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quantum-espresso/PW/examples/Extffield_example/reference/SiH4.out

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Program PWSCF v.7.1 starts on 21Sep2022 at 17:38:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 10 processors
MPI processes distributed on 1 nodes
54354 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Message from routine control_checkin :
isave not used in PW
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
gamma-point specific algorithms are used
R & G space division: proc/nbgrp/npool/nimage = 10
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 9 616 616 72
Max 42 42 12 622 622 78
Sum 405 405 101 6187 6187 751
Using Slab Decomposition
Title:
SiH4
bravais-lattice index = 0
lattice parameter (alat) = 8.0000 a.u.
unit-cell volume = 512.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 1.0E-07
mixing beta = 0.4000
number of iterations used = 8 plain mixing
energy convergence thresh.= 0.0E+00
force convergence thresh. = 0.0E+00
Exchange-correlation= SLA-PW-PBX-PBC
( 1 4 3 4 0 0 0)
nstep = 500
celldm(1)= 8.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/pizza/codes/QEdev/q-e/pseudo/Si.pbe-hgh.UPF
MD5 check sum: 644c0713ebe098a80395b411a455088e
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1141 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
PseudoPot. # 2 for H read from file:
/home/pizza/codes/QEdev/q-e/pseudo/H.pbe-hgh.UPF
MD5 check sum: 50ae4f52d34cf16cdfed4bce9c5a191e
Pseudo is Norm-conserving, Zval = 1.0
Generated in analytical, separable form
Using radial grid of 929 points, 0 beta functions with:
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
H 1.00 1.00000 H ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 1.1810788 1.1810788 1.1812500 )
2 H tau( 2) = ( 1.3992171 1.3992171 1.3875000 )
3 H tau( 3) = ( 1.1810788 1.1810788 0.8250000 )
4 H tau( 4) = ( 0.8831109 1.2610727 1.3875000 )
5 H tau( 5) = ( 1.2610727 0.8831109 1.3875000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 3094 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 0.52 MB
Estimated total dynamical RAM > 5.20 MB
Initial potential from superposition of free atoms
starting charge 7.9994, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
External force field information
--------------------------------
2 external force field(s):
1 : Repulsive planar (Fix indent lammps style) potential
axis = 3 dir = 0 pos = 5.0000 inc = 0.0050 Strength = 10.0000
2 : Repulsive planar (Fix indent lammps style) potential
axis = 3 dir = 1 pos = 11.3000 inc = -0.0050 Strength = 10.0000
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -12.14434416 Ry
estimated scf accuracy < 0.24310909 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.04E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -12.12473457 Ry
estimated scf accuracy < 0.07353773 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.19E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13237601 Ry
estimated scf accuracy < 0.00284122 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13254760 Ry
estimated scf accuracy < 0.00060476 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.56E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13271254 Ry
estimated scf accuracy < 0.00024555 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.07E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13269453 Ry
estimated scf accuracy < 0.00005496 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.87E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13272379 Ry
estimated scf accuracy < 0.00004258 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13271290 Ry
estimated scf accuracy < 0.00002266 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.83E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -12.13271732 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 10 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
k = 0.0000 0.0000 0.0000 band energies (ev):
-9.9117 -4.2218 -2.9574 -2.6312
highest occupied level (ev): -2.6312
total energy = -12.13271732 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 11 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9122 -4.2219 -2.9583 -2.6320
highest occupied level (ev): -2.6320
! total energy = -12.13271728 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02662205 -0.02662371 0.09768659
atom 2 type 2 force = -0.00550523 -0.00550422 -0.06124528
atom 3 type 2 force = 0.00297741 0.00297781 0.08679703
atom 4 type 2 force = 0.03814079 -0.00899073 -0.06161955
atom 5 type 2 force = -0.00899093 0.03814086 -0.06161879
Total force = 0.181627 Total SCF correction = 0.000196
Molecular Dynamics Calculation
Starting temperature = 300.00 K
temperature is controlled by velocity rescaling (rescaling)
mass Si = 28.09
mass H = 1.00
Time step = 3.00 a.u., 0.1451 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0001 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4486820185 9.4489154263 9.4499956146
H 11.2007595414 11.1884773651 11.1045914947
H 9.4456021133 9.4470346831 6.6014495686
H 7.0630402818 10.0848463566 11.1024517468
H 10.0849919478 7.0674802067 11.0916303590
kinetic energy (Ekin) = 0.01140052 Ry
temperature = 300.00000000 K
Ekin + Etot (const) = -12.12131676 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13297492 Ry
estimated scf accuracy < 0.00001103 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13297606 Ry
estimated scf accuracy < 0.00000349 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13297659 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9133 -4.2245 -2.9591 -2.6339
highest occupied level (ev): -2.6339
! total energy = -12.13297670 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02680635 -0.02580964 0.09801515
atom 2 type 2 force = -0.00627397 -0.00551269 -0.06158759
atom 3 type 2 force = 0.00299877 0.00324384 0.08610434
atom 4 type 2 force = 0.03867797 -0.00865288 -0.06183450
atom 5 type 2 force = -0.00859641 0.03673136 -0.06069739
Total force = 0.181079 Total SCF correction = 0.000128
Entering Dynamics: iteration = 2
time = 0.0003 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487239481 9.4491911140 9.4500256892
H 11.2077205674 11.1831635967 11.1085748465
H 9.4426031732 9.4454707329 6.6037493692
H 7.0615753483 10.0810254802 11.1042929126
H 10.0813171617 7.0704358359 11.0826613653
kinetic energy (Ekin) = 0.01165908 Ry
temperature = 306.80374180 K
Ekin + Etot (const) = -12.12131762 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13342930 Ry
estimated scf accuracy < 0.00001133 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13343051 Ry
estimated scf accuracy < 0.00000351 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13343109 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9154 -4.2289 -2.9611 -2.6365
highest occupied level (ev): -2.6365
! total energy = -12.13343120 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02692802 -0.02489608 0.09835372
atom 2 type 2 force = -0.00695881 -0.00548351 -0.06182173
atom 3 type 2 force = 0.00299791 0.00350684 0.08508146
atom 4 type 2 force = 0.03906235 -0.00828807 -0.06191759
atom 5 type 2 force = -0.00817342 0.03516081 -0.05969586
Total force = 0.180205 Total SCF correction = 0.000115
Entering Dynamics: iteration = 3
time = 0.0004 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487564103 9.4494580488 9.4500903429
H 11.2146128791 11.1777956817 11.1119477433
H 9.4396338358 9.4439414108 6.6068893014
H 7.0604961336 10.0771227638 11.1055226769
H 10.0775616677 7.0737386583 11.0731029086
kinetic energy (Ekin) = 0.01211189 Ry
temperature = 318.71941628 K
Ekin + Etot (const) = -12.12131930 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13407180 Ry
estimated scf accuracy < 0.00001208 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13407305 Ry
estimated scf accuracy < 0.00000368 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13407370 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.07E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9183 -4.2348 -2.9643 -2.6401
highest occupied level (ev): -2.6401
! total energy = -12.13407380 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02698894 -0.02387662 0.09872607
atom 2 type 2 force = -0.00759508 -0.00540681 -0.06197444
atom 3 type 2 force = 0.00299164 0.00376869 0.08368913
atom 4 type 2 force = 0.03929662 -0.00789038 -0.06188295
atom 5 type 2 force = -0.00770424 0.03340512 -0.05855782
Total force = 0.178998 Total SCF correction = 0.000125
Entering Dynamics: iteration = 4
time = 0.0006 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487793838 9.4497165891 9.4501897065
H 11.2214301937 11.1723743775 11.1147086775
H 9.4366940393 9.4424493023 6.6108556169
H 7.0598049509 10.0731421344 11.1061413819
H 10.0737300987 7.0773713375 11.0629662263
kinetic energy (Ekin) = 0.01275249 Ry
temperature = 335.57642940 K
Ekin + Etot (const) = -12.12132131 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13489298 Ry
estimated scf accuracy < 0.00001346 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13489430 Ry
estimated scf accuracy < 0.00000385 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -12.13489498 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9223 -4.2425 -2.9693 -2.6447
highest occupied level (ev): -2.6447
! total energy = -12.13489513 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02698984 -0.02274169 0.09912936
atom 2 type 2 force = -0.00818024 -0.00528739 -0.06204972
atom 3 type 2 force = 0.00297422 0.00400673 0.08195044
atom 4 type 2 force = 0.03938484 -0.00746349 -0.06173346
atom 5 type 2 force = -0.00718898 0.03148583 -0.05729662
Total force = 0.177488 Total SCF correction = 0.000142
Entering Dynamics: iteration = 5
time = 0.0007 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487928683 9.4499671339 9.4503239220
H 11.2281667330 11.1669008633 11.1168569054
H 9.4337836114 9.4409967581 6.6156311469
H 7.0595026713 10.0690878072 11.1061505036
H 10.0698275424 7.0813149216 11.0522637722
kinetic energy (Ekin) = 0.01357161 Ry
temperature = 357.13130487 K
Ekin + Etot (const) = -12.12132352 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13588120 Ry
estimated scf accuracy < 0.00001394 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13588268 Ry
estimated scf accuracy < 0.00000396 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13588339 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.00E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9272 -4.2515 -2.9753 -2.6503
highest occupied level (ev): -2.6503
! total energy = -12.13588356 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02693169 -0.02149616 0.09956738
atom 2 type 2 force = -0.00872187 -0.00511649 -0.06204953
atom 3 type 2 force = 0.00294850 0.00424924 0.07984186
atom 4 type 2 force = 0.03932936 -0.00700113 -0.06146918
atom 5 type 2 force = -0.00662431 0.02936454 -0.05589053
Total force = 0.175668 Total SCF correction = 0.000144
Entering Dynamics: iteration = 6
time = 0.0009 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487968841 9.4502101212 9.4504931431
H 11.2348171487 11.1613768266 11.1183924292
H 9.4309022984 9.4395861727 6.6211950704
H 7.0595887472 10.0649643478 11.1055526518
H 10.0658595749 7.0855484640 11.0410094303
kinetic energy (Ekin) = 0.01455766 Ry
temperature = 383.07866538 K
Ekin + Etot (const) = -12.12132590 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13702267 Ry
estimated scf accuracy < 0.00001524 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13702428 Ry
estimated scf accuracy < 0.00000422 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13702507 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13702526 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9328 -4.2617 -2.9825 -2.6564
highest occupied level (ev): -2.6564
! total energy = -12.13702527 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02681750 -0.02011960 0.10003716
atom 2 type 2 force = -0.00918402 -0.00492519 -0.06196453
atom 3 type 2 force = 0.00289699 0.00448571 0.07742935
atom 4 type 2 force = 0.03913794 -0.00652323 -0.06108855
atom 5 type 2 force = -0.00603342 0.02708232 -0.05441342
Total force = 0.173609 Total SCF correction = 0.000072
Entering Dynamics: iteration = 7
time = 0.0010 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487914715 9.4504460348 9.4506975353
H 11.2413768775 11.1558041564 11.1193160880
H 9.4280495915 9.4382198812 6.6275235652
H 7.0600612882 10.0607764752 11.1043515848
H 10.0618320307 7.0900494292 11.0292177865
kinetic energy (Ekin) = 0.01569757 Ry
temperature = 413.07509037 K
Ekin + Etot (const) = -12.12132770 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13830173 Ry
estimated scf accuracy < 0.00001632 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13830349 Ry
estimated scf accuracy < 0.00000450 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13830431 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.23E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13830451 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9395 -4.2735 -2.9912 -2.6639
highest occupied level (ev): -2.6639
! total energy = -12.13830452 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02664384 -0.01862000 0.10053839
atom 2 type 2 force = -0.00963171 -0.00466622 -0.06181723
atom 3 type 2 force = 0.00285277 0.00471451 0.07461247
atom 4 type 2 force = 0.03879354 -0.00600090 -0.06059910
atom 5 type 2 force = -0.00537076 0.02457261 -0.05273452
Total force = 0.171244 Total SCF correction = 0.000070
Entering Dynamics: iteration = 8
time = 0.0012 pico-seconds
Velocity rescaling: T ( 413.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4487774914 9.4506405361 9.4509070672
H 11.2468720297 11.1510090004 11.1194928279
H 9.4256466585 9.4371020683 6.6336535217
H 7.0608470564 10.0571482769 11.1027296426
H 10.0583466879 7.0941278329 11.0186481176
kinetic energy (Ekin) = 0.01241377 Ry
temperature = 326.66313056 K
Ekin + Etot (const) = -12.12589075 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13952542 Ry
estimated scf accuracy < 0.00001313 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13952684 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -12.13952750 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9462 -4.2851 -3.0002 -2.6719
highest occupied level (ev): -2.6719
! total energy = -12.13952767 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02643279 -0.01723058 0.10099463
atom 2 type 2 force = -0.00999127 -0.00438018 -0.06161924
atom 3 type 2 force = 0.00282078 0.00490238 0.07180241
atom 4 type 2 force = 0.03834182 -0.00551176 -0.06006601
atom 5 type 2 force = -0.00473854 0.02222014 -0.05111179
Total force = 0.168926 Total SCF correction = 0.000137
Entering Dynamics: iteration = 9
time = 0.0013 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487542181 9.4508289795 9.4511521067
H 11.2522685237 11.1461705925 11.1190611125
H 9.4232715791 9.4360326637 6.6404924867
H 7.0620114286 10.0534656531 11.1005145822
H 10.0548145548 7.0984256481 11.0075737484
kinetic energy (Ekin) = 0.01363508 Ry
temperature = 358.80151804 K
Ekin + Etot (const) = -12.12589258 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14086830 Ry
estimated scf accuracy < 0.00001502 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14086990 Ry
estimated scf accuracy < 0.00000381 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14087067 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14087087 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9534 -4.2975 -3.0096 -2.6799
highest occupied level (ev): -2.6799
! total energy = -12.14087087 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02616747 -0.01571105 0.10148064
atom 2 type 2 force = -0.01024761 -0.00409556 -0.06134416
atom 3 type 2 force = 0.00274985 0.00508339 0.06877220
atom 4 type 2 force = 0.03776698 -0.00502187 -0.05942561
atom 5 type 2 force = -0.00410174 0.01974509 -0.04948307
Total force = 0.166481 Total SCF correction = 0.000068
Entering Dynamics: iteration = 10
time = 0.0015 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4487217449 9.4510118992 9.4514328247
H 11.2575638283 11.1412917433 11.1180236578
H 9.4209236529 9.4350134547 6.6480105386
H 7.0635487284 10.0497334411 11.0977127274
H 10.0512419192 7.1029184349 10.9960107617
kinetic energy (Ekin) = 0.01497637 Ry
temperature = 394.09694748 K
Ekin + Etot (const) = -12.12589450 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14231339 Ry
estimated scf accuracy < 0.00001622 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14231515 Ry
estimated scf accuracy < 0.00000410 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14231596 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.29E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14231616 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9618 -4.3113 -3.0206 -2.6894
highest occupied level (ev): -2.6894
! total energy = -12.14231617 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02583802 -0.01407695 0.10199325
atom 2 type 2 force = -0.01048326 -0.00374689 -0.06099916
atom 3 type 2 force = 0.00268567 0.00525751 0.06533889
atom 4 type 2 force = 0.03703274 -0.00448913 -0.05866981
atom 5 type 2 force = -0.00339712 0.01705546 -0.04766316
Total force = 0.163784 Total SCF correction = 0.000070
Entering Dynamics: iteration = 11
time = 0.0016 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4486801876 9.4511898697 9.4517494013
H 11.2627556165 11.1363758956 11.1163838708
H 9.4186022462 9.4340461607 6.6561737752
H 7.0654517057 10.0459569015 11.0943315411
H 10.0476357390 7.1075796347 10.9839771281
kinetic energy (Ekin) = 0.01642049 Ry
temperature = 432.09827338 K
Ekin + Etot (const) = -12.12589568 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14384113 Ry
estimated scf accuracy < 0.00001796 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.24E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14384309 Ry
estimated scf accuracy < 0.00000442 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14384399 Ry
estimated scf accuracy < 0.00000064 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14384420 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9709 -4.3262 -3.0327 -2.7000
highest occupied level (ev): -2.7000
! total energy = -12.14384421 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02544487 -0.01232132 0.10253035
atom 2 type 2 force = -0.01067092 -0.00335625 -0.06058469
atom 3 type 2 force = 0.00261223 0.00542507 0.06157615
atom 4 type 2 force = 0.03615035 -0.00392813 -0.05780324
atom 5 type 2 force = -0.00264678 0.01418062 -0.04571858
Total force = 0.160926 Total SCF correction = 0.000084
Entering Dynamics: iteration = 12
time = 0.0017 pico-seconds
Velocity rescaling: T ( 432.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4486366146 9.4513338298 9.4520492326
H 11.2669762453 11.1322466807 11.1144192973
H 9.4166937548 9.4332937435 6.6635837287
H 7.0673943042 10.0427713550 11.0909434318
H 10.0446047951 7.1116035519 10.9734987952
kinetic energy (Ekin) = 0.01256961 Ry
temperature = 330.76400032 K
Ekin + Etot (const) = -12.13127461 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14519734 Ry
estimated scf accuracy < 0.00001382 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14519886 Ry
estimated scf accuracy < 0.00000334 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14519955 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -12.14519970 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9794 -4.3397 -3.0439 -2.7099
highest occupied level (ev): -2.7099
! total energy = -12.14519972 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02504205 -0.01074722 0.10299983
atom 2 type 2 force = -0.01077793 -0.00299457 -0.06016767
atom 3 type 2 force = 0.00253959 0.00555658 0.05811960
atom 4 type 2 force = 0.03526330 -0.00343524 -0.05696774
atom 5 type 2 force = -0.00198292 0.01162045 -0.04398402
Total force = 0.158386 Total SCF correction = 0.000087
Entering Dynamics: iteration = 13
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4485842373 9.4514740113 9.4523852765
H 11.2710904481 11.1280878962 11.1118606017
H 9.4148103405 9.4325961945 6.6715675806
H 7.0696851080 10.0395518875 11.0869927980
H 10.0415542709 7.1157422145 10.9625861448
kinetic energy (Ekin) = 0.01392411 Ry
temperature = 366.40715303 K
Ekin + Etot (const) = -12.13127561 Ry
Linear momentum : -0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14662279 Ry
estimated scf accuracy < 0.00001540 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.92E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14662448 Ry
estimated scf accuracy < 0.00000363 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14662526 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14662542 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9886 -4.3541 -3.0560 -2.7209
highest occupied level (ev): -2.7209
! total energy = -12.14662544 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02458780 -0.00908226 0.10348381
atom 2 type 2 force = -0.01082854 -0.00259114 -0.05968142
atom 3 type 2 force = 0.00246162 0.00568352 0.05435642
atom 4 type 2 force = 0.03423018 -0.00291424 -0.05602236
atom 5 type 2 force = -0.00127546 0.00890412 -0.04213646
Total force = 0.155724 Total SCF correction = 0.000097
Entering Dynamics: iteration = 14
time = 0.0020 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4485232155 9.4516109997 9.4527577030
H 11.2750977252 11.1239035256 11.1087125857
H 9.4129512334 9.4319547670 6.6800881717
H 7.0723139156 10.0363036435 11.0824889749
H 10.0384911523 7.1199688002 10.9512574205
kinetic energy (Ekin) = 0.01534884 Ry
temperature = 403.89846132 K
Ekin + Etot (const) = -12.13127660 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14810009 Ry
estimated scf accuracy < 0.00001704 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14810197 Ry
estimated scf accuracy < 0.00000394 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14810283 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.61E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14810300 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.99E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-9.9987 -4.3693 -3.0691 -2.7330
highest occupied level (ev): -2.7330
! total energy = -12.14810302 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02406124 -0.00732993 0.10397726
atom 2 type 2 force = -0.01083103 -0.00214763 -0.05912559
atom 3 type 2 force = 0.00237480 0.00580561 0.05029616
atom 4 type 2 force = 0.03304753 -0.00236339 -0.05496427
atom 5 type 2 force = -0.00053006 0.00603534 -0.04018355
Total force = 0.152974 Total SCF correction = 0.000113
Entering Dynamics: iteration = 15
time = 0.0022 pico-seconds
Velocity rescaling: T ( 403.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4484621653 9.4517264842 9.4531152297
H 11.2784443896 11.1202760786 11.1054156809
H 9.4113724381 9.4314592890 6.6879281685
H 7.0749058419 10.0334808534 11.0780646776
H 10.0358460130 7.1236710187 10.9410971304
kinetic energy (Ekin) = 0.01258672 Ry
temperature = 331.21429358 K
Ekin + Etot (const) = -12.13551630 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14942436 Ry
estimated scf accuracy < 0.00001340 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14942594 Ry
estimated scf accuracy < 0.00000330 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14942676 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.57E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14942677 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -12.14942687 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0081 -4.3833 -3.0814 -2.7445
highest occupied level (ev): -2.7445
! total energy = -12.14942683 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02354223 -0.00576237 0.10437965
atom 2 type 2 force = -0.01078246 -0.00172577 -0.05857225
atom 3 type 2 force = 0.00229262 0.00590975 0.04653302
atom 4 type 2 force = 0.03188408 -0.00185624 -0.05393714
atom 5 type 2 force = 0.00014799 0.00343464 -0.03840328
Total force = 0.150512 Total SCF correction = 0.000149
Entering Dynamics: iteration = 16
time = 0.0023 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4483928381 9.4518399427 9.4535094541
H 11.2816845833 11.1166315906 11.1015404080
H 9.4098162811 9.4310221664 6.6962276526
H 7.0778126055 10.0306397339 11.0731077814
H 10.0332023351 7.1274071523 10.9305576295
kinetic energy (Ekin) = 0.01390983 Ry
temperature = 366.03152918 K
Ekin + Etot (const) = -12.13551699 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15078694 Ry
estimated scf accuracy < 0.00001432 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15078870 Ry
estimated scf accuracy < 0.00000355 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15078960 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15078956 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15078970 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.73E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15078965 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0180 -4.3976 -3.0947 -2.7574
highest occupied level (ev): -2.7574
! total energy = -12.15078967 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02294631 -0.00411029 0.10481456
atom 2 type 2 force = -0.01067886 -0.00126417 -0.05795118
atom 3 type 2 force = 0.00220162 0.00600492 0.04245242
atom 4 type 2 force = 0.03056412 -0.00132412 -0.05279366
atom 5 type 2 force = 0.00085943 0.00069366 -0.03652214
Total force = 0.148003 Total SCF correction = 0.000025
Entering Dynamics: iteration = 17
time = 0.0025 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4483154435 9.4519519562 9.4539405291
H 11.2848193293 11.1129746196 11.0970928997
H 9.4082818639 9.4306443390 6.7049463306
H 7.0810211727 10.0277855395 11.0676295774
H 10.0305671436 7.1311501355 10.9196574929
kinetic energy (Ekin) = 0.01527179 Ry
temperature = 401.87079947 K
Ekin + Etot (const) = -12.13551789 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15217191 Ry
estimated scf accuracy < 0.00001785 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.23E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15217377 Ry
estimated scf accuracy < 0.00000389 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.86E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15217472 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15217483 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15217491 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0288 -4.4129 -3.1084 -2.7706
highest occupied level (ev): -2.7706
! total energy = -12.15217488 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02227898 -0.00240211 0.10523097
atom 2 type 2 force = -0.01052575 -0.00076470 -0.05727471
atom 3 type 2 force = 0.00210570 0.00609474 0.03817600
atom 4 type 2 force = 0.02910063 -0.00076851 -0.05155634
atom 5 type 2 force = 0.00159840 -0.00215942 -0.03457592
Total force = 0.145515 Total SCF correction = 0.000130
Entering Dynamics: iteration = 18
time = 0.0026 pico-seconds
Velocity rescaling: T ( 401.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4482407412 9.4520478921 9.4543499779
H 11.2874238367 11.1098074191 11.0926846646
H 9.4069769088 9.4303780754 6.7128562984
H 7.0840807504 10.0253119061 11.0623872794
H 10.0283061023 7.1343627772 10.9098982777
kinetic energy (Ekin) = 0.01251588 Ry
temperature = 329.35010744 K
Ekin + Etot (const) = -12.13965900 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15339310 Ry
estimated scf accuracy < 0.00001302 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15339464 Ry
estimated scf accuracy < 0.00000319 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15339555 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15339542 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15339561 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.39E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -12.15339551 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0386 -4.4263 -3.1214 -2.7836
highest occupied level (ev): -2.7836
! total energy = -12.15339554 Ry
estimated scf accuracy < 5.4E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02162227 -0.00087849 0.10557653
atom 2 type 2 force = -0.01034086 -0.00029766 -0.05661623
atom 3 type 2 force = 0.00201193 0.00616787 0.03421467
atom 4 type 2 force = 0.02768696 -0.00026088 -0.05036832
atom 5 type 2 force = 0.00226424 -0.00473084 -0.03280665
Total force = 0.143343 Total SCF correction = 0.000036
Entering Dynamics: iteration = 19
time = 0.0028 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4481584370 9.4521435191 9.4547965452
H 11.2899262340 11.1066372793 11.0877173760
H 9.4056918205 9.4301727162 6.7211041169
H 7.0874137213 10.0228356968 11.0566476226
H 10.0260674191 7.1375287045 10.8998151152
kinetic energy (Ekin) = 0.01373589 Ry
temperature = 361.45424686 K
Ekin + Etot (const) = -12.13965965 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15462857 Ry
estimated scf accuracy < 0.00001488 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.86E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15463019 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15463129 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15463124 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.42E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15463124 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15463126 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15463122 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0491 -4.4403 -3.1350 -2.7973
highest occupied level (ev): -2.7973
! total energy = -12.15463124 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02089334 0.00067542 0.10590807
atom 2 type 2 force = -0.01010178 0.00020707 -0.05589722
atom 3 type 2 force = 0.00191417 0.00623706 0.03004685
atom 4 type 2 force = 0.02612879 0.00027075 -0.04907923
atom 5 type 2 force = 0.00295215 -0.00739031 -0.03097846
Total force = 0.141209 Total SCF correction = 0.000062
Entering Dynamics: iteration = 20
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4480687871 9.4522393836 9.4552803476
H 11.2923288819 11.1034691842 11.0821981338
H 9.4044256335 9.4300289444 6.7296486311
H 7.0910046994 10.0203621609 11.0504233359
H 10.0238578868 7.1406216567 10.8894260578
kinetic energy (Ekin) = 0.01497090 Ry
temperature = 393.95293340 K
Ekin + Etot (const) = -12.13966034 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15586544 Ry
estimated scf accuracy < 0.00001685 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15586727 Ry
estimated scf accuracy < 0.00000367 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15586822 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.87E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15586822 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15586836 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15586830 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0600 -4.4544 -3.1493 -2.8122
highest occupied level (ev): -2.8122
! total energy = -12.15586833 Ry
estimated scf accuracy < 6.5E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02008577 0.00224013 0.10619511
atom 2 type 2 force = -0.00980644 0.00075398 -0.05511145
atom 3 type 2 force = 0.00180992 0.00630609 0.02567729
atom 4 type 2 force = 0.02442094 0.00083075 -0.04767925
atom 5 type 2 force = 0.00366134 -0.01013096 -0.02908171
Total force = 0.139120 Total SCF correction = 0.000018
Entering Dynamics: iteration = 21
time = 0.0030 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4479720755 9.4523360357 9.4558014858
H 11.2946346966 11.1003085343 11.0761346970
H 9.4031773185 9.4299474417 6.7384466941
H 7.0948368205 10.0178968283 11.0437282435
H 10.0216845082 7.1436145713 10.8787498349
kinetic energy (Ekin) = 0.01620724 Ry
temperature = 426.48676508 K
Ekin + Etot (const) = -12.13966109 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15709045 Ry
estimated scf accuracy < 0.00001890 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.36E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15709239 Ry
estimated scf accuracy < 0.00000405 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15709349 Ry
estimated scf accuracy < 0.00000071 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.86E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15709347 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15709365 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.44E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -12.15709356 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0715 -4.4687 -3.1642 -2.8279
highest occupied level (ev): -2.8279
! total energy = -12.15709360 Ry
estimated scf accuracy < 6.4E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01919638 0.00382278 0.10644503
atom 2 type 2 force = -0.00946086 0.00133350 -0.05426531
atom 3 type 2 force = 0.00169950 0.00636959 0.02113572
atom 4 type 2 force = 0.02257023 0.00141410 -0.04617619
atom 5 type 2 force = 0.00438751 -0.01293997 -0.02713926
Total force = 0.137138 Total SCF correction = 0.000017
Entering Dynamics: iteration = 22
time = 0.0032 pico-seconds
Velocity rescaling: T ( 426.5K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4478842142 9.4524184420 9.4562759895
H 11.2964751682 11.0976708574 11.0705134390
H 9.4021471354 9.4299419814 6.7460343534
H 7.0982736978 10.0158431115 11.0376570900
H 10.0199050146 7.1459969607 10.8695276769
kinetic energy (Ekin) = 0.01234427 Ry
temperature = 324.83431840 K
Ekin + Etot (const) = -12.14474933 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15811696 Ry
estimated scf accuracy < 0.00001363 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15811834 Ry
estimated scf accuracy < 0.00000329 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.11E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15811942 Ry
estimated scf accuracy < 0.00000072 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.96E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15811938 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.96E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15812283 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.96E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15811612 Ry
estimated scf accuracy < 0.00001749 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.96E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0819 -4.4811 -3.1775 -2.8419
highest occupied level (ev): -2.8419
! total energy = -12.15811930 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01837740 0.00515195 0.10663042
atom 2 type 2 force = -0.00911988 0.00185048 -0.05349626
atom 3 type 2 force = 0.00160430 0.00641672 0.01718432
atom 4 type 2 force = 0.02088773 0.00191640 -0.04482906
atom 5 type 2 force = 0.00500525 -0.01533555 -0.02548943
Total force = 0.135578 Total SCF correction = 0.000118
Entering Dynamics: iteration = 23
time = 0.0033 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4477898918 9.4525026597 9.4567879821
H 11.2982255861 11.0950514531 11.0643639354
H 9.4011327939 9.4299998826 6.7537916983
H 7.1019168297 10.0138083181 11.0311432746
H 10.0181749452 7.1482279202 10.8600538252
kinetic energy (Ekin) = 0.01336966 Ry
temperature = 351.81718555 K
Ekin + Etot (const) = -12.14474963 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15913745 Ry
estimated scf accuracy < 0.00001371 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15913899 Ry
estimated scf accuracy < 0.00000339 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15914009 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15914001 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15914143 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15913940 Ry
estimated scf accuracy < 0.00000612 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15913986 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.74E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15913992 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -12.15913992 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 10 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.78E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.0919 -4.4929 -3.1913 -2.8571
highest occupied level (ev): -2.8571
! total energy = -12.15913996 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01746906 0.00643423 0.10669479
atom 2 type 2 force = -0.00871895 0.00241487 -0.05265878
atom 3 type 2 force = 0.00149941 0.00646789 0.01307055
atom 4 type 2 force = 0.01904964 0.00246325 -0.04334550
atom 5 type 2 force = 0.00563895 -0.01778024 -0.02376107
Total force = 0.134016 Total SCF correction = 0.000097
Entering Dynamics: iteration = 24
time = 0.0035 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4476894277 9.4525891395 9.4573374864
H 11.2998899092 11.0924558942 11.0576944561
H 9.4001332582 9.4301216506 6.7616781075
H 7.1057480661 10.0117978479 11.0242014468
H 10.0165005572 7.1502833098 10.8503453463
kinetic energy (Ekin) = 0.01438991 Ry
temperature = 378.66439043 K
Ekin + Etot (const) = -12.14475006 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -12.16014379 Ry
estimated scf accuracy < 0.00001733 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.16014548 Ry
estimated scf accuracy < 0.00000366 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -12.16014654 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -12.16014649 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1022 -4.5050 -3.2047 -2.8715
highest occupied level (ev): -2.8715
! total energy = -12.16014657 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01648105 0.00769778 0.10671498
atom 2 type 2 force = -0.00826642 0.00302455 -0.05175890
atom 3 type 2 force = 0.00139911 0.00651117 0.00884703
atom 4 type 2 force = 0.01706638 0.00302681 -0.04177991
atom 5 type 2 force = 0.00628197 -0.02026031 -0.02202320
Total force = 0.132586 Total SCF correction = 0.000108
Entering Dynamics: iteration = 25
time = 0.0036 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4475831692 9.4526783257 9.4579245094
H 11.3014726061 11.0898902010 11.0505138866
H 9.3991475379 9.4303077127 6.7696518762
H 7.1097478234 10.0098172658 11.0168470658
H 10.0148882002 7.1521386403 10.8404194007
kinetic energy (Ekin) = 0.01539548 Ry
temperature = 405.12569281 K
Ekin + Etot (const) = -12.14475109 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16112808 Ry
estimated scf accuracy < 0.00001815 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.27E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16112990 Ry
estimated scf accuracy < 0.00000386 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16113098 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.32E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16113093 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1133 -4.5168 -3.2196 -2.8882
highest occupied level (ev): -2.8882
! total energy = -12.16113102 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01541426 0.00890636 0.10664952
atom 2 type 2 force = -0.00776770 0.00365098 -0.05080786
atom 3 type 2 force = 0.00128990 0.00655522 0.00455465
atom 4 type 2 force = 0.01497131 0.00360807 -0.04011997
atom 5 type 2 force = 0.00692075 -0.02272063 -0.02027634
Total force = 0.131277 Total SCF correction = 0.000096
Entering Dynamics: iteration = 26
time = 0.0038 pico-seconds
Velocity rescaling: T ( 405.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4474863112 9.4527582043 9.4584671556
H 11.3027578617 11.0877183978 11.0438330962
H 9.3983120336 9.4305325538 6.7765585136
H 7.1133375657 10.0081485442 11.0101222423
H 10.0135690581 7.1535108532 10.8316776148
kinetic energy (Ekin) = 0.01218682 Ry
temperature = 320.69103261 K
Ekin + Etot (const) = -12.14894420 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196408 Ry
estimated scf accuracy < 0.00001324 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196538 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196650 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196654 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.64E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196611 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.64E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196651 Ry
estimated scf accuracy < 0.00000250 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196635 Ry
estimated scf accuracy < 0.00000085 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.64E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16196637 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1240 -4.5271 -3.2337 -2.9044
highest occupied level (ev): -2.9044
! total energy = -12.16196631 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01442239 0.00988349 0.10648361
atom 2 type 2 force = -0.00730788 0.00419337 -0.04995968
atom 3 type 2 force = 0.00118656 0.00658667 0.00091129
atom 4 type 2 force = 0.01308643 0.00411846 -0.03863344
atom 5 type 2 force = 0.00745727 -0.02478199 -0.01880179
Total force = 0.130235 Total SCF correction = 0.000169
Entering Dynamics: iteration = 27
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4473843827 9.4528415577 9.4590472393
H 11.3039709561 11.0855880017 11.0366589819
H 9.3974882460 9.4308224345 6.7834741495
H 7.1170565291 10.0065204902 11.0030159353
H 10.0123235523 7.1546383580 10.8227501717
kinetic energy (Ekin) = 0.01302172 Ry
temperature = 342.66118753 K
Ekin + Etot (const) = -12.14894459 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278740 Ry
estimated scf accuracy < 0.00001257 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.57E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278905 Ry
estimated scf accuracy < 0.00000305 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278990 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278986 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16279085 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.78E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278898 Ry
estimated scf accuracy < 0.00000425 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.78E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278995 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -12.16278981 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1337 -4.5366 -3.2473 -2.9202
highest occupied level (ev): -2.9202
! total energy = -12.16278985 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01334903 0.01077769 0.10623104
atom 2 type 2 force = -0.00676801 0.00480384 -0.04902647
atom 3 type 2 force = 0.00108664 0.00662452 -0.00289939
atom 4 type 2 force = 0.01103363 0.00465701 -0.03701663
atom 5 type 2 force = 0.00799676 -0.02686306 -0.01728855
Total force = 0.129242 Total SCF correction = 0.000021
Entering Dynamics: iteration = 28
time = 0.0041 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4472777610 9.4529287003 9.4596646714
H 11.3051172203 11.0835050410 11.0290007587
H 9.3966751883 9.4311777286 6.7903611555
H 7.1208844435 10.0049384215 10.9955441098
H 10.0111570100 7.1555006050 10.8136520140
kinetic energy (Ekin) = 0.01384537 Ry
temperature = 364.33507532 K
Ekin + Etot (const) = -12.14894449 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359445 Ry
estimated scf accuracy < 0.00001472 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359611 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359711 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359710 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359918 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.88E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359490 Ry
estimated scf accuracy < 0.00001053 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.88E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359719 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16359706 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1439 -4.5458 -3.2614 -2.9366
highest occupied level (ev): -2.9366
! total energy = -12.16359706 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01220232 0.01157820 0.10585916
atom 2 type 2 force = -0.00618580 0.00544063 -0.04805590
atom 3 type 2 force = 0.00098602 0.00665799 -0.00666370
atom 4 type 2 force = 0.00887492 0.00521495 -0.03533463
atom 5 type 2 force = 0.00852719 -0.02889176 -0.01580493
Total force = 0.128327 Total SCF correction = 0.000112
Entering Dynamics: iteration = 29
time = 0.0042 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4471668491 9.4530199136 9.4603193214
H 11.3062024030 11.0814758033 11.0208680106
H 9.3958718670 9.4315987666 6.7971823613
H 7.1247999927 10.0034078476 10.9877233748
H 10.0100746689 7.1560775622 10.8043977914
kinetic energy (Ekin) = 0.01465269 Ry
temperature = 385.57945214 K
Ekin + Etot (const) = -12.14894437 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438166 Ry
estimated scf accuracy < 0.00001470 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438346 Ry
estimated scf accuracy < 0.00000350 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438445 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438444 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438814 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.78E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438064 Ry
estimated scf accuracy < 0.00001890 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.78E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438456 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -12.16438433 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1541 -4.5544 -3.2760 -2.9540
highest occupied level (ev): -2.9540
! total energy = -12.16438441 Ry
estimated scf accuracy < 8.1E-10 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01097611 0.01228300 0.10534165
atom 2 type 2 force = -0.00556033 0.00610553 -0.04701606
atom 3 type 2 force = 0.00088301 0.00668970 -0.01045486
atom 4 type 2 force = 0.00660843 0.00578716 -0.03355637
atom 5 type 2 force = 0.00904500 -0.03086539 -0.01431436
Total force = 0.127453 Total SCF correction = 0.000007
Entering Dynamics: iteration = 30
time = 0.0044 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4470520783 9.4531154454 9.4610110073
H 11.3072326807 11.0795068544 11.0122710052
H 9.3950772649 9.4320858616 6.8039003313
H 7.1287807964 10.0019344185 10.9795712894
H 10.0090816421 7.1563497411 10.7950022226
kinetic energy (Ekin) = 0.01544015 Ry
temperature = 406.30105239 K
Ekin + Etot (const) = -12.14894426 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514620 Ry
estimated scf accuracy < 0.00001632 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514804 Ry
estimated scf accuracy < 0.00000381 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514914 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.55E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514916 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.55E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514923 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.55E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514893 Ry
estimated scf accuracy < 0.00000576 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514910 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514916 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.35E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16514910 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 10 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1644 -4.5625 -3.2909 -2.9715
highest occupied level (ev): -2.9715
! total energy = -12.16514910 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00967345 0.01287360 0.10470609
atom 2 type 2 force = -0.00488696 0.00679869 -0.04594396
atom 3 type 2 force = 0.00077977 0.00671887 -0.01417402
atom 4 type 2 force = 0.00423499 0.00637520 -0.03171624
atom 5 type 2 force = 0.00954566 -0.03276636 -0.01287187
Total force = 0.126670 Total SCF correction = 0.000083
Entering Dynamics: iteration = 31
time = 0.0045 pico-seconds
Velocity rescaling: T ( 406.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4469500567 9.4532020603 9.4616421743
H 11.3080697257 11.0778821015 11.0044300665
H 9.3944021759 9.4325707595 6.8095330139
H 7.1322432549 10.0007312762 10.9722531540
H 10.0083226082 7.1562600706 10.7868016594
kinetic energy (Ekin) = 0.01201091 Ry
temperature = 316.06220014 K
Ekin + Etot (const) = -12.15313819 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579477 Ry
estimated scf accuracy < 0.00001198 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579625 Ry
estimated scf accuracy < 0.00000286 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579704 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.23E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579705 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579689 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.20E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579707 Ry
estimated scf accuracy < 0.00000162 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.20E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579702 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.40E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16579702 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1734 -4.5688 -3.3040 -2.9873
highest occupied level (ev): -2.9873
! total energy = -12.16579700 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00849085 0.01324858 0.10399199
atom 2 type 2 force = -0.00426548 0.00742107 -0.04497368
atom 3 type 2 force = 0.00069239 0.00674357 -0.01729698
atom 4 type 2 force = 0.00210871 0.00689442 -0.03006182
atom 5 type 2 force = 0.00995523 -0.03430764 -0.01165951
Total force = 0.125979 Total SCF correction = 0.000116
Entering Dynamics: iteration = 32
time = 0.0046 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4468450498 9.4532933332 9.4623099026
H 11.3088646514 11.0763306276 10.9961450379
H 9.3937339239 9.4331222464 6.8149948987
H 7.1357265357 9.9995962124 10.9646381750
H 10.0076618766 7.1558316314 10.7784859651
kinetic energy (Ekin) = 0.01265924 Ry
temperature = 333.12270358 K
Ekin + Etot (const) = -12.15313776 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643713 Ry
estimated scf accuracy < 0.00001209 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643873 Ry
estimated scf accuracy < 0.00000293 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643950 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643947 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.79E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643948 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643953 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -12.16643950 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1822 -4.5743 -3.3174 -3.0036
highest occupied level (ev): -3.0036
! total energy = -12.16643947 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00724228 0.01349016 0.10312528
atom 2 type 2 force = -0.00359561 0.00807259 -0.04395028
atom 3 type 2 force = 0.00060552 0.00676648 -0.02035460
atom 4 type 2 force = -0.00010925 0.00742406 -0.02833639
atom 5 type 2 force = 0.01034161 -0.03575330 -0.01048400
Total force = 0.125270 Total SCF correction = 0.000131
Entering Dynamics: iteration = 33
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4467374967 9.4533893489 9.4630138875
H 11.3096240724 11.0748588661 10.9874260250
H 9.3930716511 9.4337405485 6.8202557931
H 7.1392087378 9.9985344570 10.9567433900
H 10.0071032626 7.1550501485 10.7700667473
kinetic energy (Ekin) = 0.01330222 Ry
temperature = 350.04236662 K
Ekin + Etot (const) = -12.15313726 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16707379 Ry
estimated scf accuracy < 0.00001257 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.57E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16707547 Ry
estimated scf accuracy < 0.00000306 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16707625 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16707618 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1903 -4.5784 -3.3305 -3.0197
highest occupied level (ev): -3.0197
! total energy = -12.16707625 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00593427 0.01358055 0.10209163
atom 2 type 2 force = -0.00287715 0.00875711 -0.04287694
atom 3 type 2 force = 0.00052220 0.00678980 -0.02332213
atom 4 type 2 force = -0.00241335 0.00796563 -0.02654588
atom 5 type 2 force = 0.01070257 -0.03709310 -0.00934668
Total force = 0.124530 Total SCF correction = 0.000086
Entering Dynamics: iteration = 34
time = 0.0049 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4466278572 9.4534901393 9.4637537657
H 11.3103550833 11.0734735760 10.9782836264
H 9.3924145348 9.4344258962 6.8252863946
H 7.1426671093 9.9975513578 10.9485864795
H 10.0066503305 7.1539023921 10.7615552361
kinetic energy (Ekin) = 0.01393926 Ry
temperature = 366.80580803 K
Ekin + Etot (const) = -12.15313699 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16770496 Ry
estimated scf accuracy < 0.00001378 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.72E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16770668 Ry
estimated scf accuracy < 0.00000331 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16770751 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.79E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16770744 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16770758 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16770751 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1994 -4.5829 -3.3451 -3.0375
highest occupied level (ev): -3.0375
! total energy = -12.16770754 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00457139 0.01351097 0.10086866
atom 2 type 2 force = -0.00213252 0.00945017 -0.04177079
atom 3 type 2 force = 0.00043388 0.00681210 -0.02612245
atom 4 type 2 force = -0.00475971 0.00851125 -0.02470898
atom 5 type 2 force = 0.01102975 -0.03828450 -0.00826644
Total force = 0.123721 Total SCF correction = 0.000033
Entering Dynamics: iteration = 35
time = 0.0051 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4465166106 9.4535956798 9.4645291072
H 11.3110650366 11.0721816011 10.9687287647
H 9.3917617028 9.4351785094 6.8300590516
H 7.1460784814 9.9966523024 10.9401855816
H 10.0063063109 7.1523765978 10.7529620986
kinetic energy (Ekin) = 0.01457066 Ry
temperature = 383.42084091 K
Ekin + Etot (const) = -12.15313688 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16833131 Ry
estimated scf accuracy < 0.00001468 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.83E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16833308 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16833396 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.21E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16833389 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -12.16833402 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.29E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2080 -4.5860 -3.3591 -3.0547
highest occupied level (ev): -3.0547
! total energy = -12.16833397 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00315443 0.01328197 0.09946253
atom 2 type 2 force = -0.00135161 0.01016466 -0.04063710
atom 3 type 2 force = 0.00035375 0.00683015 -0.02873114
atom 4 type 2 force = -0.00717254 0.00906343 -0.02283588
atom 5 type 2 force = 0.01132483 -0.03934021 -0.00725841
Total force = 0.122848 Total SCF correction = 0.000168
Entering Dynamics: iteration = 36
time = 0.0052 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4464042549 9.4537058900 9.4653394175
H 11.3117616436 11.0709899965 10.9587726345
H 9.3911123639 9.4359985666 6.8345480047
H 7.1494190287 9.9958427433 10.9315591922
H 10.0060741176 7.1504623411 10.7442972883
kinetic energy (Ekin) = 0.01519756 Ry
temperature = 399.91742916 K
Ekin + Etot (const) = -12.15313641 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16895392 Ry
estimated scf accuracy < 0.00001354 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.69E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16895587 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16895663 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16895660 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16895669 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2162 -4.5880 -3.3734 -3.0724
highest occupied level (ev): -3.0724
! total energy = -12.16895667 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00169116 0.01287746 0.09786923
atom 2 type 2 force = -0.00052503 0.01090712 -0.03945175
atom 3 type 2 force = 0.00027344 0.00684881 -0.03121909
atom 4 type 2 force = -0.00964389 0.00962173 -0.02090349
atom 5 type 2 force = 0.01158664 -0.04025511 -0.00629490
Total force = 0.121907 Total SCF correction = 0.000120
Entering Dynamics: iteration = 37
time = 0.0054 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462913046 9.4538206276 9.4661841366
H 11.3124530662 11.0699060935 10.9484269404
H 9.3904657251 9.4368862520 6.8387286868
H 7.1526643480 9.9951281934 10.9227263926
H 10.0059563359 7.1481505877 10.7355703194
kinetic energy (Ekin) = 0.01582091 Ry
temperature = 416.32059093 K
Ekin + Etot (const) = -12.15313576 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16957411 Ry
estimated scf accuracy < 0.00001428 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16957611 Ry
estimated scf accuracy < 0.00000360 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16957690 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.75E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16957689 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.14E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -12.16957697 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2241 -4.5890 -3.3880 -3.0903
highest occupied level (ev): -3.0903
! total energy = -12.16957696 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00018680 0.01229334 0.09607580
atom 2 type 2 force = 0.00033518 0.01166821 -0.03823406
atom 3 type 2 force = 0.00019732 0.00686570 -0.03350701
atom 4 type 2 force = -0.01215640 0.01018261 -0.01893622
atom 5 type 2 force = 0.01181071 -0.04100986 -0.00539851
Total force = 0.120873 Total SCF correction = 0.000103
Entering Dynamics: iteration = 38
time = 0.0055 pico-seconds
Velocity rescaling: T ( 416.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4461953576 9.4539223483 9.4669349806
H 11.3130433111 11.0691012062 10.9392671400
H 9.3899187543 9.4377075859 6.8419467244
H 7.1552991994 9.9946221733 10.9150414145
H 10.0059729774 7.1457832354 10.7281088564
kinetic energy (Ekin) = 0.01188784 Ry
temperature = 312.82368527 K
Ekin + Etot (const) = -12.15768911 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -12.17011262 Ry
estimated scf accuracy < 0.00001060 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -12.17011412 Ry
estimated scf accuracy < 0.00000271 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -12.17011468 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -12.17011469 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2307 -4.5889 -3.4004 -3.1055
highest occupied level (ev): -3.1055
! total energy = -12.17011473 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00111845 0.01161881 0.09436443
atom 2 type 2 force = 0.00109078 0.01232808 -0.03718318
atom 3 type 2 force = 0.00013644 0.00688000 -0.03522008
atom 4 type 2 force = -0.01430541 0.01065633 -0.01725007
atom 5 type 2 force = 0.01195974 -0.04148322 -0.00471109
Total force = 0.119860 Total SCF correction = 0.000146
Entering Dynamics: iteration = 39
time = 0.0057 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4460998039 9.4540281538 9.4677190011
H 11.3136443269 11.0684180517 10.9297401767
H 9.3893731308 9.4385968559 6.8448169835
H 7.1577927928 9.9942213785 10.9071861016
H 10.0061077146 7.1430062596 10.7206008739
kinetic energy (Ekin) = 0.01242622 Ry
temperature = 326.99092511 K
Ekin + Etot (const) = -12.15768850 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17066658 Ry
estimated scf accuracy < 0.00001070 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17066816 Ry
estimated scf accuracy < 0.00000280 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17066870 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.86E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17066874 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2368 -4.5877 -3.4129 -3.1209
highest occupied level (ev): -3.1209
! total energy = -12.17066877 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00243994 0.01076486 0.09244005
atom 2 type 2 force = 0.00187453 0.01300083 -0.03609132
atom 3 type 2 force = 0.00007999 0.00689035 -0.03672533
atom 4 type 2 force = -0.01646408 0.01112512 -0.01553807
atom 5 type 2 force = 0.01206962 -0.04178116 -0.00408533
Total force = 0.118670 Total SCF correction = 0.000127
Entering Dynamics: iteration = 40
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4460051079 9.4541377441 9.4685355215
H 11.3142638527 11.0678632732 10.9198568317
H 9.3888282970 9.4395541643 6.8473246006
H 7.1601238127 9.9939304381 10.8991773590
H 10.0063616326 7.1398167182 10.7130525511
kinetic energy (Ekin) = 0.01298096 Ry
temperature = 341.58858884 K
Ekin + Etot (const) = -12.15768781 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17123810 Ry
estimated scf accuracy < 0.00001115 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17123974 Ry
estimated scf accuracy < 0.00000294 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17124028 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.84E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17124034 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.84E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2426 -4.5854 -3.4256 -3.1363
highest occupied level (ev): -3.1363
! total energy = -12.17124036 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00377195 0.00973033 0.09031800
atom 2 type 2 force = 0.00268088 0.01368336 -0.03497651
atom 3 type 2 force = 0.00002788 0.00689824 -0.03798990
atom 4 type 2 force = -0.01861778 0.01158662 -0.01381882
atom 5 type 2 force = 0.01213707 -0.04189855 -0.00353278
Total force = 0.117311 Total SCF correction = 0.000122
Entering Dynamics: iteration = 41
time = 0.0060 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4459117381 9.4542507553 9.4693837958
H 11.3149098506 11.0674436101 10.9096281134
H 9.3882837386 9.4405795889 6.8494570889
H 7.1622709924 9.9937539091 10.8910321634
H 10.0067353974 7.1362134522 10.7054693441
kinetic energy (Ekin) = 0.01355322 Ry
temperature = 356.64729445 K
Ekin + Etot (const) = -12.15768714 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17182825 Ry
estimated scf accuracy < 0.00001155 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17182995 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17183049 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -12.17183057 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2480 -4.5819 -3.4383 -3.1516
highest occupied level (ev): -3.1516
! total energy = -12.17183059 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00510638 0.00851567 0.08799114
atom 2 type 2 force = 0.00350687 0.01437342 -0.03383752
atom 3 type 2 force = -0.00001946 0.00690304 -0.03901035
atom 4 type 2 force = -0.02075470 0.01203785 -0.01209414
atom 5 type 2 force = 0.01216091 -0.04182998 -0.00304913
Total force = 0.115772 Total SCF correction = 0.000105
Entering Dynamics: iteration = 42
time = 0.0061 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4458201636 9.4543667605 9.4702630060
H 11.3155904768 11.0671658764 10.8990652686
H 9.3877389880 9.4416731771 6.8512043718
H 7.1642132312 9.9936962471 10.8827675450
H 10.0072292443 7.1321971387 10.6978560287
kinetic energy (Ekin) = 0.01414407 Ry
temperature = 372.19537617 K
Ekin + Etot (const) = -12.15768652 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17243783 Ry
estimated scf accuracy < 0.00001204 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17243959 Ry
estimated scf accuracy < 0.00000326 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17244015 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.01E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17244024 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2530 -4.5774 -3.4511 -3.1669
highest occupied level (ev): -3.1669
! total energy = -12.17244026 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00643462 0.00712270 0.08546651
atom 2 type 2 force = 0.00434943 0.01506845 -0.03267974
atom 3 type 2 force = -0.00006191 0.00690448 -0.03977516
atom 4 type 2 force = -0.02286242 0.01247639 -0.01037435
atom 5 type 2 force = 0.01214028 -0.04157201 -0.00263726
Total force = 0.114057 Total SCF correction = 0.000091
Entering Dynamics: iteration = 43
time = 0.0062 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4457308514 9.4544852698 9.4711722643
H 11.3163140513 11.0670369352 10.8881797298
H 9.3871936261 9.4428349432 6.8525588973
H 7.1659297163 9.9937617824 10.8744004856
H 10.0078429697 7.1277703249 10.6902166718
kinetic energy (Ekin) = 0.01475429 Ry
temperature = 388.25305611 K
Ekin + Etot (const) = -12.15768597 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17306733 Ry
estimated scf accuracy < 0.00001256 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.57E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17306916 Ry
estimated scf accuracy < 0.00000343 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17306972 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.10E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17306983 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2576 -4.5717 -3.4639 -3.1820
highest occupied level (ev): -3.1820
! total energy = -12.17306984 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00774741 0.00555512 0.08274856
atom 2 type 2 force = 0.00520505 0.01576579 -0.03150670
atom 3 type 2 force = -0.00009927 0.00690205 -0.04027846
atom 4 type 2 force = -0.02492789 0.01289952 -0.00866725
atom 5 type 2 force = 0.01207471 -0.04112249 -0.00229615
Total force = 0.112168 Total SCF correction = 0.000078
Entering Dynamics: iteration = 44
time = 0.0064 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4456442630 9.4546057322 9.4721106153
H 11.3170890227 11.0670636723 10.8769830799
H 9.3866472839 9.4440648631 6.8535156957
H 7.1674000526 9.9939546933 10.8659478421
H 10.0085759261 7.1229374497 10.6825546418
kinetic energy (Ekin) = 0.01538436 Ry
temperature = 404.83301402 K
Ekin + Etot (const) = -12.15768548 Ry
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17371685 Ry
estimated scf accuracy < 0.00001309 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17371874 Ry
estimated scf accuracy < 0.00000361 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -12.17371932 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2618 -4.5649 -3.4772 -3.1972
highest occupied level (ev): -3.1972
! total energy = -12.17371945 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00904432 0.00381939 0.07981984
atom 2 type 2 force = 0.00606762 0.01646332 -0.03027426
atom 3 type 2 force = -0.00012420 0.00688270 -0.04059958
atom 4 type 2 force = -0.02694852 0.01329996 -0.00695313
atom 5 type 2 force = 0.01196078 -0.04046538 -0.00199288
Total force = 0.110107 Total SCF correction = 0.000105
Entering Dynamics: iteration = 45
time = 0.0065 pico-seconds
Velocity rescaling: T ( 404.8K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4455729040 9.4547107740 9.4729464487
H 11.3178160637 11.0672492547 10.8670456095
H 9.3861757441 9.4451915908 6.8539384484
H 7.1683996760 9.9942520884 10.8586028064
H 10.0093249906 7.1183775424 10.6759391778
kinetic energy (Ekin) = 0.01192137 Ry
temperature = 313.70587534 K
Ekin + Etot (const) = -12.16179808 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17430400 Ry
estimated scf accuracy < 0.00001075 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17430543 Ry
estimated scf accuracy < 0.00000291 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17430592 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2650 -4.5580 -3.4882 -3.2097
highest occupied level (ev): -3.2097
! total energy = -12.17430603 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01010572 0.00217518 0.07712901
atom 2 type 2 force = 0.00681459 0.01705150 -0.02925202
atom 3 type 2 force = -0.00014774 0.00687516 -0.04051273
atom 4 type 2 force = -0.02859418 0.01362170 -0.00553293
atom 5 type 2 force = 0.01182162 -0.03972353 -0.00183134
Total force = 0.108130 Total SCF correction = 0.000103
Entering Dynamics: iteration = 46
time = 0.0067 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4455050980 9.4548165805 9.4738093990
H 11.3186103950 11.0676032112 10.8568192919
H 9.3857027454 9.4463862068 6.8539611607
H 7.1691169479 9.9946839901 10.8512031361
H 10.0101907869 7.1134253875 10.6693056305
kinetic energy (Ekin) = 0.01250726 Ry
temperature = 329.12345039 K
Ekin + Etot (const) = -12.16179877 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17491940 Ry
estimated scf accuracy < 0.00001096 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17492092 Ry
estimated scf accuracy < 0.00000303 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17492140 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.14E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2676 -4.5499 -3.4992 -3.2220
highest occupied level (ev): -3.2220
! total energy = -12.17492153 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01112701 0.00037681 0.07428272
atom 2 type 2 force = 0.00755942 0.01763630 -0.02822110
atom 3 type 2 force = -0.00016513 0.00685979 -0.04017923
atom 4 type 2 force = -0.03015832 0.01392186 -0.00415184
atom 5 type 2 force = 0.01163702 -0.03879476 -0.00173055
Total force = 0.105981 Total SCF correction = 0.000114
Entering Dynamics: iteration = 47
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4454412039 9.4549225194 9.4746984656
H 11.3194793713 11.0681313161 10.8463143067
H 9.3852281161 9.4476485594 6.8535871256
H 7.1695364233 9.9952533624 10.8437624688
H 10.0111714923 7.1080901560 10.6626549949
kinetic energy (Ekin) = 0.01312211 Ry
temperature = 345.30283946 K
Ekin + Etot (const) = -12.16179942 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17556243 Ry
estimated scf accuracy < 0.00001133 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17556405 Ry
estimated scf accuracy < 0.00000323 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -12.17556454 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.99E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2698 -4.5407 -3.5101 -3.2339
highest occupied level (ev): -3.2339
! total energy = -12.17556466 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01208919 -0.00155899 0.07128487
atom 2 type 2 force = 0.00830154 0.01820701 -0.02718751
atom 3 type 2 force = -0.00017754 0.00683939 -0.03959522
atom 4 type 2 force = -0.03162215 0.01419211 -0.00281286
atom 5 type 2 force = 0.01140896 -0.03767952 -0.00168929
Total force = 0.103664 Total SCF correction = 0.000105
Entering Dynamics: iteration = 48
time = 0.0070 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4453815602 9.4550279103 9.4756125944
H 11.3204303206 11.0688392051 10.8355408602
H 9.3847517338 9.4489784470 6.8528221099
H 7.1696436478 9.9959628737 10.8362940261
H 10.0122648548 7.1023828605 10.6559876785
kinetic energy (Ekin) = 0.01376457 Ry
temperature = 362.20906726 K
Ekin + Etot (const) = -12.16180008 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17623127 Ry
estimated scf accuracy < 0.00001201 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17623297 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17623349 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.07E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2715 -4.5305 -3.5210 -3.2454
highest occupied level (ev): -3.2454
! total energy = -12.17623361 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01298536 -0.00362215 0.06813189
atom 2 type 2 force = 0.00903309 0.01876487 -0.02615409
atom 3 type 2 force = -0.00018444 0.00681353 -0.03875014
atom 4 type 2 force = -0.03297409 0.01443296 -0.00152405
atom 5 type 2 force = 0.01114008 -0.03638922 -0.00170361
Total force = 0.101186 Total SCF correction = 0.000109
Entering Dynamics: iteration = 49
time = 0.0071 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4453264818 9.4551320276 9.4765506769
H 11.3214704666 11.0697323867 10.8245091567
H 9.3842735302 9.4503756145 6.8516744584
H 7.1694252716 9.9968149024 10.8288105342
H 10.0134682193 7.0963162419 10.6493035399
kinetic energy (Ekin) = 0.01443282 Ry
temperature = 379.79369266 K
Ekin + Etot (const) = -12.16180079 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17692385 Ry
estimated scf accuracy < 0.00001314 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17692535 Ry
estimated scf accuracy < 0.00000355 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17692592 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2727 -4.5192 -3.5317 -3.2565
highest occupied level (ev): -3.2565
! total energy = -12.17692605 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01380965 -0.00580030 0.06483648
atom 2 type 2 force = 0.00975055 0.01930577 -0.02512610
atom 3 type 2 force = -0.00018760 0.00678250 -0.03764975
atom 4 type 2 force = -0.03420258 0.01464017 -0.00029136
atom 5 type 2 force = 0.01082998 -0.03492814 -0.00176928
Total force = 0.098567 Total SCF correction = 0.000123
Entering Dynamics: iteration = 50
time = 0.0073 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4452762587 9.4552341058 9.4775115545
H 11.3226068938 11.0708162020 10.8132293472
H 9.3837934741 9.4518397554 6.8501550368
H 7.1688691641 9.9978114946 10.8213241654
H 10.0147785238 7.0899047276 10.6426019308
kinetic energy (Ekin) = 0.01512450 Ry
temperature = 397.99503609 K
Ekin + Etot (const) = -12.16180155 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17763687 Ry
estimated scf accuracy < 0.00001363 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17763844 Ry
estimated scf accuracy < 0.00000373 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -12.17763902 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2734 -4.5070 -3.5423 -3.2671
highest occupied level (ev): -3.2671
! total energy = -12.17763916 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01454837 -0.00808195 0.06142934
atom 2 type 2 force = 0.01045265 0.01982528 -0.02410467
atom 3 type 2 force = -0.00018532 0.00674404 -0.03632033
atom 4 type 2 force = -0.03529715 0.01481232 0.00087963
atom 5 type 2 force = 0.01048144 -0.03329970 -0.00188397
Total force = 0.095848 Total SCF correction = 0.000128
Entering Dynamics: iteration = 51
time = 0.0074 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4452311504 9.4553333425 9.4784940294
H 11.3238465351 11.0720957807 10.8017115177
H 9.3833115882 9.4533704899 6.8482769723
H 7.1679645172 9.9989543501 10.8138464824
H 10.0161923266 7.0831643974 10.6358817184
kinetic energy (Ekin) = 0.01583680 Ry
temperature = 416.73874030 K
Ekin + Etot (const) = -12.16180237 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17836730 Ry
estimated scf accuracy < 0.00001431 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17836891 Ry
estimated scf accuracy < 0.00000394 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17836953 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2736 -4.4937 -3.5527 -3.2773
highest occupied level (ev): -3.2773
! total energy = -12.17836968 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01519659 -0.01045247 0.05792608
atom 2 type 2 force = 0.01113289 0.02032045 -0.02309423
atom 3 type 2 force = -0.00017830 0.00669818 -0.03477537
atom 4 type 2 force = -0.03624675 0.01494673 0.00198476
atom 5 type 2 force = 0.01009557 -0.03151289 -0.00204123
Total force = 0.093061 Total SCF correction = 0.000139
Entering Dynamics: iteration = 52
time = 0.0075 pico-seconds
Velocity rescaling: T ( 416.7K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4451982208 9.4554138654 9.4793479804
H 11.3250082457 11.0733820985 10.7917111178
H 9.3829009691 9.4547353896 6.8463401322
H 7.1668390488 10.0000716019 10.8075216050
H 10.0174915624 7.0771343600 10.6301597663
kinetic energy (Ekin) = 0.01197332 Ry
temperature = 315.07293392 K
Ekin + Etot (const) = -12.16639636 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17900919 Ry
estimated scf accuracy < 0.00001045 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17901048 Ry
estimated scf accuracy < 0.00000306 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17901096 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2733 -4.4815 -3.5615 -3.2854
highest occupied level (ev): -3.2854
! total energy = -12.17901107 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01564569 -0.01253356 0.05485609
atom 2 type 2 force = 0.01168506 0.02071342 -0.02224990
atom 3 type 2 force = -0.00017074 0.00665188 -0.03324322
atom 4 type 2 force = -0.03689417 0.01502018 0.00285047
atom 5 type 2 force = 0.00973417 -0.02985193 -0.00221344
Total force = 0.090591 Total SCF correction = 0.000109
Entering Dynamics: iteration = 53
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451707920 9.4554899819 9.4802212177
H 11.3262853398 11.0748729497 10.7814910127
H 9.3824886640 9.4561659730 6.8440750340
H 7.1653492713 10.0013371696 10.8012248744
H 10.0188869177 7.0708095516 10.6244159578
kinetic energy (Ekin) = 0.01261393 Ry
temperature = 331.93024708 K
Ekin + Etot (const) = -12.16639715 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17967095 Ry
estimated scf accuracy < 0.00001173 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17967218 Ry
estimated scf accuracy < 0.00000323 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -12.17967270 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2726 -4.4685 -3.5699 -3.2931
highest occupied level (ev): -3.2931
! total energy = -12.17967282 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01599549 -0.01467400 0.05170952
atom 2 type 2 force = 0.01220515 0.02107297 -0.02142451
atom 3 type 2 force = -0.00015644 0.00660231 -0.03150612
atom 4 type 2 force = -0.03738561 0.01505446 0.00364318
atom 5 type 2 force = 0.00934141 -0.02805573 -0.00242207
Total force = 0.088041 Total SCF correction = 0.000130
Entering Dynamics: iteration = 54
time = 0.0078 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451489868 9.4555609392 9.4811126350
H 11.3276829529 11.0765718846 10.7710593526
H 9.3820748142 9.4576617504 6.8414988306
H 7.1634903318 10.0027513916 10.7949641181
H 10.0203745141 7.0642077086 10.6186482326
kinetic energy (Ekin) = 0.01327487 Ry
temperature = 349.32262996 K
Ekin + Etot (const) = -12.16639795 Ry
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18034905 Ry
estimated scf accuracy < 0.00001226 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18035034 Ry
estimated scf accuracy < 0.00000339 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18035088 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.78E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2714 -4.4547 -3.5781 -3.3003
highest occupied level (ev): -3.3003
! total energy = -12.18035101 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01623400 -0.01685960 0.04848566
atom 2 type 2 force = 0.01269137 0.02139692 -0.02061034
atom 3 type 2 force = -0.00014070 0.00654453 -0.02957837
atom 4 type 2 force = -0.03770255 0.01504429 0.00436125
atom 5 type 2 force = 0.00891787 -0.02612614 -0.00265820
Total force = 0.085417 Total SCF correction = 0.000134
Entering Dynamics: iteration = 55
time = 0.0080 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451328892 9.4556259691 9.4820210988
H 11.3292058861 11.0784821020 10.7604241771
H 9.3816595750 9.4592221515 6.8386305574
H 7.1612591008 10.0043141675 10.7887464267
H 10.0219501696 7.0573478847 10.6128542593
kinetic energy (Ekin) = 0.01395219 Ry
temperature = 367.14597059 K
Ekin + Etot (const) = -12.16639883 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18103936 Ry
estimated scf accuracy < 0.00001301 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18104070 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18104128 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2697 -4.4400 -3.5860 -3.3070
highest occupied level (ev): -3.3070
! total energy = -12.18104141 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01636357 -0.01907290 0.04522681
atom 2 type 2 force = 0.01313943 0.02168471 -0.01981919
atom 3 type 2 force = -0.00012174 0.00647851 -0.02748702
atom 4 type 2 force = -0.03784642 0.01498884 0.00499984
atom 5 type 2 force = 0.00846515 -0.02407916 -0.00292044
Total force = 0.082778 Total SCF correction = 0.000140
Entering Dynamics: iteration = 56
time = 0.0081 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451225446 9.4556842934 9.4829454633
H 11.3308585639 11.0806064438 10.7495932981
H 9.3812431337 9.4608465241 6.8354908654
H 7.1586541577 10.0060249498 10.7825781059
H 10.0236094137 7.0502502926 10.6070314482
kinetic energy (Ekin) = 0.01464160 Ry
temperature = 385.28767594 K
Ekin + Etot (const) = -12.16639981 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -12.18173740 Ry
estimated scf accuracy < 0.00001380 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18173878 Ry
estimated scf accuracy < 0.00000380 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.74E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18173939 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2676 -4.4246 -3.5937 -3.3133
highest occupied level (ev): -3.3133
! total energy = -12.18173954 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01637963 -0.02130140 0.04193490
atom 2 type 2 force = 0.01354613 0.02193236 -0.01905082
atom 3 type 2 force = -0.00010046 0.00640495 -0.02524070
atom 4 type 2 force = -0.03781202 0.01488821 0.00555903
atom 5 type 2 force = 0.00798672 -0.02192411 -0.00320242
Total force = 0.080145 Total SCF correction = 0.000144
Entering Dynamics: iteration = 57
time = 0.0083 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451179588 9.4557351285 9.4838845713
H 11.3326450021 11.0829473553 10.7385743031
H 9.3808257004 9.4625341420 6.8321019356
H 7.1556758421 10.0078827448 10.7764646774
H 10.0253475222 7.0429362122 10.6011770151
kinetic energy (Ekin) = 0.01533867 Ry
temperature = 403.63079098 K
Ekin + Etot (const) = -12.16640087 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18243849 Ry
estimated scf accuracy < 0.00001463 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.83E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18243991 Ry
estimated scf accuracy < 0.00000400 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18244057 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2652 -4.4086 -3.6011 -3.3190
highest occupied level (ev): -3.3190
! total energy = -12.18244073 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01628076 -0.02353073 0.03862447
atom 2 type 2 force = 0.01390813 0.02213729 -0.01830735
atom 3 type 2 force = -0.00007730 0.00632365 -0.02285663
atom 4 type 2 force = -0.03759675 0.01474192 0.00603844
atom 5 type 2 force = 0.00748516 -0.01967213 -0.00349894
Total force = 0.077552 Total SCF correction = 0.000149
Entering Dynamics: iteration = 58
time = 0.0084 pico-seconds
Velocity rescaling: T ( 403.6K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4451197292 9.4557706817 9.4847077760
H 11.3343224640 11.0851840988 10.7288938156
H 9.3804650589 9.4640515162 6.8289545699
H 7.1527369254 10.0096299580 10.7712537853
H 10.0269198946 7.0364363349 10.5960952322
kinetic energy (Ekin) = 0.01196255 Ry
temperature = 314.78942332 K
Ekin + Etot (const) = -12.17047818 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18304937 Ry
estimated scf accuracy < 0.00001112 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18305052 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -12.18305105 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.99E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2627 -4.3941 -3.6072 -3.3236
highest occupied level (ev): -3.3236
! total energy = -12.18305117 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01608110 -0.02543694 0.03577608
atom 2 type 2 force = 0.01417342 0.02227104 -0.01769450
atom 3 type 2 force = -0.00005786 0.00624394 -0.02068352
atom 4 type 2 force = -0.03722777 0.01456891 0.00636954
atom 5 type 2 force = 0.00703111 -0.01764694 -0.00376760
Total force = 0.075340 Total SCF correction = 0.000116
Entering Dynamics: iteration = 59
time = 0.0086 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451271534 9.4557972918 9.4855435588
H 11.3361398803 11.0876407562 10.7190386049
H 9.3801038460 9.4656305457 6.8256029662
H 7.1494304054 10.0115210310 10.7661057890
H 10.0285616954 7.0297622039 10.5909762465
kinetic energy (Ekin) = 0.01257200 Ry
temperature = 330.82701341 K
Ekin + Etot (const) = -12.17047917 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18366369 Ry
estimated scf accuracy < 0.00001205 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18366485 Ry
estimated scf accuracy < 0.00000345 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18366543 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2598 -4.3791 -3.6129 -3.3277
highest occupied level (ev): -3.3277
! total energy = -12.18366557 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01576821 -0.02732191 0.03291608
atom 2 type 2 force = 0.01438809 0.02235561 -0.01710482
atom 3 type 2 force = -0.00003558 0.00616010 -0.01839469
atom 4 type 2 force = -0.03668010 0.01435113 0.00662663
atom 5 type 2 force = 0.00655938 -0.01554493 -0.00404320
Total force = 0.073148 Total SCF correction = 0.000121
Entering Dynamics: iteration = 60
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451401213 9.4558142961 9.4863909143
H 11.3380993710 11.0903181627 10.7090144937
H 9.3797422819 9.4672704027 6.8220697251
H 7.1457616900 10.0135538133 10.7610232269
H 10.0302682662 7.0229345756 10.5858173364
kinetic energy (Ekin) = 0.01318539 Ry
temperature = 346.96801034 K
Ekin + Etot (const) = -12.17048018 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18427764 Ry
estimated scf accuracy < 0.00001279 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18427883 Ry
estimated scf accuracy < 0.00000365 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18427945 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2566 -4.3636 -3.6182 -3.3314
highest occupied level (ev): -3.3314
! total energy = -12.18427960 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01534410 -0.02917036 0.03007007
atom 2 type 2 force = 0.01455048 0.02239138 -0.01654274
atom 3 type 2 force = -0.00001272 0.00606940 -0.01601252
atom 4 type 2 force = -0.03595351 0.01408817 0.00680804
atom 5 type 2 force = 0.00607165 -0.01337859 -0.00432285
Total force = 0.071011 Total SCF correction = 0.000124
Entering Dynamics: iteration = 61
time = 0.0089 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451584839 9.4558210447 9.4872488417
H 11.3402025395 11.0932166716 10.6988270322
H 9.3793805922 9.4689701917 6.8183783694
H 7.1417379538 10.0157257085 10.7560078904
H 10.0320347913 7.0159748412 10.5806157405
kinetic energy (Ekin) = 0.01379834 Ry
temperature = 363.09749979 K
Ekin + Etot (const) = -12.17048126 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18488695 Ry
estimated scf accuracy < 0.00001409 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.76E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18488812 Ry
estimated scf accuracy < 0.00000375 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -12.18488878 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2530 -4.3476 -3.6231 -3.3345
highest occupied level (ev): -3.3345
! total energy = -12.18488893 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01481219 -0.03097277 0.02723994
atom 2 type 2 force = 0.01465907 0.02237675 -0.01601219
atom 3 type 2 force = 0.00001206 0.00597582 -0.01354425
atom 4 type 2 force = -0.03505628 0.01378324 0.00691867
atom 5 type 2 force = 0.00557297 -0.01116304 -0.00460217
Total force = 0.068960 Total SCF correction = 0.000144
Entering Dynamics: iteration = 62
time = 0.0090 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451820542 9.4558169039 9.4881163461
H 11.3424504581 11.0963361383 10.6884814594
H 9.3790190215 9.4707289885 6.8145532719
H 7.1373680566 10.0180337054 10.7510608719
H 10.0338563462 7.0089048779 10.5753687008
kinetic energy (Ekin) = 0.01440654 Ry
temperature = 379.10216791 K
Ekin + Etot (const) = -12.17048238 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18548722 Ry
estimated scf accuracy < 0.00001469 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18548843 Ry
estimated scf accuracy < 0.00000390 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18548913 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2491 -4.3313 -3.6276 -3.3374
highest occupied level (ev): -3.3374
! total energy = -12.18548928 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01417553 -0.03271362 0.02445388
atom 2 type 2 force = 0.01471088 0.02231032 -0.01550820
atom 3 type 2 force = 0.00003467 0.00587144 -0.01102556
atom 4 type 2 force = -0.03398176 0.01343216 0.00695690
atom 5 type 2 force = 0.00506067 -0.00890031 -0.00487702
Total force = 0.067022 Total SCF correction = 0.000146
Entering Dynamics: iteration = 63
time = 0.0091 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4452106083 9.4558012618 9.4889924479
H 11.3448436383 11.0996759069 10.6779827519
H 9.3786577932 9.4725457626 6.8106193031
H 7.1326626086 10.0204743373 10.7461825488
H 10.0357278725 7.0017470292 10.5700735033
kinetic energy (Ekin) = 0.01500574 Ry
temperature = 394.86983513 K
Ekin + Etot (const) = -12.17048354 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18607439 Ry
estimated scf accuracy < 0.00001548 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18607562 Ry
estimated scf accuracy < 0.00000408 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18607636 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2449 -4.3146 -3.6318 -3.3398
highest occupied level (ev): -3.3398
! total energy = -12.18607652 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01343940 -0.03438445 0.02171197
atom 2 type 2 force = 0.01470502 0.02219084 -0.01503408
atom 3 type 2 force = 0.00005644 0.00576016 -0.00846315
atom 4 type 2 force = -0.03274065 0.01303886 0.00692869
atom 5 type 2 force = 0.00453979 -0.00660541 -0.00514344
Total force = 0.065226 Total SCF correction = 0.000148
Entering Dynamics: iteration = 64
time = 0.0093 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4452438874 9.4557735308 9.4898761833
H 11.3473820224 11.1032347976 10.6673355912
H 9.3782971222 9.4744194149 6.8066017656
H 7.1276338651 10.0230437207 10.7413726427
H 10.0376442266 6.9945239557 10.5647275172
kinetic energy (Ekin) = 0.01559177 Ry
temperature = 410.29103746 K
Ekin + Etot (const) = -12.17048474 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18664449 Ry
estimated scf accuracy < 0.00001626 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18664574 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -12.18664652 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2405 -4.2976 -3.6356 -3.3419
highest occupied level (ev): -3.3419
! total energy = -12.18664669 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01260963 -0.03597507 0.01902266
atom 2 type 2 force = 0.01464014 0.02201719 -0.01459011
atom 3 type 2 force = 0.00007689 0.00564201 -0.00587297
atom 4 type 2 force = -0.03133948 0.01260496 0.00683821
atom 5 type 2 force = 0.00401281 -0.00428910 -0.00539779
Total force = 0.063599 Total SCF correction = 0.000150
Entering Dynamics: iteration = 65
time = 0.0094 pico-seconds
Velocity rescaling: T ( 410.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4452767774 9.4557371701 9.4906385493
H 11.3496971463 11.1064953964 10.6580871831
H 9.3779894733 9.4760772783 6.8031083951
H 7.1230243495 10.0253652557 10.7373272372
H 10.0393225167 6.9883051858 10.5601028884
kinetic energy (Ekin) = 0.01185121 Ry
temperature = 311.85972020 K
Ekin + Etot (const) = -12.17479548 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18712067 Ry
estimated scf accuracy < 0.00001200 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18712165 Ry
estimated scf accuracy < 0.00000334 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18712226 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2366 -4.2829 -3.6387 -3.3434
highest occupied level (ev): -3.3434
! total energy = -12.18712240 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01181191 -0.03724687 0.01679057
atom 2 type 2 force = 0.01452780 0.02181709 -0.01424130
atom 3 type 2 force = 0.00009095 0.00553200 -0.00364426
atom 4 type 2 force = -0.02998848 0.01219586 0.00669866
atom 5 type 2 force = 0.00355782 -0.00229808 -0.00560367
Total force = 0.062328 Total SCF correction = 0.000115
Entering Dynamics: iteration = 66
time = 0.0096 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4453138203 9.4556877141 9.4914068186
H 11.3521557241 11.1099714266 10.6486981500
H 9.3776827226 9.4777897670 6.7995790396
H 7.1181187145 10.0278072180 10.7333479773
H 10.0410359381 6.9820637236 10.5554229266
kinetic energy (Ekin) = 0.01232584 Ry
temperature = 324.34941936 K
Ekin + Etot (const) = -12.17479656 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18758412 Ry
estimated scf accuracy < 0.00001283 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18758510 Ry
estimated scf accuracy < 0.00000354 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18758576 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2324 -4.2679 -3.6412 -3.3445
highest occupied level (ev): -3.3445
! total energy = -12.18758591 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01093325 -0.03842778 0.01460946
atom 2 type 2 force = 0.01435574 0.02156135 -0.01391810
atom 3 type 2 force = 0.00010471 0.00541974 -0.00140687
atom 4 type 2 force = -0.02849448 0.01174943 0.00650860
atom 5 type 2 force = 0.00310078 -0.00030273 -0.00579309
Total force = 0.061166 Total SCF correction = 0.000118
Entering Dynamics: iteration = 67
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4453547071 9.4556247478 9.4921802242
H 11.3547560569 11.1136603630 10.6391716836
H 9.3773770058 9.4795557726 6.7960357921
H 7.1129317125 10.0303651993 10.7294329860
H 10.0427799780 6.9758192721 10.5506857613
kinetic energy (Ekin) = 0.01278827 Ry
temperature = 336.51799261 K
Ekin + Etot (const) = -12.17479764 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -12.18803264 Ry
estimated scf accuracy < 0.00001398 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.75E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18803358 Ry
estimated scf accuracy < 0.00000358 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18803427 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2280 -4.2529 -3.6433 -3.3453
highest occupied level (ev): -3.3453
! total energy = -12.18803442 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00998101 -0.03951075 0.01248859
atom 2 type 2 force = 0.01412491 0.02125229 -0.01362567
atom 3 type 2 force = 0.00011762 0.00530626 0.00083013
atom 4 type 2 force = -0.02686937 0.01126977 0.00627151
atom 5 type 2 force = 0.00264583 0.00168244 -0.00596456
Total force = 0.060134 Total SCF correction = 0.000134
Entering Dynamics: iteration = 68
time = 0.0099 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4453991030 9.4555478904 9.4929580206
H 11.3574958652 11.1175591539 10.6295106712
H 9.3770724505 9.4813741745 6.7925007416
H 7.1074793906 10.0330344633 10.7255799225
H 10.0445501440 6.9695914338 10.5458896993
kinetic energy (Ekin) = 0.01323568 Ry
temperature = 348.29151746 K
Ekin + Etot (const) = -12.17479873 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18846351 Ry
estimated scf accuracy < 0.00001441 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.80E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18846449 Ry
estimated scf accuracy < 0.00000369 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18846520 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.15E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2234 -4.2377 -3.6451 -3.3458
highest occupied level (ev): -3.3458
! total energy = -12.18846535 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00896107 -0.04048630 0.01044509
atom 2 type 2 force = 0.01383555 0.02088903 -0.01335710
atom 3 type 2 force = 0.00012622 0.00518366 0.00304083
atom 4 type 2 force = -0.02511327 0.01075596 0.00598745
atom 5 type 2 force = 0.00219044 0.00365764 -0.00611626
Total force = 0.059234 Total SCF correction = 0.000134
Entering Dynamics: iteration = 69
time = 0.0100 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4454466494 9.4554567988 9.4937394892
H 11.3603722917 11.1216642122 10.6197177650
H 9.3767691415 9.4832437622 6.7889957177
H 7.1017790893 10.0358099363 10.7217859816
H 10.0463419393 6.9633997126 10.5410332426
kinetic energy (Ekin) = 0.01366552 Ry
temperature = 359.60239410 K
Ekin + Etot (const) = -12.17479983 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18887450 Ry
estimated scf accuracy < 0.00001500 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.87E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18887549 Ry
estimated scf accuracy < 0.00000382 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -12.18887623 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2187 -4.2225 -3.6467 -3.3462
highest occupied level (ev): -3.3462
! total energy = -12.18887639 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00788212 -0.04135079 0.00847586
atom 2 type 2 force = 0.01348841 0.02047261 -0.01311459
atom 3 type 2 force = 0.00013168 0.00505609 0.00521998
atom 4 type 2 force = -0.02324100 0.01021204 0.00566428
atom 5 type 2 force = 0.00173879 0.00561006 -0.00624552
Total force = 0.058479 Total SCF correction = 0.000135
Entering Dynamics: iteration = 70
time = 0.0102 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4454969670 9.4553511692 9.4945239377
H 11.3633819088 11.1259714261 10.6097953595
H 9.3764671327 9.4851632760 6.7855422381
H 7.0958492961 10.0386862475 10.7180479723
H 10.0481509042 6.9572633876 10.5361151148
kinetic energy (Ekin) = 0.01407543 Ry
temperature = 370.38920821 K
Ekin + Etot (const) = -12.17480096 Ry
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18926360 Ry
estimated scf accuracy < 0.00001554 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18926460 Ry
estimated scf accuracy < 0.00000394 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18926537 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2139 -4.2074 -3.6479 -3.3462
highest occupied level (ev): -3.3462
! total energy = -12.18926553 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00675246 -0.04209946 0.00658364
atom 2 type 2 force = 0.01308419 0.02000356 -0.01289707
atom 3 type 2 force = 0.00013367 0.00492372 0.00735637
atom 4 type 2 force = -0.02126312 0.00964055 0.00530739
atom 5 type 2 force = 0.00129280 0.00753163 -0.00635034
Total force = 0.057873 Total SCF correction = 0.000136
Entering Dynamics: iteration = 71
time = 0.0103 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4455496586 9.4552307383 9.4953107010
H 11.3665207248 11.1304761640 10.5997456027
H 9.3761664438 9.4871314087 6.7821613985
H 7.0897095416 10.0416577537 10.7143623705
H 10.0499726347 6.9512014331 10.5311342811
kinetic energy (Ekin) = 0.01446343 Ry
temperature = 380.59907067 K
Ekin + Etot (const) = -12.17480211 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18962910 Ry
estimated scf accuracy < 0.00001606 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18963011 Ry
estimated scf accuracy < 0.00000406 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18963091 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.57E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2091 -4.1922 -3.6489 -3.3460
highest occupied level (ev): -3.3460
! total energy = -12.18963108 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00558060 -0.04272826 0.00477045
atom 2 type 2 force = 0.01262402 0.01948276 -0.01270325
atom 3 type 2 force = 0.00013186 0.00478676 0.00943930
atom 4 type 2 force = -0.01919076 0.00904419 0.00492235
atom 5 type 2 force = 0.00085428 0.00941455 -0.00642885
Total force = 0.057419 Total SCF correction = 0.000137
Entering Dynamics: iteration = 72
time = 0.0104 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4456043122 9.4550952850 9.4960991414
H 11.3697841960 11.1351732832 10.5895704084
H 9.3758670569 9.4891468080 6.7788737667
H 7.0833802891 10.0447185661 10.7107253741
H 10.0518028008 6.9452324420 10.5260899661
kinetic energy (Ekin) = 0.01482780 Ry
temperature = 390.18746645 K
Ekin + Etot (const) = -12.17480327 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18996964 Ry
estimated scf accuracy < 0.00001653 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18997066 Ry
estimated scf accuracy < 0.00000416 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -12.18997149 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2041 -4.1772 -3.6497 -3.3456
highest occupied level (ev): -3.3456
! total energy = -12.18997166 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00437518 -0.04323381 0.00303770
atom 2 type 2 force = 0.01210932 0.01891134 -0.01253167
atom 3 type 2 force = 0.00012595 0.00464542 0.01145868
atom 4 type 2 force = -0.01703544 0.00842572 0.00451471
atom 5 type 2 force = 0.00042500 0.01125133 -0.00647941
Total force = 0.057115 Total SCF correction = 0.000138
Entering Dynamics: iteration = 73
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4456605041 9.4549446317 9.4968886498
H 11.3731672399 11.1400571412 10.5792714710
H 9.3755689137 9.4912080781 6.7756992830
H 7.0768828212 10.0478625779 10.7071329579
H 10.0536371635 6.9393745514 10.5209816705
kinetic energy (Ekin) = 0.01516721 Ry
temperature = 399.11871624 K
Ekin + Etot (const) = -12.17480446 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
total energy = -12.19028421 Ry
estimated scf accuracy < 0.00001695 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.12E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -12.19028525 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -12.19028610 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1991 -4.1623 -3.6502 -3.3449
highest occupied level (ev): -3.3449
! total energy = -12.19028627 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00314482 -0.04361343 0.00138619
atom 2 type 2 force = 0.01154182 0.01829068 -0.01238067
atom 3 type 2 force = 0.00011564 0.00449993 0.01340504
atom 4 type 2 force = -0.01480894 0.00778800 0.00409001
atom 5 type 2 force = 0.00000666 0.01303482 -0.00650057
Total force = 0.056954 Total SCF correction = 0.000139
Entering Dynamics: iteration = 74
time = 0.0107 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4457178016 9.4547786448 9.4976786455
H 11.3766642528 11.1451216095 10.5688502814
H 9.3752719123 9.4933137826 6.7726571664
H 7.0702391234 10.0510834917 10.7035809283
H 10.0554715918 6.9336453724 10.5158091855
kinetic energy (Ekin) = 0.01548063 Ry
temperature = 407.36625057 K
Ekin + Etot (const) = -12.17480565 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
total energy = -12.19057215 Ry
estimated scf accuracy < 0.00001733 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -12.19057319 Ry
estimated scf accuracy < 0.00000434 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -12.19057406 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1941 -4.1475 -3.6506 -3.3441
highest occupied level (ev): -3.3441
! total energy = -12.19057425 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00189812 -0.04386505 -0.00018377
atom 2 type 2 force = 0.01092351 0.01762238 -0.01224846
atom 3 type 2 force = 0.00010066 0.00435053 0.01526958
atom 4 type 2 force = -0.01252317 0.00713391 0.00365371
atom 5 type 2 force = -0.00039913 0.01475823 -0.00649105
Total force = 0.056929 Total SCF correction = 0.000140
Entering Dynamics: iteration = 75
time = 0.0109 pico-seconds
Velocity rescaling: T ( 407.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4457676394 9.4546207795 9.4983565234
H 11.3797731118 11.1496417431 10.5597862900
H 9.3750180317 9.4951637722 6.7701973231
H 7.0644141106 10.0539179935 10.7005687980
H 10.0570418832 6.9288745511 10.5113062719
kinetic energy (Ekin) = 0.01162839 Ry
temperature = 305.99614199 K
Ekin + Etot (const) = -12.17894586 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19080100 Ry
estimated scf accuracy < 0.00001249 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19080184 Ry
estimated scf accuracy < 0.00000334 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19080250 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1900 -4.1351 -3.6510 -3.3433
highest occupied level (ev): -3.3433
! total energy = -12.19080264 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00081711 -0.04395363 -0.00143989
atom 2 type 2 force = 0.01034902 0.01700816 -0.01215333
atom 3 type 2 force = 0.00008176 0.00421584 0.01677941
atom 4 type 2 force = -0.01051482 0.00656087 0.00326803
atom 5 type 2 force = -0.00073308 0.01616876 -0.00645423
Total force = 0.056974 Total SCF correction = 0.000111
Entering Dynamics: iteration = 76
time = 0.0110 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4458177644 9.4544474611 9.4990338951
H 11.3829841616 11.1543298227 10.5506022913
H 9.3747649584 9.4970553909 6.7679031671
H 7.0584852698 10.0568172802 10.6975889376
H 10.0586049357 6.9242633873 10.5067396264
kinetic energy (Ekin) = 0.01185580 Ry
temperature = 311.98057199 K
Ekin + Etot (const) = -12.17894684 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19101306 Ry
estimated scf accuracy < 0.00001291 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19101390 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19101459 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1857 -4.1228 -3.6512 -3.3423
highest occupied level (ev): -3.3423
! total energy = -12.19101474 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00027032 -0.04391587 -0.00262297
atom 2 type 2 force = 0.00972748 0.01634892 -0.01207080
atom 3 type 2 force = 0.00005900 0.00408174 0.01819906
atom 4 type 2 force = -0.00846348 0.00597418 0.00287919
atom 5 type 2 force = -0.00105268 0.01751103 -0.00638448
Total force = 0.057054 Total SCF correction = 0.000113
Entering Dynamics: iteration = 77
time = 0.0112 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4458677944 9.4542587028 9.4997103446
H 11.3862912649 11.1591793387 10.5412991002
H 9.3745124678 9.4989873146 6.7657887166
H 7.0524728570 10.0597755586 10.6946375077
H 10.0601575937 6.9198251351 10.5021099378
kinetic energy (Ekin) = 0.01206697 Ry
temperature = 317.53743328 K
Ekin + Etot (const) = -12.17894776 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19120906 Ry
estimated scf accuracy < 0.00001365 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19120986 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -12.19121055 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.79E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1814 -4.1107 -3.6512 -3.3410
highest occupied level (ev): -3.3410
! total energy = -12.19121069 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00135769 -0.04375202 -0.00373051
atom 2 type 2 force = 0.00906418 0.01565002 -0.01200426
atom 3 type 2 force = 0.00003229 0.00394873 0.01952743
atom 4 type 2 force = -0.00638453 0.00537911 0.00249017
atom 5 type 2 force = -0.00135425 0.01877417 -0.00628283
Total force = 0.057164 Total SCF correction = 0.000127
Entering Dynamics: iteration = 78
time = 0.0113 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4459173470 9.4540545622 9.5003854825
H 11.3896878719 11.1641833899 10.5318773739
H 9.3742602960 9.5009582297 6.7638670885
H 7.0463974004 10.0627869525 10.6917106668
H 10.0616968792 6.9155722673 10.4974182098
kinetic energy (Ekin) = 0.01226203 Ry
temperature = 322.67023375 K
Ekin + Etot (const) = -12.17894866 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
total energy = -12.19138911 Ry
estimated scf accuracy < 0.00001314 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -12.19139000 Ry
estimated scf accuracy < 0.00000350 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
total energy = -12.19139069 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1774 -4.0989 -3.6516 -3.3398
highest occupied level (ev): -3.3398
! total energy = -12.19139084 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00243581 -0.04345940 -0.00474789
atom 2 type 2 force = 0.00836105 0.01491250 -0.01194216
atom 3 type 2 force = -0.00000226 0.00380604 0.02073801
atom 4 type 2 force = -0.00428052 0.00477610 0.00210194
atom 5 type 2 force = -0.00164247 0.01996477 -0.00614990
Total force = 0.057283 Total SCF correction = 0.000116
Entering Dynamics: iteration = 79
time = 0.0115 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4459660433 9.4538351423 9.5010589511
H 11.3931670395 11.1693346936 10.5223377255
H 9.3740081020 9.5029667273 6.7621502366
H 7.0402796761 10.0658455078 10.6888045813
H 10.0632199462 6.9115165402 10.4926657549
kinetic energy (Ekin) = 0.01244128 Ry
temperature = 327.38710650 K
Ekin + Etot (const) = -12.17894956 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
total energy = -12.19155400 Ry
estimated scf accuracy < 0.00001398 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.75E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -12.19155483 Ry
estimated scf accuracy < 0.00000349 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
total energy = -12.19155553 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.87E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1733 -4.0874 -3.6518 -3.3384
highest occupied level (ev): -3.3384
! total energy = -12.19155568 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00350248 -0.04304266 -0.00569757
atom 2 type 2 force = 0.00762278 0.01414059 -0.01189556
atom 3 type 2 force = -0.00003997 0.00366839 0.02185466
atom 4 type 2 force = -0.00217183 0.00417024 0.00172236
atom 5 type 2 force = -0.00190851 0.02106345 -0.00598390
Total force = 0.057413 Total SCF correction = 0.000133
Entering Dynamics: iteration = 80
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4460135082 9.4536005894 9.5017304167
H 11.3967214779 11.1746256276 10.5126806151
H 9.3737555133 9.5050114481 6.7606491872
H 7.0341405063 10.0689452419 10.6859155032
H 10.0647241678 6.9076688030 10.4878542124
kinetic energy (Ekin) = 0.01260523 Ry
temperature = 331.70130064 K
Ekin + Etot (const) = -12.17895045 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19170407 Ry
estimated scf accuracy < 0.00001338 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19170499 Ry
estimated scf accuracy < 0.00000357 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.46E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19170569 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1694 -4.0762 -3.6523 -3.3369
highest occupied level (ev): -3.3369
! total energy = -12.19170585 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00454650 -0.04249947 -0.00656064
atom 2 type 2 force = 0.00684869 0.01333406 -0.01184903
atom 3 type 2 force = -0.00008574 0.00352153 0.02284338
atom 4 type 2 force = -0.00005701 0.00356115 0.00135211
atom 5 type 2 force = -0.00215945 0.02208273 -0.00578581
Total force = 0.057529 Total SCF correction = 0.000119
Entering Dynamics: iteration = 81
time = 0.0118 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4460593746 9.4533510946 9.5023995756
H 11.4003435432 11.1800482280 10.5029065022
H 9.3735020780 9.5070909421 6.7593737034
H 7.0280007735 10.0720801403 10.6830397764
H 10.0662070661 6.9040391202 10.4829855382
kinetic energy (Ekin) = 0.01275451 Ry
temperature = 335.62953479 K
Ekin + Etot (const) = -12.17895134 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19184030 Ry
estimated scf accuracy < 0.00001364 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19184122 Ry
estimated scf accuracy < 0.00000364 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19184194 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1656 -4.0652 -3.6529 -3.3353
highest occupied level (ev): -3.3353
! total energy = -12.19184210 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00556704 -0.04183330 -0.00735856
atom 2 type 2 force = 0.00604490 0.01249601 -0.01181079
atom 3 type 2 force = -0.00013643 0.00337852 0.02372881
atom 4 type 2 force = 0.00204661 0.00295247 0.00099617
atom 5 type 2 force = -0.00238803 0.02300630 -0.00555562
Total force = 0.057633 Total SCF correction = 0.000121
Entering Dynamics: iteration = 82
time = 0.0119 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4461032838 9.4530868922 9.5030661474
H 11.4040252985 11.1855942195 10.4930157644
H 9.3732472955 9.5092037971 6.7583325282
H 7.0218812498 10.0752441927 10.6801738862
H 10.0676663840 6.9006366118 10.4780620054
kinetic energy (Ekin) = 0.01288984 Ry
temperature = 339.19076187 K
Ekin + Etot (const) = -12.17895226 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19196348 Ry
estimated scf accuracy < 0.00001368 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19196442 Ry
estimated scf accuracy < 0.00000365 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
total energy = -12.19196514 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.63E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1619 -4.0546 -3.6538 -3.3336
highest occupied level (ev): -3.3336
! total energy = -12.19196530 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00655680 -0.04104623 -0.00808043
atom 2 type 2 force = 0.00521361 0.01163127 -0.01177520
atom 3 type 2 force = -0.00019284 0.00323178 0.02448963
atom 4 type 2 force = 0.00413186 0.00234717 0.00065794
atom 5 type 2 force = -0.00259583 0.02383601 -0.00529194
Total force = 0.057709 Total SCF correction = 0.000123
Entering Dynamics: iteration = 83
time = 0.0120 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4461448877 9.4528082587 9.5037298783
H 11.4077585353 11.1912550632 10.4830087530
H 9.3729906088 9.5113485641 6.7575331744
H 7.0158025259 10.0784314222 10.6773144927
H 10.0691000695 6.8974694705 10.4730862177
kinetic energy (Ekin) = 0.01301212 Ry
temperature = 342.40848387 K
Ekin + Etot (const) = -12.17895318 Ry
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
total energy = -12.19207454 Ry
estimated scf accuracy < 0.00001370 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -12.19207550 Ry
estimated scf accuracy < 0.00000367 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total energy = -12.19207622 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1584 -4.0443 -3.6549 -3.3318
highest occupied level (ev): -3.3318
! total energy = -12.19207638 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00751133 -0.04014002 -0.00873244
atom 2 type 2 force = 0.00435793 0.01074105 -0.01174025
atom 3 type 2 force = -0.00025527 0.00308354 0.02512829
atom 4 type 2 force = 0.00619056 0.00174667 0.00034004
atom 5 type 2 force = -0.00278190 0.02456876 -0.00499563
Total force = 0.057749 Total SCF correction = 0.000124
Entering Dynamics: iteration = 84
time = 0.0122 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4461838509 9.4525155129 9.5043905391
H 11.4115348041 11.1970219688 10.4728858132
H 9.3727314014 9.5135237794 6.7569819483
H 7.0097849304 10.0816358990 10.6744584570
H 10.0705062854 6.8945449319 10.4680611009
kinetic energy (Ekin) = 0.01312228 Ry
temperature = 345.30733100 K
Ekin + Etot (const) = -12.17895410 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
total energy = -12.19217446 Ry
estimated scf accuracy < 0.00001370 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -12.19217544 Ry
estimated scf accuracy < 0.00000368 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total energy = -12.19217616 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1550 -4.0343 -3.6563 -3.3299
highest occupied level (ev): -3.3299
! total energy = -12.19217632 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00842630 -0.03911720 -0.00931701
atom 2 type 2 force = 0.00348111 0.00982810 -0.01170390
atom 3 type 2 force = -0.00032376 0.00293392 0.02564263
atom 4 type 2 force = 0.00821448 0.00115304 0.00004519
atom 5 type 2 force = -0.00294553 0.02520214 -0.00466691
Total force = 0.057744 Total SCF correction = 0.000124
Entering Dynamics: iteration = 85
time = 0.0123 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462198515 9.4522090143 9.5050479242
H 11.4153454470 11.2028859214 10.4626473041
H 9.3724689971 9.5157279654 6.7566839288
H 7.0038484483 10.0848517614 10.6716028675
H 10.0718834157 6.8918692503 10.4629899010
kinetic energy (Ekin) = 0.01322130 Ry
temperature = 347.91300732 K
Ekin + Etot (const) = -12.17895502 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19226424 Ry
estimated scf accuracy < 0.00001367 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19226524 Ry
estimated scf accuracy < 0.00000369 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19226595 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1519 -4.0246 -3.6581 -3.3279
highest occupied level (ev): -3.3279
! total energy = -12.19226612 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00929782 -0.03798060 -0.00983662
atom 2 type 2 force = 0.00258649 0.00889523 -0.01166412
atom 3 type 2 force = -0.00039839 0.00278304 0.02603095
atom 4 type 2 force = 0.01019580 0.00056826 -0.00022417
atom 5 type 2 force = -0.00308607 0.02573407 -0.00430605
Total force = 0.057687 Total SCF correction = 0.000125
Entering Dynamics: iteration = 86
time = 0.0125 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462525832 9.4518891625 9.5057018509
H 11.4191816301 11.2088377094 10.4522936182
H 9.3722026589 9.5179596324 6.7566429503
H 6.9980126439 10.0880732351 10.6687450645
H 10.0732300728 6.8894476782 10.4578761813
kinetic energy (Ekin) = 0.01331018 Ry
temperature = 350.25177219 K
Ekin + Etot (const) = -12.17895594 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19234487 Ry
estimated scf accuracy < 0.00001362 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19234590 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19234661 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1489 -4.0153 -3.6603 -3.3258
highest occupied level (ev): -3.3258
! total energy = -12.19234677 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01012240 -0.03673330 -0.01029381
atom 2 type 2 force = 0.00167742 0.00794531 -0.01161895
atom 3 type 2 force = -0.00047919 0.00263104 0.02629203
atom 4 type 2 force = 0.01212711 -0.00000582 -0.00046585
atom 5 type 2 force = -0.00320294 0.02616277 -0.00391343
Total force = 0.057571 Total SCF correction = 0.000125
Entering Dynamics: iteration = 87
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462817560 9.4515563961 9.5063521586
H 11.4230343767 11.2148679529 10.4418252019
H 9.3719315890 9.5202172794 6.7568615908
H 6.9922965880 10.0912946513 10.6658826615
H 10.0745451027 6.8872844488 10.4527238187
kinetic energy (Ekin) = 0.01338990 Ry
temperature = 352.34977795 K
Ekin + Etot (const) = -12.17895687 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19241733 Ry
estimated scf accuracy < 0.00001356 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19241838 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -12.19241908 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.72E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1462 -4.0063 -3.6629 -3.3237
highest occupied level (ev): -3.3237
! total energy = -12.19241925 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01089648 -0.03537910 -0.01068817
atom 2 type 2 force = 0.00075716 0.00698268 -0.01156634
atom 3 type 2 force = -0.00056526 0.00247621 0.02641947
atom 4 type 2 force = 0.01400064 -0.00056675 -0.00067701
atom 5 type 2 force = -0.00329606 0.02648695 -0.00348796
Total force = 0.057390 Total SCF correction = 0.000125
Entering Dynamics: iteration = 88
time = 0.0128 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463070979 9.4512111912 9.5069987086
H 11.4268946000 11.2209671464 10.4312425744
H 9.3716549375 9.5224993776 6.7573411088
H 6.9867187804 10.0945104712 10.6630135734
H 10.0758275859 6.8853827631 10.4475370145
kinetic energy (Ekin) = 0.01346145 Ry
temperature = 354.23240181 K
Ekin + Etot (const) = -12.17895780 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.3 secs
total energy = -12.19248252 Ry
estimated scf accuracy < 0.00001349 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.69E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total energy = -12.19248360 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
total energy = -12.19248430 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1437 -3.9976 -3.6660 -3.3216
highest occupied level (ev): -3.3216
! total energy = -12.19248446 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01161835 -0.03392058 -0.01102860
atom 2 type 2 force = -0.00017071 0.00600731 -0.01150479
atom 3 type 2 force = -0.00065839 0.00232240 0.02642435
atom 4 type 2 force = 0.01581157 -0.00111427 -0.00085770
atom 5 type 2 force = -0.00336412 0.02670513 -0.00303327
Total force = 0.057144 Total SCF correction = 0.000124
Entering Dynamics: iteration = 89
time = 0.0129 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463283551 9.4508540605 9.5076413811
H 11.4307531375 11.2271256588 10.4205463437
H 9.3713717847 9.5248044082 6.7580815524
H 6.9812971033 10.0977152884 10.6601360161
H 10.0770768502 6.8837447756 10.4423202584
kinetic energy (Ekin) = 0.01352572 Ry
temperature = 355.92362689 K
Ekin + Etot (const) = -12.17895874 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.3 secs
total energy = -12.19254129 Ry
estimated scf accuracy < 0.00001340 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total energy = -12.19254240 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
total energy = -12.19254309 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1414 -3.9893 -3.6695 -3.3194
highest occupied level (ev): -3.3194
! total energy = -12.19254325 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01228532 -0.03236198 -0.01131454
atom 2 type 2 force = -0.00110289 0.00502362 -0.01143243
atom 3 type 2 force = -0.00075775 0.00216775 0.02630113
atom 4 type 2 force = 0.01755308 -0.00164608 -0.00100567
atom 5 type 2 force = -0.00340711 0.02681669 -0.00254848
Total force = 0.056829 Total SCF correction = 0.000124
Entering Dynamics: iteration = 90
time = 0.0131 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463452930 9.4504855520 9.5082800757
H 11.4346007846 11.2333337765 10.4097372241
H 9.3710811496 9.5271308442 6.7590817048
H 6.9760487529 10.1009038514 10.6572485283
H 10.0782924713 6.8823715879 10.4370783376
kinetic energy (Ekin) = 0.01358355 Ry
temperature = 357.44560512 K
Ekin + Etot (const) = -12.17895970 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.4 secs
total energy = -12.19259439 Ry
estimated scf accuracy < 0.00001329 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -12.19259553 Ry
estimated scf accuracy < 0.00000369 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -12.19259621 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.76E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1394 -3.9813 -3.6735 -3.3171
highest occupied level (ev): -3.3171
! total energy = -12.19259637 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01289549 -0.03070727 -0.01154868
atom 2 type 2 force = -0.00203607 0.00403448 -0.01134765
atom 3 type 2 force = -0.00086334 0.00201233 0.02605035
atom 4 type 2 force = 0.01921962 -0.00216072 -0.00111970
atom 5 type 2 force = -0.00342473 0.02682117 -0.00203432
Total force = 0.056443 Total SCF correction = 0.000123
Entering Dynamics: iteration = 91
time = 0.0132 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463576971 9.4501062475 9.5089147100
H 11.4384283266 11.2395817325 10.3988160528
H 9.3707819895 9.5294771507 6.7603390899
H 6.9709901855 10.1040710786 10.6543499840
H 10.0794742750 6.8812632442 10.4318163289
kinetic energy (Ekin) = 0.01363571 Ry
temperature = 358.81808735 K
Ekin + Etot (const) = -12.17896066 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.4 secs
total energy = -12.19264247 Ry
estimated scf accuracy < 0.00001317 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -12.19264363 Ry
estimated scf accuracy < 0.00000368 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -12.19264431 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1376 -3.9736 -3.6781 -3.3149
highest occupied level (ev): -3.3149
! total energy = -12.19264447 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01344728 -0.02896058 -0.01173376
atom 2 type 2 force = -0.00296699 0.00304276 -0.01124892
atom 3 type 2 force = -0.00097514 0.00185619 0.02567304
atom 4 type 2 force = 0.02080612 -0.00265682 -0.00119879
atom 5 type 2 force = -0.00341670 0.02671844 -0.00149156
Total force = 0.055987 Total SCF correction = 0.000123
Entering Dynamics: iteration = 92
time = 0.0134 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463653734 9.4497167611 9.5095452189
H 11.4422265713 11.2458597341 10.3877838047
H 9.3704732004 9.5318417861 6.7618499818
H 6.9661370669 10.1072120712 10.6514396024
H 10.0806223408 6.8804187301 10.4265395919
kinetic energy (Ekin) = 0.01368283 Ry
temperature = 360.05797924 K
Ekin + Etot (const) = -12.17896164 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19268603 Ry
estimated scf accuracy < 0.00001305 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19268722 Ry
estimated scf accuracy < 0.00000367 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19268789 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1360 -3.9663 -3.6831 -3.3127
highest occupied level (ev): -3.3127
! total energy = -12.19268805 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01393945 -0.02712620 -0.01187257
atom 2 type 2 force = -0.00389247 0.00205123 -0.01113483
atom 3 type 2 force = -0.00109314 0.00169937 0.02517063
atom 4 type 2 force = 0.02230793 -0.00313311 -0.00124215
atom 5 type 2 force = -0.00338286 0.02650872 -0.00092109
Total force = 0.055463 Total SCF correction = 0.000123
Entering Dynamics: iteration = 93
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463681489 9.4493177377 9.5101715538
H 11.4459863800 11.2521579904 10.3766416064
H 9.3701536171 9.5342232018 6.7636094196
H 6.9615042264 10.1103221261 10.6485169554
H 10.0817370027 6.8798359748 10.4212537597
kinetic energy (Ekin) = 0.01372543 Ry
temperature = 361.17898514 K
Ekin + Etot (const) = -12.17896262 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19272547 Ry
estimated scf accuracy < 0.00001291 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19272669 Ry
estimated scf accuracy < 0.00000365 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19272735 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.72E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1348 -3.9593 -3.6887 -3.3106
highest occupied level (ev): -3.3106
! total energy = -12.19272751 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01437105 -0.02520862 -0.01196794
atom 2 type 2 force = -0.00480942 0.00106263 -0.01100407
atom 3 type 2 force = -0.00121730 0.00154185 0.02454503
atom 4 type 2 force = 0.02372086 -0.00358842 -0.00124918
atom 5 type 2 force = -0.00332310 0.02619257 -0.00032384
Total force = 0.054875 Total SCF correction = 0.000123
Entering Dynamics: iteration = 94
time = 0.0136 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463658719 9.4489098515 9.5107936809
H 11.4496986984 11.2584667395 10.3653907491
H 9.3698220137 9.5366198424 6.7656112257
H 6.9571056162 10.1133967473 10.6455819733
H 10.0828188508 6.8795118563 10.4159647298
kinetic energy (Ekin) = 0.01376390 Ry
temperature = 362.19133377 K
Ekin + Etot (const) = -12.17896361 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19276103 Ry
estimated scf accuracy < 0.00001277 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19276228 Ry
estimated scf accuracy < 0.00000363 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -12.19276293 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1338 -3.9526 -3.6947 -3.3085
highest occupied level (ev): -3.3085
! total energy = -12.19276309 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01474135 -0.02321249 -0.01202277
atom 2 type 2 force = -0.00571483 0.00007960 -0.01085545
atom 3 type 2 force = -0.00134761 0.00138363 0.02379854
atom 4 type 2 force = 0.02504117 -0.00402165 -0.00121947
atom 5 type 2 force = -0.00323738 0.02577091 0.00029915
Total force = 0.054228 Total SCF correction = 0.000124
Entering Dynamics: iteration = 95
time = 0.0138 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463584121 9.4484938042 9.5114115811
H 11.4533545862 11.2647762747 10.3540327004
H 9.3694771034 9.5390301456 6.7678480291
H 6.9529542734 10.1164316569 10.6426349497
H 10.0838687317 6.8794422110 10.4106786539
kinetic energy (Ekin) = 0.01379849 Ry
temperature = 363.10159443 K
Ekin + Etot (const) = -12.17896460 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
total energy = -12.19279282 Ry
estimated scf accuracy < 0.00001263 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.58E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -12.19279410 Ry
estimated scf accuracy < 0.00000361 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -12.19279474 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1331 -3.9463 -3.7013 -3.3065
highest occupied level (ev): -3.3065
! total energy = -12.19279489 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01505087 -0.02114287 -0.01204294
atom 2 type 2 force = -0.00660495 -0.00089611 -0.01068701
atom 3 type 2 force = -0.00148586 0.00122531 0.02293844
atom 4 type 2 force = 0.02626642 -0.00443156 -0.00115392
atom 5 type 2 force = -0.00312473 0.02524523 0.00094543
Total force = 0.053535 Total SCF correction = 0.000124
Entering Dynamics: iteration = 96
time = 0.0139 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463456607 9.4480703236 9.5120252473
H 11.4569452537 11.2710769613 10.3425691233
H 9.3691175211 9.5414525481 6.7703113366
H 6.9490622967 10.1194228073 10.6396765317
H 10.0848877575 6.8796218483 10.4054019136
kinetic energy (Ekin) = 0.01382931 Ry
temperature = 363.91268490 K
Ekin + Etot (const) = -12.17896558 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
total energy = -12.19282080 Ry
estimated scf accuracy < 0.00001247 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -12.19282210 Ry
estimated scf accuracy < 0.00000358 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -12.19282273 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1327 -3.9403 -3.7083 -3.3046
highest occupied level (ev): -3.3046
! total energy = -12.19282288 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01529756 -0.01900438 -0.01202617
atom 2 type 2 force = -0.00747863 -0.00186033 -0.01049933
atom 3 type 2 force = -0.00162847 0.00106540 0.02195893
atom 4 type 2 force = 0.02739192 -0.00481757 -0.00105007
atom 5 type 2 force = -0.00298725 0.02461687 0.00161664
Total force = 0.052797 Total SCF correction = 0.000126
Entering Dynamics: iteration = 97
time = 0.0141 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463275311 9.4476401615 9.5126346853
H 11.4604620740 11.2773592782 10.3310018713
H 9.3687418585 9.5438854708 6.7729914762
H 6.9454407998 10.1223663870 10.6367077450
H 10.0858772859 6.8800445634 10.4001411367
kinetic energy (Ekin) = 0.01385633 Ry
temperature = 364.62368648 K
Ekin + Etot (const) = -12.17896655 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.7 secs
total energy = -12.19284478 Ry
estimated scf accuracy < 0.00001232 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -12.19284611 Ry
estimated scf accuracy < 0.00000355 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total energy = -12.19284672 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1325 -3.9346 -3.7157 -3.3029
highest occupied level (ev): -3.3029
! total energy = -12.19284688 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01548206 -0.01680236 -0.01197827
atom 2 type 2 force = -0.00833247 -0.00281152 -0.01029090
atom 3 type 2 force = -0.00177715 0.00090457 0.02086822
atom 4 type 2 force = 0.02841588 -0.00517867 -0.00090907
atom 5 type 2 force = -0.00282420 0.02388797 0.00231002
Total force = 0.052031 Total SCF correction = 0.000127
Entering Dynamics: iteration = 98
time = 0.0142 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4463039583 9.4472040920 9.5132399120
H 11.4638966159 11.2836138330 10.3193330025
H 9.3683486475 9.5463273256 6.7758776777
H 6.9420998937 10.1252588303 10.6337299817
H 10.0868389269 6.8807031588 10.3949031699
kinetic energy (Ekin) = 0.01387937 Ry
temperature = 365.22991784 K
Ekin + Etot (const) = -12.17896751 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.7 secs
total energy = -12.19286447 Ry
estimated scf accuracy < 0.00001216 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.52E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -12.19286582 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total energy = -12.19286642 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.46E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1327 -3.9292 -3.7236 -3.3014
highest occupied level (ev): -3.3014
! total energy = -12.19286657 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01560445 -0.01454217 -0.01190259
atom 2 type 2 force = -0.00916396 -0.00374743 -0.01006101
atom 3 type 2 force = -0.00193186 0.00074270 0.01967045
atom 4 type 2 force = 0.02933616 -0.00551411 -0.00073109
atom 5 type 2 force = -0.00263590 0.02306101 0.00302424
Total force = 0.051250 Total SCF correction = 0.000129
Entering Dynamics: iteration = 99
time = 0.0144 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462748993 9.4467629097 9.5138409540
H 11.4672406688 11.2898313839 10.3075647868
H 9.3679363605 9.5487765141 6.7789581140
H 6.9390486658 10.1280968248 10.6307449992
H 10.0877745399 6.8815894687 10.3896950658
kinetic energy (Ekin) = 0.01389812 Ry
temperature = 365.72338401 K
Ekin + Etot (const) = -12.17896845 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.8 secs
total energy = -12.19287944 Ry
estimated scf accuracy < 0.00001201 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -12.19288080 Ry
estimated scf accuracy < 0.00000349 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total energy = -12.19288139 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1331 -3.9242 -3.7319 -3.3000
highest occupied level (ev): -3.3000
! total energy = -12.19288154 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01566489 -0.01222939 -0.01180265
atom 2 type 2 force = -0.00997074 -0.00466591 -0.00980908
atom 3 type 2 force = -0.00209253 0.00057962 0.01837018
atom 4 type 2 force = 0.03015093 -0.00582317 -0.00051633
atom 5 type 2 force = -0.00242277 0.02213885 0.00375787
Total force = 0.050470 Total SCF correction = 0.000132
Entering Dynamics: iteration = 100
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462403329 9.4463174279 9.5144378465
H 11.4704862663 11.2960028617 10.2956997119
H 9.3675034109 9.5512314261 6.7822199454
H 6.9362951614 10.1308773188 10.6277549183
H 10.0886862294 6.8826943873 10.3845240686
kinetic energy (Ekin) = 0.01391217 Ry
temperature = 366.09294221 K
Ekin + Etot (const) = -12.17896937 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.8 secs
total energy = -12.19288915 Ry
estimated scf accuracy < 0.00001186 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -12.19289052 Ry
estimated scf accuracy < 0.00000346 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total energy = -12.19289110 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1339 -3.9195 -3.7405 -3.2988
highest occupied level (ev): -3.2988
! total energy = -12.19289125 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01566368 -0.00986982 -0.01168213
atom 2 type 2 force = -0.01075058 -0.00556487 -0.00953462
atom 3 type 2 force = -0.00225910 0.00041514 0.01697247
atom 4 type 2 force = 0.03085866 -0.00610521 -0.00026511
atom 5 type 2 force = -0.00218530 0.02112476 0.00450940
Total force = 0.049709 Total SCF correction = 0.000135
Entering Dynamics: iteration = 101
time = 0.0147 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462002594 9.4458684761 9.5150306317
H 11.4736257077 11.3021193894 10.2837404881
H 9.3670481540 9.5536904373 6.7856493705
H 6.9338463690 10.1335975274 10.6247622196
H 10.0895763403 6.8840079010 10.3793975991
kinetic energy (Ekin) = 0.01392098 Ry
temperature = 366.32469506 K
Ekin + Etot (const) = -12.17897027 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19289299 Ry
estimated scf accuracy < 0.00001171 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19289437 Ry
estimated scf accuracy < 0.00000342 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19289494 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1349 -3.9152 -3.7494 -3.2979
highest occupied level (ev): -3.2979
! total energy = -12.19289509 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01560116 -0.00746949 -0.01154490
atom 2 type 2 force = -0.01150136 -0.00644235 -0.00923733
atom 3 type 2 force = -0.00243150 0.00024904 0.01548283
atom 4 type 2 force = 0.03145812 -0.00635964 0.00002217
atom 5 type 2 force = -0.00192410 0.02002243 0.00527722
Total force = 0.048988 Total SCF correction = 0.000138
Entering Dynamics: iteration = 102
time = 0.0148 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4461547009 9.4454168981 9.5156193581
H 11.4766515797 11.3081723026 10.2716900508
H 9.3665688874 9.5561519077 6.7892316799
H 6.9317082078 10.1362549380 10.6217697398
H 10.0904474518 6.8855191250 10.3743232393
kinetic energy (Ekin) = 0.01392393 Ry
temperature = 366.40246438 K
Ekin + Etot (const) = -12.17897116 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19289027 Ry
estimated scf accuracy < 0.00001156 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.45E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19289167 Ry
estimated scf accuracy < 0.00000339 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19289223 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1362 -3.9113 -3.7585 -3.2972
highest occupied level (ev): -3.2972
! total energy = -12.19289237 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01547776 -0.00503467 -0.01139498
atom 2 type 2 force = -0.01222110 -0.00729645 -0.00891699
atom 3 type 2 force = -0.00260962 0.00008108 0.01390729
atom 4 type 2 force = 0.03194836 -0.00658594 0.00034508
atom 5 type 2 force = -0.00163988 0.01883598 0.00605959
Total force = 0.048327 Total SCF correction = 0.000141
Entering Dynamics: iteration = 103
time = 0.0149 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4461037008 9.4449635501 9.5162040781
H 11.4795567751 11.3141531675 10.2595515633
H 9.3660638523 9.5586141786 6.7929513159
H 6.9298855188 10.1388473162 10.6187806675
H 10.0913023704 6.8872163438 10.3693087144
kinetic energy (Ekin) = 0.01392035 Ry
temperature = 366.30833791 K
Ekin + Etot (const) = -12.17897202 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19288019 Ry
estimated scf accuracy < 0.00001103 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19288169 Ry
estimated scf accuracy < 0.00000337 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
total energy = -12.19288225 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1377 -3.9077 -3.7677 -3.2969
highest occupied level (ev): -3.2969
! total energy = -12.19288238 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01529227 -0.00256870 -0.01122574
atom 2 type 2 force = -0.01291298 -0.00812754 -0.00857411
atom 3 type 2 force = -0.00279472 -0.00008937 0.01224230
atom 4 type 2 force = 0.03233298 -0.00678669 0.00070312
atom 5 type 2 force = -0.00133302 0.01757231 0.00685443
Total force = 0.047749 Total SCF correction = 0.000111
Entering Dynamics: iteration = 104
time = 0.0151 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4460473242 9.4445092990 9.5167848515
H 11.4823344622 11.3200537774 10.2473284113
H 9.3655312210 9.5610755671 6.7967918378
H 6.9283820998 10.1413726798 10.6157985381
H 10.0921441262 6.8890870792 10.3643618732
kinetic energy (Ekin) = 0.01390949 Ry
temperature = 366.02245128 K
Ekin + Etot (const) = -12.17897289 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.0 secs
total energy = -12.19286220 Ry
estimated scf accuracy < 0.00001113 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
total energy = -12.19286368 Ry
estimated scf accuracy < 0.00000339 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
total energy = -12.19286424 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1395 -3.9048 -3.7769 -3.2967
highest occupied level (ev): -3.2967
! total energy = -12.19286438 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01504771 -0.00008577 -0.01106382
atom 2 type 2 force = -0.01356460 -0.00892946 -0.00820688
atom 3 type 2 force = -0.00298460 -0.00026155 0.01051426
atom 4 type 2 force = 0.03260260 -0.00695546 0.00109644
atom 5 type 2 force = -0.00100569 0.01623224 0.00765999
Total force = 0.047277 Total SCF correction = 0.000112
Entering Dynamics: iteration = 105
time = 0.0152 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4459856572 9.4440550177 9.5173617351
H 11.4849782064 11.3258662139 10.2350242210
H 9.3649691184 9.5635343729 6.8007361821
H 6.9272006132 10.1438293620 10.6128272355
H 10.0929759513 6.8911180989 10.3594906701
kinetic energy (Ekin) = 0.01389060 Ry
temperature = 365.52525839 K
Ekin + Etot (const) = -12.17897378 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.0 secs
total energy = -12.19283474 Ry
estimated scf accuracy < 0.00001180 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
total energy = -12.19283698 Ry
estimated scf accuracy < 0.00000329 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
total energy = -12.19283755 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1416 -3.9022 -3.7860 -3.2968
highest occupied level (ev): -3.2968
! total energy = -12.19283762 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01474558 0.00241128 -0.01092726
atom 2 type 2 force = -0.01418173 -0.00970309 -0.00780275
atom 3 type 2 force = -0.00317942 -0.00043920 0.00870707
atom 4 type 2 force = 0.03276924 -0.00709871 0.00153428
atom 5 type 2 force = -0.00066250 0.01482972 0.00848866
Total force = 0.046946 Total SCF correction = 0.000115
Entering Dynamics: iteration = 106
time = 0.0154 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4459188059 9.4436015841 9.5179347768
H 11.4874819140 11.3315828379 10.2226429828
H 9.3643756207 9.5659888418 6.8047665039
H 6.9263427044 10.1462159485 10.6098710831
H 10.0938012346 6.8932955536 10.3547032878
kinetic energy (Ekin) = 0.01386278 Ry
temperature = 364.79341709 K
Ekin + Etot (const) = -12.17897484 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.1 secs
total energy = -12.19279931 Ry
estimated scf accuracy < 0.00001136 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -12.19280073 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -12.19280131 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.46E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1440 -3.9009 -3.7946 -3.2973
highest occupied level (ev): -3.2973
! total energy = -12.19280144 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01438072 0.00491472 -0.01074805
atom 2 type 2 force = -0.01475698 -0.01044624 -0.00740399
atom 3 type 2 force = -0.00338050 -0.00061483 0.00687185
atom 4 type 2 force = 0.03280973 -0.00720452 0.00198457
atom 5 type 2 force = -0.00029153 0.01335088 0.00929563
Total force = 0.046736 Total SCF correction = 0.000111
Entering Dynamics: iteration = 107
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4458468987 9.4431498785 9.5185040398
H 11.4898399048 11.3371963110 10.2101886344
H 9.3637487425 9.5684372397 6.8088646813
H 6.9258087732 10.1485313944 10.6069345272
H 10.0946236393 6.8956048408 10.3500076946
kinetic energy (Ekin) = 0.01382554 Ry
temperature = 363.81339269 K
Ekin + Etot (const) = -12.17897590 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.1 secs
total energy = -12.19275303 Ry
estimated scf accuracy < 0.00001078 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -12.19275451 Ry
estimated scf accuracy < 0.00000329 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -12.19275505 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.23E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1465 -3.9004 -3.8027 -3.2980
highest occupied level (ev): -3.2980
! total energy = -12.19275518 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01395934 0.00741739 -0.01060436
atom 2 type 2 force = -0.01529495 -0.01115810 -0.00696992
atom 3 type 2 force = -0.00358603 -0.00079668 0.00497555
atom 4 type 2 force = 0.03274732 -0.00728401 0.00247769
atom 5 type 2 force = 0.00009299 0.01182140 0.01012105
Total force = 0.046705 Total SCF correction = 0.000110
Entering Dynamics: iteration = 108
time = 0.0157 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4457700837 9.4427007807 9.5190695745
H 11.4920468666 11.3426996043 10.1976654620
H 9.3630864543 9.5708777708 6.8130119895
H 6.9255982035 10.1507749148 10.6040224371
H 10.0954469622 6.8980308577 10.3454120410
kinetic energy (Ekin) = 0.01377842 Ry
temperature = 362.57333547 K
Ekin + Etot (const) = -12.17897676 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.2 secs
total energy = -12.19269615 Ry
estimated scf accuracy < 0.00001066 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total energy = -12.19269764 Ry
estimated scf accuracy < 0.00000326 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -12.19269817 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1493 -3.9011 -3.8099 -3.2991
highest occupied level (ev): -3.2991
! total energy = -12.19269830 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01348005 0.00991161 -0.01047684
atom 2 type 2 force = -0.01579234 -0.01183740 -0.00651410
atom 3 type 2 force = -0.00379658 -0.00098270 0.00303963
atom 4 type 2 force = 0.03257513 -0.00733336 0.00300264
atom 5 type 2 force = 0.00049383 0.01024185 0.01094868
Total force = 0.046853 Total SCF correction = 0.000110
Entering Dynamics: iteration = 109
time = 0.0158 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4456885294 9.4422551676 9.5196314258
H 11.4940978878 11.3480860098 10.1850779664
H 9.3623866770 9.5733085983 6.8171893123
H 6.9257092949 10.1529460223 10.6011399963
H 10.0962751614 6.9005580070 10.3409244995
kinetic energy (Ekin) = 0.01372068 Ry
temperature = 361.05412964 K
Ekin + Etot (const) = -12.17897761 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.2 secs
total energy = -12.19262821 Ry
estimated scf accuracy < 0.00001053 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total energy = -12.19262971 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -12.19263023 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1524 -3.9032 -3.8158 -3.3004
highest occupied level (ev): -3.3004
! total energy = -12.19263036 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01294345 0.01238925 -0.01037120
atom 2 type 2 force = -0.01624812 -0.01248287 -0.00603765
atom 3 type 2 force = -0.00401190 -0.00117340 0.00107425
atom 4 type 2 force = 0.03229395 -0.00735231 0.00355854
atom 5 type 2 force = 0.00090952 0.00861933 0.01177606
Total force = 0.047190 Total SCF correction = 0.000110
Entering Dynamics: iteration = 110
time = 0.0160 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4456024244 9.4418139103 9.5201896308
H 11.4959884679 11.3533491540 10.1724308525
H 9.3616472844 9.5757278392 6.8213772427
H 6.9261392710 10.1550445299 10.5982926942
H 10.0971123416 6.9031702674 10.3365532399
kinetic energy (Ekin) = 0.01365190 Ry
temperature = 359.24417699 K
Ekin + Etot (const) = -12.17897846 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.3 secs
total energy = -12.19254891 Ry
estimated scf accuracy < 0.00001040 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.3 secs
total energy = -12.19255043 Ry
estimated scf accuracy < 0.00000318 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -12.19255094 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1556 -3.9070 -3.8204 -3.3020
highest occupied level (ev): -3.3020
! total energy = -12.19255107 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01235013 0.01484204 -0.01029315
atom 2 type 2 force = -0.01666132 -0.01309344 -0.00554141
atom 3 type 2 force = -0.00423185 -0.00136936 -0.00091075
atom 4 type 2 force = 0.03190491 -0.00734077 0.00414457
atom 5 type 2 force = 0.00133839 0.00696153 0.01260075
Total force = 0.047719 Total SCF correction = 0.000110
Entering Dynamics: iteration = 111
time = 0.0161 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4455119774 9.4413778711 9.5207442169
H 11.4977145269 11.3584830079 10.1597290202
H 9.3608661046 9.5781335583 6.8255561799
H 6.9268842902 10.1570705515 10.5954863173
H 10.0979627377 6.9058512689 10.3323064056
kinetic energy (Ekin) = 0.01357177 Ry
temperature = 357.13552496 K
Ekin + Etot (const) = -12.17897930 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.3 secs
total energy = -12.19245811 Ry
estimated scf accuracy < 0.00001027 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.3 secs
total energy = -12.19245964 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -12.19246015 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1590 -3.9125 -3.8234 -3.3039
highest occupied level (ev): -3.3039
! total energy = -12.19246027 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01170073 0.01726152 -0.01024857
atom 2 type 2 force = -0.01703107 -0.01366812 -0.00502634
atom 3 type 2 force = -0.00445623 -0.00157121 -0.00290516
atom 4 type 2 force = 0.03140940 -0.00729870 0.00475983
atom 5 type 2 force = 0.00177864 0.00527651 0.01342024
Total force = 0.048440 Total SCF correction = 0.000110
Entering Dynamics: iteration = 112
time = 0.0163 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4454174167 9.4409479007 9.5212951999
H 11.4992724136 11.3634818968 10.1469775557
H 9.3600409221 9.5805237627 6.8297064303
H 6.9279394595 10.1590245026 10.5927269411
H 10.0988306969 6.9085843730 10.3281920887
kinetic energy (Ekin) = 0.01348014 Ry
temperature = 354.72427766 K
Ekin + Etot (const) = -12.17898013 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.4 secs
total energy = -12.19235583 Ry
estimated scf accuracy < 0.00001012 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -12.19235746 Ry
estimated scf accuracy < 0.00000310 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -12.19235788 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1626 -3.9196 -3.8251 -3.3061
highest occupied level (ev): -3.3061
! total energy = -12.19235800 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01099868 0.01963609 -0.01024020
atom 2 type 2 force = -0.01735451 -0.01420206 -0.00450176
atom 3 type 2 force = -0.00468520 -0.00178045 -0.00489064
atom 4 type 2 force = 0.03080957 -0.00722589 0.00540218
atom 5 type 2 force = 0.00222882 0.00357231 0.01423042
Total force = 0.049340 Total SCF correction = 0.000128
Entering Dynamics: iteration = 113
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4453189890 9.4405248339 9.5218425826
H 11.5006589342 11.3683405483 10.1341816388
H 9.3591694759 9.5828963861 6.8338083885
H 6.9292988561 10.1609071020 10.5900209084
H 10.0997206643 6.9113527517 10.3242182892
kinetic energy (Ekin) = 0.01337712 Ry
temperature = 352.01329491 K
Ekin + Etot (const) = -12.17898088 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.4 secs
total energy = -12.19224163 Ry
estimated scf accuracy < 0.00001067 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -12.19224391 Ry
estimated scf accuracy < 0.00000293 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -12.19224439 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1662 -3.9278 -3.8254 -3.3085
highest occupied level (ev): -3.3085
! total energy = -12.19224445 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01024130 0.02196808 -0.01030507
atom 2 type 2 force = -0.01763330 -0.01470488 -0.00393766
atom 3 type 2 force = -0.00491598 -0.00199954 -0.00689079
atom 4 type 2 force = 0.03010628 -0.00712648 0.00608440
atom 5 type 2 force = 0.00268430 0.00186283 0.01504911
Total force = 0.050432 Total SCF correction = 0.000112
Entering Dynamics: iteration = 114
time = 0.0165 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4452169608 9.4401094907 9.5223863423
H 11.5018713360 11.3730539974 10.1213468396
H 9.3582494870 9.5852492652 6.8378423039
H 6.9309555354 10.1627193314 10.5873749557
H 10.1006371378 6.9141395248 10.3203930912
kinetic energy (Ekin) = 0.01326271 Ry
temperature = 349.00279668 K
Ekin + Etot (const) = -12.17898174 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.5 secs
total energy = -12.19211789 Ry
estimated scf accuracy < 0.00001021 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
total energy = -12.19211950 Ry
estimated scf accuracy < 0.00000311 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
total energy = -12.19211993 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1702 -3.9373 -3.8251 -3.3112
highest occupied level (ev): -3.3112
! total energy = -12.19212005 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00942561 0.02423044 -0.01037178
atom 2 type 2 force = -0.01787108 -0.01516493 -0.00338743
atom 3 type 2 force = -0.00515443 -0.00221966 -0.00883059
atom 4 type 2 force = 0.02930278 -0.00698983 0.00676988
atom 5 type 2 force = 0.00314835 0.00014397 0.01581991
Total force = 0.051647 Total SCF correction = 0.000129
Entering Dynamics: iteration = 115
time = 0.0167 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4451116187 9.4397026663 9.5229264555
H 11.5029072708 11.3776177013 10.1084785916
H 9.3572786011 9.5875802264 6.8417890223
H 6.9329015631 10.1644625401 10.5847958519
H 10.1015846994 6.9169277196 10.3167241060
kinetic energy (Ekin) = 0.01313744 Ry
temperature = 345.70626909 K
Ekin + Etot (const) = -12.17898261 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.5 secs
total energy = -12.19198319 Ry
estimated scf accuracy < 0.00000951 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
total energy = -12.19198488 Ry
estimated scf accuracy < 0.00000294 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
total energy = -12.19198527 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1742 -3.9473 -3.8239 -3.3141
highest occupied level (ev): -3.3141
! total energy = -12.19198538 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00855966 0.02642871 -0.01052127
atom 2 type 2 force = -0.01806107 -0.01558818 -0.00280897
atom 3 type 2 force = -0.00539432 -0.00245177 -0.01075464
atom 4 type 2 force = 0.02840122 -0.00682691 0.00749247
atom 5 type 2 force = 0.00361382 -0.00156185 0.01659240
Total force = 0.053014 Total SCF correction = 0.000121
Entering Dynamics: iteration = 116
time = 0.0168 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4450032672 9.4393051338 9.5234628696
H 11.5037648627 11.3820274807 10.0955826065
H 9.3562544493 9.5898869777 6.8456295446
H 6.9351280369 10.1661383370 10.5822907319
H 10.1025679454 6.9197004919 10.3132189614
kinetic energy (Ekin) = 0.01300209 Ry
temperature = 342.14455040 K
Ekin + Etot (const) = -12.17898329 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.6 secs
total energy = -12.19183904 Ry
estimated scf accuracy < 0.00000937 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.6 secs
total energy = -12.19184074 Ry
estimated scf accuracy < 0.00000290 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.6 secs
total energy = -12.19184112 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1782 -3.9578 -3.8222 -3.3172
highest occupied level (ev): -3.3172
! total energy = -12.19184123 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00764186 0.02854945 -0.01073382
atom 2 type 2 force = -0.01820507 -0.01597205 -0.00221746
atom 3 type 2 force = -0.00563728 -0.00269322 -0.01263319
atom 4 type 2 force = 0.02740418 -0.00663426 0.00823842
atom 5 type 2 force = 0.00408002 -0.00324993 0.01734605
Total force = 0.054495 Total SCF correction = 0.000120
Entering Dynamics: iteration = 117
time = 0.0170 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4448922290 9.4389176386 9.5239955099
H 11.5044426898 11.3862795450 10.0826647254
H 9.3551746325 9.5921671351 6.8493453213
H 6.9376251116 10.1677486243 10.5798669618
H 10.1035914795 6.9224411730 10.3098850994
kinetic energy (Ekin) = 0.01285726 Ry
temperature = 338.33340168 K
Ekin + Etot (const) = -12.17898397 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.6 secs
total energy = -12.19168639 Ry
estimated scf accuracy < 0.00000920 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.6 secs
total energy = -12.19168810 Ry
estimated scf accuracy < 0.00000285 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.6 secs
total energy = -12.19168848 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1823 -3.9686 -3.8202 -3.3204
highest occupied level (ev): -3.3204
! total energy = -12.19168859 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00667369 0.03058344 -0.01101559
atom 2 type 2 force = -0.01830299 -0.01631600 -0.00161467
atom 3 type 2 force = -0.00588300 -0.00294468 -0.01445502
atom 4 type 2 force = 0.02631512 -0.00641247 0.00900694
atom 5 type 2 force = 0.00454456 -0.00491029 0.01807836
Total force = 0.056068 Total SCF correction = 0.000118
Entering Dynamics: iteration = 118
time = 0.0171 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4447788444 9.4385408959 9.5245242774
H 11.5049397852 11.3903704981 10.0697309002
H 9.3540367245 9.5944182154 6.8529183627
H 6.9403820334 10.1692955920 10.5775321300
H 10.1046598885 6.9251333677 10.3067297509
kinetic energy (Ekin) = 0.01270393 Ry
temperature = 334.29865844 K
Ekin + Etot (const) = -12.17898466 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.7 secs
total energy = -12.19152642 Ry
estimated scf accuracy < 0.00000903 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
total energy = -12.19152814 Ry
estimated scf accuracy < 0.00000281 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
total energy = -12.19152851 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1865 -3.9797 -3.8178 -3.3238
highest occupied level (ev): -3.3238
! total energy = -12.19152862 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00565666 0.03252181 -0.01137210
atom 2 type 2 force = -0.01835481 -0.01661966 -0.00100207
atom 3 type 2 force = -0.00613108 -0.00320686 -0.01620905
atom 4 type 2 force = 0.02513759 -0.00616212 0.00979662
atom 5 type 2 force = 0.00500496 -0.00653316 0.01878660
Total force = 0.057708 Total SCF correction = 0.000116
Entering Dynamics: iteration = 119
time = 0.0173 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4446634711 9.4381755871 9.5250490467
H 11.5052556371 11.3942973413 10.0567871802
H 9.3528382754 9.5966376296 6.8563313488
H 6.9433871747 10.1707817123 10.5752940344
H 10.1057777186 6.9277610511 10.3037599096
kinetic energy (Ekin) = 0.01254327 Ry
temperature = 330.07092669 K
Ekin + Etot (const) = -12.17898535 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.7 secs
total energy = -12.19136045 Ry
estimated scf accuracy < 0.00000885 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
total energy = -12.19136217 Ry
estimated scf accuracy < 0.00000276 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
total energy = -12.19136254 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.82E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1907 -3.9907 -3.8153 -3.3273
highest occupied level (ev): -3.3273
! total energy = -12.19136264 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00459251 0.03435582 -0.01180857
atom 2 type 2 force = -0.01836060 -0.01688275 -0.00038115
atom 3 type 2 force = -0.00638114 -0.00348044 -0.01788443
atom 4 type 2 force = 0.02387552 -0.00588388 0.01060601
atom 5 type 2 force = 0.00545873 -0.00810875 0.01946814
Total force = 0.059393 Total SCF correction = 0.000114
Entering Dynamics: iteration = 120
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4445464832 9.4378223572 9.5255696644
H 11.5053901884 11.3980574768 10.0438396965
H 9.3515768162 9.5988226765 6.8595677362
H 6.9466280734 10.1722097326 10.5731606672
H 10.1069494507 6.9303086652 10.3009823052
kinetic energy (Ekin) = 0.01237660 Ry
temperature = 325.68512315 K
Ekin + Etot (const) = -12.17898604 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.8 secs
total energy = -12.19118994 Ry
estimated scf accuracy < 0.00000868 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -12.19119167 Ry
estimated scf accuracy < 0.00000271 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -12.19119202 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1950 -4.0018 -3.8126 -3.3309
highest occupied level (ev): -3.3309
! total energy = -12.19119212 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00348325 0.03607699 -0.01232984
atom 2 type 2 force = -0.01832055 -0.01710506 0.00024657
atom 3 type 2 force = -0.00663277 -0.00376607 -0.01947064
atom 4 type 2 force = 0.02253323 -0.00557854 0.01143354
atom 5 type 2 force = 0.00590334 -0.00962732 0.02012038
Total force = 0.061100 Total SCF correction = 0.000113
Entering Dynamics: iteration = 121
time = 0.0176 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4444282707 9.4374818111 9.5260859472
H 11.5053438346 11.4016487095 10.0308946476
H 9.3502498620 9.6009705355 6.8626118619
H 6.9500914751 10.1735826680 10.5711401998
H 10.1081794750 6.9327612149 10.2984033782
kinetic energy (Ekin) = 0.01220540 Ry
temperature = 321.17995001 K
Ekin + Etot (const) = -12.17898672 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.8 secs
total energy = -12.19101649 Ry
estimated scf accuracy < 0.00000850 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -12.19101821 Ry
estimated scf accuracy < 0.00000266 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -12.19101856 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.1992 -4.0127 -3.8099 -3.3344
highest occupied level (ev): -3.3344
! total energy = -12.19101866 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00233121 0.03767713 -0.01294030
atom 2 type 2 force = -0.01823494 -0.01728643 0.00087957
atom 3 type 2 force = -0.00688553 -0.00406437 -0.02095760
atom 4 type 2 force = 0.02111542 -0.00524701 0.01227752
atom 5 type 2 force = 0.00633626 -0.01107931 0.02074081
Total force = 0.062809 Total SCF correction = 0.000111
Entering Dynamics: iteration = 122
time = 0.0177 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4443092385 9.4371545115 9.5265976804
H 11.5051174209 11.4050692484 10.0179582839
H 9.3488549172 9.6030782612 6.8654490431
H 6.9537633798 10.1749037921 10.5692409659
H 10.1094720662 6.9351043626 10.2960292551
kinetic energy (Ekin) = 0.01203125 Ry
temperature = 316.59726642 K
Ekin + Etot (const) = -12.17898741 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.9 secs
total energy = -12.19084177 Ry
estimated scf accuracy < 0.00000832 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
total energy = -12.19084349 Ry
estimated scf accuracy < 0.00000262 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
total energy = -12.19084383 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2034 -4.0235 -3.8072 -3.3380
highest occupied level (ev): -3.3380
! total energy = -12.19084392 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00113903 0.03914844 -0.01364377
atom 2 type 2 force = -0.01810414 -0.01742679 0.00151629
atom 3 type 2 force = -0.00713897 -0.00437590 -0.02233572
atom 4 type 2 force = 0.01962718 -0.00489036 0.01313616
atom 5 type 2 force = 0.00675496 -0.01245538 0.02132703
Total force = 0.064499 Total SCF correction = 0.000108
Entering Dynamics: iteration = 123
time = 0.0179 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4441898059 9.4368409757 9.5271046168
H 11.5047122390 11.4083177075 10.0050368928
H 9.3473894790 9.6051427773 6.8680656717
H 6.9576290917 10.1761766267 10.5674714442
H 10.1108313589 6.9373245203 10.2938657244
kinetic energy (Ekin) = 0.01185583 Ry
temperature = 311.98137310 K
Ekin + Etot (const) = -12.17898809 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.9 secs
total energy = -12.19066754 Ry
estimated scf accuracy < 0.00000815 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
total energy = -12.19066925 Ry
estimated scf accuracy < 0.00000257 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.22E-08, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
total energy = -12.19066958 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2075 -4.0341 -3.8044 -3.3415
highest occupied level (ev): -3.3415
! total energy = -12.19066967 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00009027 0.04048360 -0.01444347
atom 2 type 2 force = -0.01792859 -0.01752614 0.00215523
atom 3 type 2 force = -0.00739264 -0.00470119 -0.02359606
atom 4 type 2 force = 0.01807400 -0.00450977 0.01400754
atom 5 type 2 force = 0.00715696 -0.01374650 0.02187676
Total force = 0.066154 Total SCF correction = 0.000106
Entering Dynamics: iteration = 124
time = 0.0180 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4440704050 9.4365416730 9.5276064751
H 11.5041300224 11.4113931058 9.9921367832
H 9.3458510426 9.6071608717 6.8704493024
H 6.9616732743 10.1774049298 10.5658402391
H 10.1122613226 6.9394089391 10.2919182145
kinetic energy (Ekin) = 0.01168091 Ry
temperature = 307.37822934 K
Ekin + Etot (const) = -12.17898876 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.97E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -12.19049578 Ry
estimated scf accuracy < 0.00000926 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.16E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.0 secs
total energy = -12.19049724 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -12.19049761 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2117 -4.0444 -3.8019 -3.3451
highest occupied level (ev): -3.3451
! total energy = -12.19049766 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00135303 0.04167866 -0.01534836
atom 2 type 2 force = -0.01771544 -0.01758555 0.00278129
atom 3 type 2 force = -0.00764902 -0.00503846 -0.02470773
atom 4 type 2 force = 0.01647078 -0.00410764 0.01488902
atom 5 type 2 force = 0.00754065 -0.01494702 0.02238578
Total force = 0.067757 Total SCF correction = 0.000124
Entering Dynamics: iteration = 125
time = 0.0181 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4439514798 9.4362570237 9.5281029373
H 11.5033728757 11.4142948568 9.9792641374
H 9.3442370765 9.6091292142 6.8725889583
H 6.9658800966 10.1785926722 10.5643560547
H 10.1137657459 6.9413457645 10.2901917515
kinetic energy (Ekin) = 0.01150838 Ry
temperature = 302.83815018 K
Ekin + Etot (const) = -12.17898929 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -12.19032786 Ry
estimated scf accuracy < 0.00000880 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.0 secs
total energy = -12.19032930 Ry
estimated scf accuracy < 0.00000229 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -12.19032964 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2156 -4.0544 -3.7992 -3.3483
highest occupied level (ev): -3.3483
! total energy = -12.19032969 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00264604 0.04272154 -0.01634711
atom 2 type 2 force = -0.01745253 -0.01760309 0.00341984
atom 3 type 2 force = -0.00790205 -0.00539219 -0.02570944
atom 4 type 2 force = 0.01480627 -0.00368310 0.01577987
atom 5 type 2 force = 0.00790227 -0.01604316 0.02285684
Total force = 0.069297 Total SCF correction = 0.000119
Entering Dynamics: iteration = 126
time = 0.0183 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4438334849 9.4359873943 9.5285936522
H 11.5024433951 11.4170227871 9.9664252606
H 9.3425450820 9.6110443118 6.8744747478
H 6.9702331225 10.1797440462 10.5630276876
H 10.1153481998 6.9431241727 10.2886909871
kinetic energy (Ekin) = 0.01134002 Ry
temperature = 298.40782812 K
Ekin + Etot (const) = -12.17898967 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
total energy = -12.19016570 Ry
estimated scf accuracy < 0.00000864 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs
total energy = -12.19016711 Ry
estimated scf accuracy < 0.00000227 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.84E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
total energy = -12.19016744 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2194 -4.0641 -3.7966 -3.3514
highest occupied level (ev): -3.3514
! total energy = -12.19016749 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00396467 0.04361028 -0.01744732
atom 2 type 2 force = -0.01714659 -0.01758007 0.00405670
atom 3 type 2 force = -0.00815384 -0.00576097 -0.02657156
atom 4 type 2 force = 0.01309566 -0.00323920 0.01667687
atom 5 type 2 force = 0.00824009 -0.01703003 0.02328531
Total force = 0.070763 Total SCF correction = 0.000115
Entering Dynamics: iteration = 127
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4437168839 9.4357330974 9.5290782330
H 11.5013446016 11.4195771242 9.9536264414
H 9.3407725729 9.6129025230 6.8760981581
H 6.9747154607 10.1808634349 10.5618639953
H 10.1170120199 6.9447344188 10.2874201520
kinetic energy (Ekin) = 0.01117743 Ry
temperature = 294.12951609 K
Ekin + Etot (const) = -12.17899005 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
total energy = -12.19001099 Ry
estimated scf accuracy < 0.00000848 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs
total energy = -12.19001237 Ry
estimated scf accuracy < 0.00000225 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
total energy = -12.19001269 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2231 -4.0734 -3.7942 -3.3543
highest occupied level (ev): -3.3543
! total energy = -12.19001274 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00530417 0.04433979 -0.01864893
atom 2 type 2 force = -0.01679850 -0.01751659 0.00468981
atom 3 type 2 force = -0.00840395 -0.00614481 -0.02728825
atom 4 type 2 force = 0.01134615 -0.00277754 0.01757758
atom 5 type 2 force = 0.00855213 -0.01790085 0.02366979
Total force = 0.072147 Total SCF correction = 0.000111
Entering Dynamics: iteration = 128
time = 0.0186 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4436021477 9.4354943894 9.5295562573
H 11.5000799323 11.4219584947 9.9408739314
H 9.3389170795 9.6147000577 6.8774521123
H 6.9793098357 10.1819553969 10.5608738718
H 10.1187602875 6.9461679041 10.2863830428
kinetic energy (Ekin) = 0.01102230 Ry
temperature = 290.04731132 K
Ekin + Etot (const) = -12.17899043 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
total energy = -12.18986533 Ry
estimated scf accuracy < 0.00000835 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs
total energy = -12.18986668 Ry
estimated scf accuracy < 0.00000223 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
total energy = -12.18986699 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2267 -4.0823 -3.7918 -3.3568
highest occupied level (ev): -3.3568
! total energy = -12.18986703 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00665933 0.04490629 -0.01995106
atom 2 type 2 force = -0.01640914 -0.01741301 0.00531769
atom 3 type 2 force = -0.00865191 -0.00654377 -0.02785485
atom 4 type 2 force = 0.00956527 -0.00230005 0.01847938
atom 5 type 2 force = 0.00883645 -0.01864947 0.02400884
Total force = 0.073443 Total SCF correction = 0.000106
Entering Dynamics: iteration = 129
time = 0.0187 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4434897529 9.4352714695 9.5300272671
H 11.4986532320 11.4241679216 9.9281739306
H 9.3369761534 9.6164329764 6.8785310154
H 6.9839986624 10.1830246471 10.5600662218
H 10.1205958101 6.9474172364 10.2855830074
kinetic energy (Ekin) = 0.01087621 Ry
temperature = 286.20300522 K
Ekin + Etot (const) = -12.17899082 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
total energy = -12.18973019 Ry
estimated scf accuracy < 0.00000835 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs
total energy = -12.18973150 Ry
estimated scf accuracy < 0.00000221 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
total energy = -12.18973180 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2300 -4.0907 -3.7897 -3.3591
highest occupied level (ev): -3.3591
! total energy = -12.18973183 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00802437 0.04530720 -0.02134901
atom 2 type 2 force = -0.01598287 -0.01726956 0.00593259
atom 3 type 2 force = -0.00889714 -0.00695684 -0.02826222
atom 4 type 2 force = 0.00776419 -0.00180797 0.01937814
atom 5 type 2 force = 0.00909145 -0.01927283 0.02430050
Total force = 0.074644 Total SCF correction = 0.000122
Entering Dynamics: iteration = 130
time = 0.0189 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4433801792 9.4350644787 9.5304907711
H 11.4970687098 11.4262068213 9.9155325108
H 9.3349473731 9.6180972002 6.8793308451
H 6.9887641560 10.1840760447 10.5594499200
H 10.1225211057 6.9484762603 10.2850229258
kinetic energy (Ekin) = 0.01074069 Ry
temperature = 282.63670936 K
Ekin + Etot (const) = -12.17899115 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -12.18960688 Ry
estimated scf accuracy < 0.00000818 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs
total energy = -12.18960816 Ry
estimated scf accuracy < 0.00000219 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.74E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -12.18960845 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2332 -4.0987 -3.7877 -3.3611
highest occupied level (ev): -3.3611
! total energy = -12.18960848 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00939319 0.04554082 -0.02284502
atom 2 type 2 force = -0.01551313 -0.01708762 0.00654478
atom 3 type 2 force = -0.00913963 -0.00738508 -0.02851904
atom 4 type 2 force = 0.00594384 -0.00130546 0.02027452
atom 5 type 2 force = 0.00931573 -0.01976265 0.02454476
Total force = 0.075755 Total SCF correction = 0.000119
Entering Dynamics: iteration = 131
time = 0.0190 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4432739079 9.4348734990 9.5309462433
H 11.4953310042 11.4280769903 9.9029557169
H 9.3328283440 9.6196885004 6.8798490652
H 6.9935883418 10.1851145516 10.5590338177
H 10.1245383888 6.9493401392 10.2847052099
kinetic energy (Ekin) = 0.01061706 Ry
temperature = 279.38343358 K
Ekin + Etot (const) = -12.17899143 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -12.18949659 Ry
estimated scf accuracy < 0.00000811 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs
total energy = -12.18949784 Ry
estimated scf accuracy < 0.00000220 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.74E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -12.18949811 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2362 -4.1063 -3.7859 -3.3627
highest occupied level (ev): -3.3627
! total energy = -12.18949815 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01075912 0.04560461 -0.02443394
atom 2 type 2 force = -0.01500689 -0.01686685 0.00714787
atom 3 type 2 force = -0.00937816 -0.00782795 -0.02861767
atom 4 type 2 force = 0.00411847 -0.00079338 0.02116207
atom 5 type 2 force = 0.00950745 -0.02011643 0.02474167
Total force = 0.076774 Total SCF correction = 0.000117
Entering Dynamics: iteration = 132
time = 0.0192 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4431714193 9.4346985529 9.5313931251
H 11.4934451140 11.4297806086 9.8904495042
H 9.3306167109 9.6212025041 6.8800847020
H 6.9984531951 10.1861452243 10.5588266791
H 10.1266495528 6.9500053797 10.2846318041
kinetic energy (Ekin) = 0.01050644 Ry
temperature = 276.47266863 K
Ekin + Etot (const) = -12.17899171 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -12.18940031 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.4 secs
total energy = -12.18940153 Ry
estimated scf accuracy < 0.00000220 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -12.18940179 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2389 -4.1133 -3.7842 -3.3639
highest occupied level (ev): -3.3639
! total energy = -12.18940183 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01211510 0.04549968 -0.02611031
atom 2 type 2 force = -0.01446372 -0.01660808 0.00774016
atom 3 type 2 force = -0.00961266 -0.00828496 -0.02855870
atom 4 type 2 force = 0.00229555 -0.00027457 0.02203884
atom 5 type 2 force = 0.00966573 -0.02033206 0.02489000
Total force = 0.077703 Total SCF correction = 0.000115
Entering Dynamics: iteration = 133
time = 0.0193 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4430731902 9.4345396036 9.5318308270
H 11.4914164027 11.4313202314 9.8780197213
H 9.3283101581 9.6226346984 6.8800383376
H 7.0033407157 10.1871731858 10.5588371616
H 10.1288561604 6.9504698525 10.2848041730
kinetic energy (Ekin) = 0.01040984 Ry
temperature = 273.93070460 K
Ekin + Etot (const) = -12.17899198 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -12.18931886 Ry
estimated scf accuracy < 0.00000803 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.4 secs
total energy = -12.18932004 Ry
estimated scf accuracy < 0.00000222 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -12.18932030 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2415 -4.1200 -3.7827 -3.3647
highest occupied level (ev): -3.3647
! total energy = -12.18932034 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01345657 0.04522130 -0.02786464
atom 2 type 2 force = -0.01388794 -0.01631061 0.00831752
atom 3 type 2 force = -0.00984461 -0.00875602 -0.02834363
atom 4 type 2 force = 0.00048642 0.00025027 0.02290000
atom 5 type 2 force = 0.00978957 -0.02040495 0.02499075
Total force = 0.078543 Total SCF correction = 0.000108
Entering Dynamics: iteration = 134
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4429796921 9.4343965531 9.5322587323
H 11.4892505557 11.4326987962 9.8656720691
H 9.3259063953 9.6239804319 6.8797120958
H 7.0082330393 10.1882036185 10.5590737688
H 10.1311594345 6.9507328378 10.2852233116
kinetic energy (Ekin) = 0.01032810 Ry
temperature = 271.77979079 K
Ekin + Etot (const) = -12.17899223 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -12.18925287 Ry
estimated scf accuracy < 0.00000802 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
total energy = -12.18925402 Ry
estimated scf accuracy < 0.00000224 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -12.18925428 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2437 -4.1260 -3.7814 -3.3650
highest occupied level (ev): -3.3650
! total energy = -12.18925431 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01476985 0.04478334 -0.02969756
atom 2 type 2 force = -0.01327436 -0.01597782 0.00888452
atom 3 type 2 force = -0.01006964 -0.00923986 -0.02797364
atom 4 type 2 force = -0.00130426 0.00077452 0.02374511
atom 5 type 2 force = 0.00987841 -0.02034019 0.02504157
Total force = 0.079309 Total SCF correction = 0.000104
Entering Dynamics: iteration = 135
time = 0.0196 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4428913867 9.4342692474 9.5326761965
H 11.4869536319 11.4339195889 9.8534121467
H 9.3234032004 9.6252349271 6.8791096300
H 7.0131124841 10.1892416992 10.5595448456
H 10.1335602525 6.9507949752 10.2858897216
kinetic energy (Ekin) = 0.01026185 Ry
temperature = 270.03634518 K
Ekin + Etot (const) = -12.17899246 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -12.18920277 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
total energy = -12.18920390 Ry
estimated scf accuracy < 0.00000226 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -12.18920416 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2458 -4.1315 -3.7803 -3.3649
highest occupied level (ev): -3.3649
! total energy = -12.18920419 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01604970 0.04418361 -0.03159794
atom 2 type 2 force = -0.01262773 -0.01560940 0.00943689
atom 3 type 2 force = -0.01028927 -0.00973588 -0.02745176
atom 4 type 2 force = -0.00306448 0.00129711 0.02456920
atom 5 type 2 force = 0.00993178 -0.02013544 0.02504361
Total force = 0.080004 Total SCF correction = 0.000098
Entering Dynamics: iteration = 136
time = 0.0197 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4428087241 9.4341574758 9.5330825516
H 11.4845320164 11.4349862476 9.8412454082
H 9.3207984048 9.6263932858 6.8782360935
H 7.0179616689 10.1902925882 10.5602585295
H 10.1360591411 6.9506582865 10.2868034232
kinetic energy (Ekin) = 0.01021149 Ry
temperature = 268.71104913 K
Ekin + Etot (const) = -12.17899270 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -12.18916885 Ry
estimated scf accuracy < 0.00000811 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
total energy = -12.18916996 Ry
estimated scf accuracy < 0.00000230 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2471 -4.1370 -3.7786 -3.3636
highest occupied level (ev): -3.3636
! total energy = -12.18917022 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01731024 0.04344989 -0.03357622
atom 2 type 2 force = -0.01192568 -0.01520566 0.01001803
atom 3 type 2 force = -0.01048538 -0.01025705 -0.02680804
atom 4 type 2 force = -0.00483849 0.00180323 0.02536014
atom 5 type 2 force = 0.00993930 -0.01979041 0.02500609
Total force = 0.080673 Total SCF correction = 0.000228
Entering Dynamics: iteration = 137
time = 0.0199 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4427321474 9.4340609803 9.5334771021
H 11.4819926415 11.4359027589 9.8291775922
H 9.3180900719 9.6274503620 6.8770978426
H 7.0227630764 10.1913612831 10.5612226306
H 10.1386561748 6.9503261785 10.2879640459
kinetic energy (Ekin) = 0.01017680 Ry
temperature = 267.79828675 K
Ekin + Etot (const) = -12.17899342 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -12.18915120 Ry
estimated scf accuracy < 0.00000880 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
total energy = -12.18915225 Ry
estimated scf accuracy < 0.00000244 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -12.18915254 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2490 -4.1410 -3.7786 -3.3634
highest occupied level (ev): -3.3634
! total energy = -12.18915257 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01847358 0.04252391 -0.03557146
atom 2 type 2 force = -0.01123959 -0.01477123 0.01049581
atom 3 type 2 force = -0.01070976 -0.01075961 -0.02596707
atom 4 type 2 force = -0.00645622 0.00232384 0.02614005
atom 5 type 2 force = 0.00993199 -0.01931691 0.02490267
Total force = 0.081220 Total SCF correction = 0.000103
Entering Dynamics: iteration = 138
time = 0.0200 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4426620656 9.4339794352 9.5338591463
H 11.4793422819 11.4366734125 9.8172134163
H 9.3152759862 9.6284011930 6.8757031815
H 7.0275007324 10.1924529246 10.5624448500
H 10.1413512813 6.9498033268 10.2893705685
kinetic energy (Ekin) = 0.01015833 Ry
temperature = 267.31233052 K
Ekin + Etot (const) = -12.17899424 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
total energy = -12.18914975 Ry
estimated scf accuracy < 0.00000828 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -12.18915083 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
total energy = -12.18915107 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2502 -4.1449 -3.7780 -3.3620
highest occupied level (ev): -3.3620
! total energy = -12.18915111 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01960449 0.04146146 -0.03761609
atom 2 type 2 force = -0.01050588 -0.01430031 0.01099344
atom 3 type 2 force = -0.01091238 -0.01128597 -0.02501941
atom 4 type 2 force = -0.00806539 0.00282537 0.02687836
atom 5 type 2 force = 0.00987916 -0.01870055 0.02476370
Total force = 0.081747 Total SCF correction = 0.000088
Entering Dynamics: iteration = 139
time = 0.0202 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4425988763 9.4339124671 9.5342279656
H 11.4765881827 11.4373028586 9.8053577945
H 9.3123541468 9.6292405814 6.8740614678
H 7.0321587471 10.1935724651 10.5639324780
H 10.1441439390 6.9490958178 10.2910216187
kinetic energy (Ekin) = 0.01015651 Ry
temperature = 267.26443672 K
Ekin + Etot (const) = -12.17899460 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.71E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
total energy = -12.18916430 Ry
estimated scf accuracy < 0.00000842 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -12.18916536 Ry
estimated scf accuracy < 0.00000244 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
total energy = -12.18916561 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2512 -4.1483 -3.7775 -3.3602
highest occupied level (ev): -3.3602
! total energy = -12.18916565 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02066625 0.04026733 -0.03969498
atom 2 type 2 force = -0.00974408 -0.01379969 0.01147448
atom 3 type 2 force = -0.01110748 -0.01181900 -0.02393962
atom 4 type 2 force = -0.00960692 0.00331181 0.02758131
atom 5 type 2 force = 0.00979222 -0.01796046 0.02457881
Total force = 0.082244 Total SCF correction = 0.000089
Entering Dynamics: iteration = 140
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4425429529 9.4338596561 9.5345828289
H 11.4737378661 11.4377960406 9.7936154767
H 9.3093226273 9.6299632638 6.8721833638
H 7.0367218989 10.1947247079 10.5656924561
H 10.1470332894 6.9482109593 10.2929153708
kinetic energy (Ekin) = 0.01017069 Ry
temperature = 267.63757031 K
Ekin + Etot (const) = -12.17899496 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
total energy = -12.18919451 Ry
estimated scf accuracy < 0.00000855 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.8 secs
total energy = -12.18919557 Ry
estimated scf accuracy < 0.00000249 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.11E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
total energy = -12.18919582 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2518 -4.1511 -3.7771 -3.3580
highest occupied level (ev): -3.3580
! total energy = -12.18919586 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02165191 0.03894266 -0.04179240
atom 2 type 2 force = -0.00895801 -0.01326893 0.01193458
atom 3 type 2 force = -0.01129575 -0.01235813 -0.02273760
atom 4 type 2 force = -0.01107002 0.00378187 0.02824479
atom 5 type 2 force = 0.00967187 -0.01709747 0.02435064
Total force = 0.082713 Total SCF correction = 0.000092
Entering Dynamics: iteration = 141
time = 0.0205 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4424946418 9.4338205366 9.5349229989
H 11.4707990943 11.4381581992 9.7819910061
H 9.3061795685 9.6305639166 6.8700807387
H 7.0411757406 10.1959142946 10.5677313355
H 10.1500181441 6.9471572730 10.2950495718
kinetic energy (Ekin) = 0.01020052 Ry
temperature = 268.42241908 K
Ekin + Etot (const) = -12.17899534 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
total energy = -12.18923996 Ry
estimated scf accuracy < 0.00000869 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.8 secs
total energy = -12.18924102 Ry
estimated scf accuracy < 0.00000255 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
total energy = -12.18924127 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2522 -4.1534 -3.7769 -3.3554
highest occupied level (ev): -3.3554
! total energy = -12.18924131 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02255312 0.03749626 -0.04389703
atom 2 type 2 force = -0.00814971 -0.01270944 0.01237255
atom 3 type 2 force = -0.01147708 -0.01290188 -0.02142164
atom 4 type 2 force = -0.01244561 0.00423267 0.02886511
atom 5 type 2 force = 0.00951927 -0.01611762 0.02408101
Total force = 0.083162 Total SCF correction = 0.000098
Entering Dynamics: iteration = 142
time = 0.0206 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4424542599 9.4337945999 9.5352477357
H 11.4677798487 11.4383948593 9.7704887076
H 9.3029231801 9.6310371706 6.8677665871
H 7.0455066888 10.1971456765 10.5700552417
H 10.1530969963 6.9459444342 10.2974215593
kinetic energy (Ekin) = 0.01024557 Ry
temperature = 269.60783013 K
Ekin + Etot (const) = -12.17899575 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs
total energy = -12.18930014 Ry
estimated scf accuracy < 0.00000885 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.9 secs
total energy = -12.18930120 Ry
estimated scf accuracy < 0.00000260 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs
total energy = -12.18930145 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2523 -4.1552 -3.7767 -3.3526
highest occupied level (ev): -3.3526
! total energy = -12.18930150 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02336169 0.03593763 -0.04599729
atom 2 type 2 force = -0.00732103 -0.01212268 0.01278743
atom 3 type 2 force = -0.01165125 -0.01344880 -0.02000065
atom 4 type 2 force = -0.01372512 0.00466136 0.02943875
atom 5 type 2 force = 0.00933571 -0.01502750 0.02377175
Total force = 0.083598 Total SCF correction = 0.000106
Entering Dynamics: iteration = 143
time = 0.0208 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4424220914 9.4337812982 9.5355563008
H 11.4646883120 11.4385118148 9.7591126778
H 9.2995517421 9.6313776252 6.8652549402
H 7.0497021092 10.1984230866 10.5726698390
H 10.1562680333 6.9445832073 10.3000282794
kinetic energy (Ekin) = 0.01030533 Ry
temperature = 271.18055875 K
Ekin + Etot (const) = -12.17899616 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.9 secs
total energy = -12.18937447 Ry
estimated scf accuracy < 0.00000901 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.9 secs
total energy = -12.18937553 Ry
estimated scf accuracy < 0.00000266 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
total energy = -12.18937579 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2522 -4.1563 -3.7765 -3.3494
highest occupied level (ev): -3.3494
! total energy = -12.18937583 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02406985 0.03427684 -0.04808140
atom 2 type 2 force = -0.00647380 -0.01151021 0.01317841
atom 3 type 2 force = -0.01181811 -0.01399748 -0.01848403
atom 4 type 2 force = -0.01490055 0.00506511 0.02996228
atom 5 type 2 force = 0.00912261 -0.01383427 0.02342474
Total force = 0.084025 Total SCF correction = 0.000114
Entering Dynamics: iteration = 144
time = 0.0209 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4423983854 9.4337800474 9.5358479615
H 11.4615328502 11.4385151134 9.7478667774
H 9.2960636069 9.6315798626 6.8625607740
H 7.0537503950 10.1997505119 10.5755802971
H 10.1595291509 6.9430853748 10.3028663057
kinetic energy (Ekin) = 0.01037925 Ry
temperature = 273.12573060 K
Ekin + Etot (const) = -12.17899658 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
total energy = -12.18946234 Ry
estimated scf accuracy < 0.00000919 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.0 secs
total energy = -12.18946340 Ry
estimated scf accuracy < 0.00000272 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
total energy = -12.18946366 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2517 -4.1570 -3.7763 -3.3461
highest occupied level (ev): -3.3461
! total energy = -12.18946371 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02467039 0.03252450 -0.05013751
atom 2 type 2 force = -0.00560984 -0.01087368 0.01354479
atom 3 type 2 force = -0.01197755 -0.01454643 -0.01688153
atom 4 type 2 force = -0.01596454 0.00544120 0.03043233
atom 5 type 2 force = 0.00888154 -0.01254558 0.02304191
Total force = 0.084447 Total SCF correction = 0.000123
Entering Dynamics: iteration = 145
time = 0.0210 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4423833530 9.4337902316 9.5361219949
H 11.4583219945 11.4384110406 9.7367546242
H 9.2924572001 9.6316384621 6.8596999121
H 7.0576410399 10.2011316660 10.5787912573
H 10.1628779688 6.9414636617 10.3059318580
kinetic energy (Ekin) = 0.01046672 Ry
temperature = 275.42732537 K
Ekin + Etot (const) = -12.17899699 Ry
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
total energy = -12.18956311 Ry
estimated scf accuracy < 0.00000936 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -12.18956418 Ry
estimated scf accuracy < 0.00000278 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
total energy = -12.18956444 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2510 -4.1572 -3.7761 -3.3424
highest occupied level (ev): -3.3424
! total energy = -12.18956449 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02515642 0.03069221 -0.05215300
atom 2 type 2 force = -0.00472939 -0.01021442 0.01388608
atom 3 type 2 force = -0.01212972 -0.01509633 -0.01520231
atom 4 type 2 force = -0.01691072 0.00578659 0.03070157
atom 5 type 2 force = 0.00861341 -0.01116806 0.02262392
Total force = 0.084813 Total SCF correction = 0.000118
Entering Dynamics: iteration = 146
time = 0.0212 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4423771651 9.4338112065 9.5363776924
H 11.4550644386 11.4382061061 9.7257795882
H 9.2887310192 9.6315479939 6.8566889360
H 7.0613647010 10.2025699593 10.5823053782
H 10.1663118392 6.9397316702 10.3092208087
kinetic energy (Ekin) = 0.01056684 Ry
temperature = 278.06202613 K
Ekin + Etot (const) = -12.17899765 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0000269506
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.1 secs
total energy = -12.18967592 Ry
estimated scf accuracy < 0.00000815 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -12.18967722 Ry
estimated scf accuracy < 0.00000285 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
total energy = -12.18967746 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2502 -4.1573 -3.7760 -3.3384
highest occupied level (ev): -3.3384
! total energy = -12.18967749 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02551240 0.02879635 -0.05412634
atom 2 type 2 force = -0.00381884 -0.00953645 0.01421239
atom 3 type 2 force = -0.01226568 -0.01565619 -0.01343880
atom 4 type 2 force = -0.01774002 0.00608958 0.02967929
atom 5 type 2 force = 0.00831214 -0.00969328 0.02215924
Total force = 0.084736 Total SCF correction = 0.000113
Entering Dynamics: iteration = 147
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4423799467 9.4338423055 9.5366143603
H 11.4517691739 11.4379070046 9.7149448917
H 9.2848837215 9.6313029295 6.8535452593
H 7.0649131893 10.2040683839 10.5861125655
H 10.1698277874 6.9379039631 10.3127285695
kinetic energy (Ekin) = 0.01067617 Ry
temperature = 280.93909780 K
Ekin + Etot (const) = -12.17900131 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0003378180
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.2 secs
total energy = -12.18980009 Ry
estimated scf accuracy < 0.00000880 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.2 secs
total energy = -12.18980134 Ry
estimated scf accuracy < 0.00000303 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.2 secs
total energy = -12.18980161 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.26E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2490 -4.1564 -3.7757 -3.3345
highest occupied level (ev): -3.3345
! total energy = -12.18980164 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02574389 0.02682858 -0.05602384
atom 2 type 2 force = -0.00291349 -0.00883682 0.01450616
atom 3 type 2 force = -0.01239904 -0.01619353 -0.01163871
atom 4 type 2 force = -0.01843098 0.00636416 0.02701704
atom 5 type 2 force = 0.00799961 -0.00816238 0.02168195
Total force = 0.084146 Total SCF correction = 0.000120
Entering Dynamics: iteration = 148
time = 0.0215 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4423917794 9.4338828370 9.5368313314
H 11.4484451401 11.4375206444 9.7042534354
H 9.2809139903 9.6308979631 6.8502866568
H 7.0682796821 10.2056296510 10.5901865308
H 10.1734227273 6.9359956570 10.3164504274
kinetic energy (Ekin) = 0.01078782 Ry
temperature = 283.87687918 K
Ekin + Etot (const) = -12.17901383 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0014574982
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.2 secs
total energy = -12.18993386 Ry
estimated scf accuracy < 0.00000904 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.2 secs
total energy = -12.18993512 Ry
estimated scf accuracy < 0.00000311 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.2 secs
total energy = -12.18993540 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.43E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2476 -4.1551 -3.7754 -3.3305
highest occupied level (ev): -3.3305
! total energy = -12.18993543 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02586363 0.02482025 -0.05785914
atom 2 type 2 force = -0.00200470 -0.00812276 0.01476856
atom 3 type 2 force = -0.01252751 -0.01672861 -0.00979115
atom 4 type 2 force = -0.01899508 0.00660815 0.02259163
atom 5 type 2 force = 0.00766367 -0.00657703 0.02117784
Total force = 0.083179 Total SCF correction = 0.000124
Entering Dynamics: iteration = 149
time = 0.0216 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4424127052 9.4339320946 9.5370279604
H 11.4451013110 11.4370540766 9.6937078103
H 9.2768205570 9.6303278111 6.8469313722
H 7.0714586091 10.2072561699 10.5944835757
H 10.1770933416 6.9340224064 10.3203814045
kinetic energy (Ekin) = 0.01089265 Ry
temperature = 286.63561571 K
Ekin + Etot (const) = -12.17904278 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0040018114
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.3 secs
total energy = -12.19007523 Ry
estimated scf accuracy < 0.00000923 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
total energy = -12.19007649 Ry
estimated scf accuracy < 0.00000317 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.3 secs
total energy = -12.19007678 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.57E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2459 -4.1533 -3.7750 -3.3265
highest occupied level (ev): -3.3265
! total energy = -12.19007681 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02586268 0.02277354 -0.05961897
atom 2 type 2 force = -0.00109064 -0.00739492 0.01500426
atom 3 type 2 force = -0.01264598 -0.01725627 -0.00791056
atom 4 type 2 force = -0.01943527 0.00681831 0.01628500
atom 5 type 2 force = 0.00730920 -0.00494066 0.02065075
Total force = 0.082079 Total SCF correction = 0.000127
Entering Dynamics: iteration = 150
time = 0.0218 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4424427237 9.4339893590 9.5372036287
H 11.4417467124 11.4365144881 9.6833103439
H 9.2726022517 9.6295872631 6.8434979753
H 7.0744456238 10.2089500157 10.5989414259
H 10.1808361302 6.9320003696 10.3245162962
kinetic energy (Ekin) = 0.01097960 Ry
temperature = 288.92356586 K
Ekin + Etot (const) = -12.17909722 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0086333977
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.3 secs
total energy = -12.19022163 Ry
estimated scf accuracy < 0.00000938 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
total energy = -12.19022290 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.3 secs
total energy = -12.19022319 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2440 -4.1512 -3.7744 -3.3225
highest occupied level (ev): -3.3225
! total energy = -12.19022323 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02574756 0.02069781 -0.06130063
atom 2 type 2 force = -0.00017400 -0.00665561 0.01521336
atom 3 type 2 force = -0.01275306 -0.01777562 -0.00600755
atom 4 type 2 force = -0.01975825 0.00699604 0.00803799
atom 5 type 2 force = 0.00693774 -0.00326262 0.02010420
Total force = 0.081280 Total SCF correction = 0.000129
Entering Dynamics: iteration = 151
time = 0.0219 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4424817945 9.4340539003 9.5373577450
H 11.4383903957 11.4359091792 9.6730631008
H 9.2682580171 9.6286711909 6.8400052571
H 7.0772375369 10.2107129436 10.6034786466
H 10.1846474250 6.9299461163 10.3288497055
kinetic energy (Ekin) = 0.01103655 Ry
temperature = 290.42232527 K
Ekin + Etot (const) = -12.17918667 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0160475526
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.4 secs
total energy = -12.19037001 Ry
estimated scf accuracy < 0.00000948 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.18E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -12.19037128 Ry
estimated scf accuracy < 0.00000325 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.4 secs
total energy = -12.19037158 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.79E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2420 -4.1487 -3.7737 -3.3185
highest occupied level (ev): -3.3185
! total energy = -12.19037161 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02552799 0.01860119 -0.06290349
atom 2 type 2 force = 0.00074265 -0.00590729 0.01539627
atom 3 type 2 force = -0.01284685 -0.01828573 -0.00409310
atom 4 type 2 force = -0.01997471 0.00714392 -0.00213909
atom 5 type 2 force = 0.00655092 -0.00155209 0.01954189
Total force = 0.081394 Total SCF correction = 0.000131
Entering Dynamics: iteration = 152
time = 0.0221 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4425298405 9.4341249814 9.5374897458
H 11.4350414123 11.4352455391 9.6629678872
H 9.2637869271 9.6275745574 6.8364721220
H 7.0798322109 10.2125464136 10.6079947451
H 10.1885234066 6.9278765370 10.3333760801
kinetic energy (Ekin) = 0.01105186 Ry
temperature = 290.82511895 K
Ekin + Etot (const) = -12.17931975 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0269507062
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.4 secs
total energy = -12.19051683 Ry
estimated scf accuracy < 0.00000952 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -12.19051810 Ry
estimated scf accuracy < 0.00000326 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.4 secs
total energy = -12.19051839 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.85E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2398 -4.1459 -3.7728 -3.3145
highest occupied level (ev): -3.3145
! total energy = -12.19051843 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02521714 0.01649085 -0.06442967
atom 2 type 2 force = 0.00165671 -0.00515251 0.01555359
atom 3 type 2 force = -0.01292510 -0.01878585 -0.00217808
atom 4 type 2 force = -0.02009900 0.00726561 -0.01414643
atom 5 type 2 force = 0.00615025 0.00018189 0.01896774
Total force = 0.083123 Total SCF correction = 0.000132
Entering Dynamics: iteration = 153
time = 0.0222 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4425867522 9.4342018603 9.5375990944
H 11.4317087879 11.4345310209 9.6530262566
H 9.2591882090 9.6262924241 6.8329174795
H 7.0822284186 10.2144516275 10.6123711555
H 10.1924601183 6.9258087537 10.3380897504
kinetic energy (Ekin) = 0.01101623 Ry
temperature = 289.88759332 K
Ekin + Etot (const) = -12.17950219 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0420314015
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.5 secs
total energy = -12.19065821 Ry
estimated scf accuracy < 0.00000949 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
total energy = -12.19065946 Ry
estimated scf accuracy < 0.00000325 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.5 secs
total energy = -12.19065975 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2375 -4.1430 -3.7717 -3.3107
highest occupied level (ev): -3.3107
! total energy = -12.19065978 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02483137 0.01437299 -0.06588400
atom 2 type 2 force = 0.00256550 -0.00439390 0.01568615
atom 3 type 2 force = -0.01298519 -0.01927541 -0.00027326
atom 4 type 2 force = -0.02014879 0.00736581 -0.02777778
atom 5 type 2 force = 0.00573711 0.00193051 0.01838594
Total force = 0.087078 Total SCF correction = 0.000133
Entering Dynamics: iteration = 154
time = 0.0224 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4426523941 9.4342837924 9.5376852797
H 11.4284014964 11.4337731154 9.6432395179
H 9.2544612694 9.6248199570 6.8293601386
H 7.0844256684 10.2164295745 10.6164732758
H 10.1964534809 6.9237600332 10.3429849716
kinetic energy (Ekin) = 0.01092508 Ry
temperature = 287.48882713 K
Ekin + Etot (const) = -12.17973471 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0619243660
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.6 secs
total energy = -12.19078995 Ry
estimated scf accuracy < 0.00000939 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
total energy = -12.19079118 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
total energy = -12.19079147 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2351 -4.1400 -3.7703 -3.3070
highest occupied level (ev): -3.3070
! total energy = -12.19079150 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02438981 0.01225284 -0.06727379
atom 2 type 2 force = 0.00346633 -0.00363416 0.01579497
atom 3 type 2 force = -0.01302423 -0.01975396 0.00161073
atom 4 type 2 force = -0.02014470 0.00745013 -0.04270907
atom 5 type 2 force = 0.00531279 0.00368515 0.01780088
Total force = 0.093552 Total SCF correction = 0.000135
Entering Dynamics: iteration = 155
time = 0.0225 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4427266110 9.4343700324 9.5377478129
H 11.4251284330 11.4329793246 9.6336087456
H 9.2496057228 9.6231524307 6.8258187029
H 7.0864240004 10.2184810875 10.6201536681
H 10.2004993042 6.9217477014 10.3480559665
kinetic energy (Ekin) = 0.01078090 Ry
temperature = 283.69494394 K
Ekin + Etot (const) = -12.18001060 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.0871692218
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.6 secs
total energy = -12.19090774 Ry
estimated scf accuracy < 0.00000923 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
total energy = -12.19090894 Ry
estimated scf accuracy < 0.00000316 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
total energy = -12.19090923 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.81E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2327 -4.1370 -3.7688 -3.3034
highest occupied level (ev): -3.3034
! total energy = -12.19090925 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02391373 0.01013476 -0.06860848
atom 2 type 2 force = 0.00435647 -0.00287603 0.01588119
atom 3 type 2 force = -0.01303905 -0.02022119 0.00346351
atom 4 type 2 force = -0.02010960 0.00752497 -0.05849553
atom 5 type 2 force = 0.00487845 0.00543749 0.01721711
Total force = 0.102394 Total SCF correction = 0.000136
Entering Dynamics: iteration = 156
time = 0.0226 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4428092354 9.4344598355 9.5377862249
H 11.4218983873 11.4321571347 9.6241347911
H 9.2446214230 9.6212852315 6.8223114673
H 7.0882237615 10.2206069052 10.6232564499
H 10.2045932994 6.9197890618 10.3532969708
kinetic energy (Ekin) = 0.01059541 Ry
temperature = 278.81395281 K
Ekin + Etot (const) = -12.18031384 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.1181664368
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.7 secs
total energy = -12.19100728 Ry
estimated scf accuracy < 0.00000902 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.7 secs
total energy = -12.19100846 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.7 secs
total energy = -12.19100873 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.72E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2303 -4.1341 -3.7670 -3.2999
highest occupied level (ev): -3.2999
! total energy = -12.19100875 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02342586 0.00802244 -0.06989918
atom 2 type 2 force = 0.00523316 -0.00212233 0.01594606
atom 3 type 2 force = -0.01302640 -0.02067684 0.00527494
atom 4 type 2 force = -0.02006778 0.00759724 -0.07458002
atom 5 type 2 force = 0.00443516 0.00717950 0.01663926
Total force = 0.113053 Total SCF correction = 0.000139
Entering Dynamics: iteration = 157
time = 0.0228 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4429000958 9.4345524592 9.5378000618
H 11.4187200162 11.4313139879 9.6148182950
H 9.2395084947 9.6192138600 6.8188563188
H 7.0898253646 10.2228077414 10.6256227959
H 10.2087310894 6.9179013158 10.3587022783
kinetic energy (Ekin) = 0.01039074 Ry
temperature = 273.42792250 K
Ekin + Etot (const) = -12.18061802 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.1551341525
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.7 secs
total energy = -12.19108444 Ry
estimated scf accuracy < 0.00000878 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.7 secs
total energy = -12.19108559 Ry
estimated scf accuracy < 0.00000302 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.7 secs
total energy = -12.19108586 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.61E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2280 -4.1316 -3.7649 -3.2966
highest occupied level (ev): -3.2966
! total energy = -12.19108588 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02294939 0.00591908 -0.07115791
atom 2 type 2 force = 0.00609364 -0.00137595 0.01599089
atom 3 type 2 force = -0.01298300 -0.02112075 0.00703526
atom 4 type 2 force = -0.02004397 0.00767409 -0.09031417
atom 5 type 2 force = 0.00398394 0.00890354 0.01607190
Total force = 0.124719 Total SCF correction = 0.000142
Entering Dynamics: iteration = 158
time = 0.0229 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4429990248 9.4346471639 9.5377888811
H 11.4156018163 11.4304572544 9.6056597000
H 9.2342673665 9.6169339330 6.8154706396
H 7.0912290448 10.2250843550 10.6270973402
H 10.2129082185 6.9161014872 10.3642662869
kinetic energy (Ekin) = 0.01019924 Ry
temperature = 268.38864554 K
Ekin + Etot (const) = -12.18088665 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.1980703351
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.8 secs
total energy = -12.19113546 Ry
estimated scf accuracy < 0.00000856 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.8 secs
total energy = -12.19113658 Ry
estimated scf accuracy < 0.00000295 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.8 secs
total energy = -12.19113685 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2258 -4.1293 -3.7626 -3.2935
highest occupied level (ev): -3.2935
! total energy = -12.19113686 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02250704 0.00382764 -0.07239676
atom 2 type 2 force = 0.00693515 -0.00063979 0.01601702
atom 3 type 2 force = -0.01290571 -0.02155276 0.00873513
atom 4 type 2 force = -0.02006223 0.00776253 -0.10499269
atom 5 type 2 force = 0.00352575 0.01060238 0.01551942
Total force = 0.136480 Total SCF correction = 0.000147
Entering Dynamics: iteration = 159
time = 0.0231 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4431058667 9.4347432143 9.5377522472
H 11.4125520971 11.4295942032 9.5966592640
H 9.2288988017 9.6144411847 6.8121712149
H 7.0924346217 10.2274376192 10.6275351407
H 10.2171201625 6.9144063511 10.3699835410
kinetic energy (Ekin) = 0.01006159 Ry
temperature = 264.76663068 K
Ekin + Etot (const) = -12.18107527 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.2467250664
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.8 secs
total energy = -12.19115699 Ry
estimated scf accuracy < 0.00000839 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.8 secs
total energy = -12.19115811 Ry
estimated scf accuracy < 0.00000290 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.8 secs
total energy = -12.19115837 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.37E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2238 -4.1276 -3.7600 -3.2906
highest occupied level (ev): -3.2906
! total energy = -12.19115838 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02211981 0.00175116 -0.07362697
atom 2 type 2 force = 0.00775500 0.00008323 0.01602582
atom 3 type 2 force = -0.01279165 -0.02197268 0.01036557
atom 4 type 2 force = -0.02014477 0.00786906 -0.11789902
atom 5 type 2 force = 0.00306161 0.01226923 0.01498599
Total force = 0.147433 Total SCF correction = 0.000155
Entering Dynamics: iteration = 160
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4432204856 9.4348398803 9.5376897277
H 11.4095789541 11.4287319740 9.5878170741
H 9.2234039266 9.6117314684 6.8089741443
H 7.0934412803 10.2298685859 10.6268087546
H 10.2213623382 6.9128323669 10.3758487732
kinetic energy (Ekin) = 0.01002299 Ry
temperature = 263.75086322 K
Ekin + Etot (const) = -12.18113538 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.3005875310
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.9 secs
total energy = -12.19114637 Ry
estimated scf accuracy < 0.00000834 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
total energy = -12.19114749 Ry
estimated scf accuracy < 0.00000289 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.9 secs
total energy = -12.19114776 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.28E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2219 -4.1264 -3.7572 -3.2878
highest occupied level (ev): -3.2878
! total energy = -12.19114776 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02180588 -0.00030718 -0.07485807
atom 2 type 2 force = 0.00855059 0.00079022 0.01601843
atom 3 type 2 force = -0.01263865 -0.02238023 0.01191794
atom 4 type 2 force = -0.02031065 0.00800003 -0.12835868
atom 5 type 2 force = 0.00259283 0.01389716 0.01447578
Total force = 0.156762 Total SCF correction = 0.000162
Entering Dynamics: iteration = 161
time = 0.0234 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4433427708 9.4349364384 9.5376008896
H 11.4066902435 11.4278775477 9.5791330571
H 9.2177842519 9.6088007600 6.8058947567
H 7.0942473827 10.2323785484 10.6248148986
H 10.2256301165 6.9113956092 10.3818569457
kinetic energy (Ekin) = 0.01012774 Ry
temperature = 266.50737369 K
Ekin + Etot (const) = -12.18102002 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.3588912577
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 6.9 secs
total energy = -12.19110164 Ry
estimated scf accuracy < 0.00000842 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
total energy = -12.19110280 Ry
estimated scf accuracy < 0.00000292 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.9 secs
total energy = -12.19110306 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2202 -4.1258 -3.7540 -3.2853
highest occupied level (ev): -3.2853
! total energy = -12.19110306 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02157989 -0.00234367 -0.07609699
atom 2 type 2 force = 0.00931920 0.00147833 0.01599557
atom 3 type 2 force = -0.01244540 -0.02277488 0.01338464
atom 4 type 2 force = -0.02057440 0.00816171 -0.13579525
atom 5 type 2 force = 0.00212070 0.01547851 0.01399295
Total force = 0.163798 Total SCF correction = 0.000156
Entering Dynamics: iteration = 162
time = 0.0235 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4434726432 9.4350321725 9.5374852975
H 11.4038935547 11.4270377190 9.5706069875
H 9.2120416858 9.6056451624 6.8029475349
H 7.0948503244 10.2349691032 10.6214801408
H 10.2299188356 6.9101116932 10.3880032907
kinetic energy (Ekin) = 0.01041307 Ry
temperature = 274.01567152 K
Ekin + Etot (const) = -12.18068999 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.4206394480
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.0 secs
total energy = -12.19102181 Ry
estimated scf accuracy < 0.00000894 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.0 secs
total energy = -12.19102291 Ry
estimated scf accuracy < 0.00000300 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.0 secs
total energy = -12.19102315 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2186 -4.1256 -3.7504 -3.2829
highest occupied level (ev): -3.2829
! total energy = -12.19102319 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02145331 -0.00434992 -0.07734098
atom 2 type 2 force = 0.01005787 0.00214204 0.01595553
atom 3 type 2 force = -0.01221654 -0.02315129 0.01475228
atom 4 type 2 force = -0.02094412 0.00836303 -0.13978433
atom 5 type 2 force = 0.00164949 0.01699614 0.01354722
Total force = 0.168069 Total SCF correction = 0.000083
Entering Dynamics: iteration = 163
time = 0.0237 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4436100580 9.4351263772 9.5373425139
H 11.4011961818 11.4262190419 9.5622384698
H 9.2061784883 9.6022609588 6.8001459836
H 7.0952464547 10.2376422382 10.6167650913
H 10.2342238425 6.9089956044 10.3942834068
kinetic energy (Ekin) = 0.01090317 Ry
temperature = 286.91237839 K
Ekin + Etot (const) = -12.18012002 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.4846499517
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.1 secs
total energy = -12.19090647 Ry
estimated scf accuracy < 0.00000913 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.1 secs
total energy = -12.19090766 Ry
estimated scf accuracy < 0.00000308 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.86E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.1 secs
total energy = -12.19090790 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2174 -4.1265 -3.7467 -3.2807
highest occupied level (ev): -3.2807
! total energy = -12.19090793 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02142751 -0.00632167 -0.07860287
atom 2 type 2 force = 0.01076609 0.00278362 0.01590211
atom 3 type 2 force = -0.01193979 -0.02352244 0.01603604
atom 4 type 2 force = -0.02142555 0.00858830 -0.14008058
atom 5 type 2 force = 0.00117174 0.01847220 0.01312491
Total force = 0.169344 Total SCF correction = 0.000086
Entering Dynamics: iteration = 164
time = 0.0238 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4437550063 9.4352183594 9.5371720953
H 11.3986051178 11.4254278513 9.5540269765
H 9.2001973921 9.5986444844 6.7975027792
H 7.0954310198 10.2404001778 10.6106668248
H 10.2385404196 6.9080619183 10.4006931240
kinetic energy (Ekin) = 0.01160437 Ry
temperature = 305.36411965 K
Ekin + Etot (const) = -12.17930357 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.5496169519
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.1 secs
total energy = -12.19075656 Ry
estimated scf accuracy < 0.00000985 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.23E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.1 secs
total energy = -12.19075782 Ry
estimated scf accuracy < 0.00000332 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.1 secs
total energy = -12.19075809 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2165 -4.1280 -3.7426 -3.2787
highest occupied level (ev): -3.2787
! total energy = -12.19075813 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02150476 -0.00824999 -0.07987142
atom 2 type 2 force = 0.01143905 0.00339779 0.01583514
atom 3 type 2 force = -0.01162152 -0.02388006 0.01721978
atom 4 type 2 force = -0.02201482 0.00884682 -0.13665701
atom 5 type 2 force = 0.00069252 0.01988544 0.01273533
Total force = 0.167634 Total SCF correction = 0.000084
Entering Dynamics: iteration = 165
time = 0.0239 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4439075152 9.4353074411 9.5369735956
H 11.3961270080 11.4246702121 9.5459718463
H 9.1941015399 9.5947922078 6.7950296104
H 7.0953982009 10.2432454748 10.6032191470
H 10.2428638350 6.9073245898 10.4072285955
kinetic energy (Ekin) = 0.01250287 Ry
temperature = 329.00784684 K
Ekin + Etot (const) = -12.17825526 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6141841864
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.2 secs
total energy = -12.19057398 Ry
estimated scf accuracy < 0.00001071 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.2 secs
total energy = -12.19057533 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
total energy = -12.19057563 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2158 -4.1303 -3.7383 -3.2768
highest occupied level (ev): -3.2768
! total energy = -12.19057567 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02167907 -0.01012562 -0.08113799
atom 2 type 2 force = 0.01207493 0.00398184 0.01575370
atom 3 type 2 force = -0.01126283 -0.02422467 0.01829991
atom 4 type 2 force = -0.02270399 0.00913528 -0.12969595
atom 5 type 2 force = 0.00021282 0.02123317 0.01237884
Total force = 0.163213 Total SCF correction = 0.000084
Entering Dynamics: iteration = 166
time = 0.0241 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4440676460 9.4353929628 9.5367465694
H 11.3937681313 11.4239518913 9.5380722751
H 9.1878944736 9.5907007261 6.7927371429
H 7.0951411929 10.2461809775 10.5944907946
H 10.2471893519 6.9067969269 10.4138863010
kinetic energy (Ekin) = 0.01356559 Ry
temperature = 356.97285543 K
Ekin + Etot (const) = -12.17701009 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6770228778
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.2 secs
total energy = -12.19036173 Ry
estimated scf accuracy < 0.00001171 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.2 secs
total energy = -12.19036319 Ry
estimated scf accuracy < 0.00000391 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
total energy = -12.19036352 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2153 -4.1332 -3.7336 -3.2752
highest occupied level (ev): -3.2752
! total energy = -12.19036358 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02193901 -0.01193811 -0.08239016
atom 2 type 2 force = 0.01267138 0.00453294 0.01565751
atom 3 type 2 force = -0.01086558 -0.02455594 0.01927363
atom 4 type 2 force = -0.02347839 0.00944946 -0.11957583
atom 5 type 2 force = -0.00026642 0.02251165 0.01205528
Total force = 0.156595 Total SCF correction = 0.000089
Entering Dynamics: iteration = 167
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4442354901 9.4354742873 9.5364905767
H 11.3915343774 11.4232783307 9.5303273128
H 9.1815801158 9.5863667684 6.7906349917
H 7.0946523489 10.2492097884 10.5845816979
H 10.2515122381 6.9064915539 10.4206630457
kinetic energy (Ekin) = 0.01474363 Ry
temperature = 387.97252094 K
Ekin + Etot (const) = -12.17561995 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7369068295
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.3 secs
total energy = -12.19012395 Ry
estimated scf accuracy < 0.00001280 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.3 secs
total energy = -12.19012554 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
total energy = -12.19012590 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2150 -4.1367 -3.7287 -3.2738
highest occupied level (ev): -3.2738
! total energy = -12.19012597 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02226763 -0.01367617 -0.08361307
atom 2 type 2 force = 0.01322536 0.00504923 0.01554501
atom 3 type 2 force = -0.01043253 -0.02487356 0.02014053
atom 4 type 2 force = -0.02431680 0.00978326 -0.10683513
atom 5 type 2 force = -0.00074366 0.02371723 0.01176484
Total force = 0.148497 Total SCF correction = 0.000095
Entering Dynamics: iteration = 168
time = 0.0244 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4444111631 9.4355508036 9.5362051874
H 11.3894312165 11.4226546285 9.5227358489
H 9.1751627427 9.5817871982 6.7887317169
H 7.0939233902 10.2523352034 10.5736176644
H 10.2558277811 6.9064203752 10.4275559615
kinetic energy (Ekin) = 0.01597817 Ry
temperature = 420.45900380 K
Ekin + Etot (const) = -12.17414780 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7927775928
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.3 secs
total energy = -12.18986586 Ry
estimated scf accuracy < 0.00001389 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.3 secs
total energy = -12.18986757 Ry
estimated scf accuracy < 0.00000460 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
total energy = -12.18986797 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2149 -4.1408 -3.7234 -3.2725
highest occupied level (ev): -3.2725
! total energy = -12.18986805 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02264509 -0.01532697 -0.08478697
atom 2 type 2 force = 0.01373635 0.00552657 0.01541770
atom 3 type 2 force = -0.00996666 -0.02517679 0.02089616
atom 4 type 2 force = -0.02519626 0.01012972 -0.09212152
atom 5 type 2 force = -0.00121852 0.02484746 0.01150490
Total force = 0.139780 Total SCF correction = 0.000103
Entering Dynamics: iteration = 169
time = 0.0245 pico-seconds
Velocity rescaling: T ( 420.5K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4445675143 9.4356100477 9.5359343118
H 11.3877903303 11.4221823635 9.5164756350
H 9.1696436185 9.5776702615 6.7873303723
H 7.0930588451 10.2550752444 10.5634467757
H 10.2594610570 6.9066056059 10.4334919624
kinetic energy (Ekin) = 0.01235728 Ry
temperature = 325.17667980 K
Ekin + Etot (const) = -12.17751077 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7165058419
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.4 secs
total energy = -12.18963746 Ry
estimated scf accuracy < 0.00001080 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.4 secs
total energy = -12.18963878 Ry
estimated scf accuracy < 0.00000357 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.46E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.4 secs
total energy = -12.18963909 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2149 -4.1446 -3.7187 -3.2718
highest occupied level (ev): -3.2718
! total energy = -12.18963916 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02299040 -0.01662196 -0.08571375
atom 2 type 2 force = 0.01412268 0.00589016 0.01529266
atom 3 type 2 force = -0.00954799 -0.02541999 0.02142546
atom 4 type 2 force = -0.02595264 0.01042782 -0.07993266
atom 5 type 2 force = -0.00161244 0.02572397 0.01132126
Total force = 0.133342 Total SCF correction = 0.000094
Entering Dynamics: iteration = 170
time = 0.0247 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4447319484 9.4356634479 9.5356333011
H 11.3862888976 11.4217682606 9.5103664275
H 9.1640302133 9.5733023166 6.7861405919
H 7.0919380323 10.2579182543 10.5524865970
H 10.2630784110 6.9070448463 10.4395397544
kinetic energy (Ekin) = 0.01337977 Ry
temperature = 352.08316649 K
Ekin + Etot (const) = -12.17625938 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7627614859
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.5 secs
total energy = -12.18940364 Ry
estimated scf accuracy < 0.00001169 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.5 secs
total energy = -12.18940506 Ry
estimated scf accuracy < 0.00000386 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
total energy = -12.18940540 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2150 -4.1488 -3.7136 -3.2713
highest occupied level (ev): -3.2713
! total energy = -12.18940547 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02334092 -0.01780999 -0.08656142
atom 2 type 2 force = 0.01446289 0.00621259 0.01515398
atom 3 type 2 force = -0.00910263 -0.02564681 0.02184222
atom 4 type 2 force = -0.02669824 0.01072087 -0.06663201
atom 5 type 2 force = -0.00200295 0.02652334 0.01116221
Total force = 0.127081 Total SCF correction = 0.000101
Entering Dynamics: iteration = 171
time = 0.0248 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4449045887 9.4357105864 9.5353018572
H 11.3849302779 11.4214155035 9.5044068570
H 9.1583269246 9.5686811239 6.7851664913
H 7.0905535893 10.2608671267 10.5408684645
H 10.2666759871 6.9077459897 10.4456977669
kinetic energy (Ekin) = 0.01436318 Ry
temperature = 377.96122376 K
Ekin + Etot (const) = -12.17504229 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8045068716
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.5 secs
total energy = -12.18917092 Ry
estimated scf accuracy < 0.00001249 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.5 secs
total energy = -12.18917243 Ry
estimated scf accuracy < 0.00000412 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
total energy = -12.18917280 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2152 -4.1533 -3.7081 -3.2711
highest occupied level (ev): -3.2711
! total energy = -12.18917288 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02367469 -0.01887916 -0.08731382
atom 2 type 2 force = 0.01475541 0.00649250 0.01499916
atom 3 type 2 force = -0.00863666 -0.02585843 0.02214922
atom 4 type 2 force = -0.02740711 0.01100236 -0.05277361
atom 5 type 2 force = -0.00238633 0.02724275 0.01102655
Total force = 0.121598 Total SCF correction = 0.000106
Entering Dynamics: iteration = 172
time = 0.0250 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4450855525 9.4357510875 9.5349397156
H 11.3837173595 11.4211268562 9.4985953949
H 9.1525383538 9.5638045937 6.7844111018
H 7.0888985166 10.2639246412 10.5287292222
H 10.2702499994 6.9087161400 10.4519646603
kinetic energy (Ekin) = 0.01527191 Ry
temperature = 401.87390843 K
Ekin + Etot (const) = -12.17390097 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8414345315
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.6 secs
total energy = -12.18894556 Ry
estimated scf accuracy < 0.00001319 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.6 secs
total energy = -12.18894716 Ry
estimated scf accuracy < 0.00000434 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.6 secs
total energy = -12.18894755 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2154 -4.1579 -3.7024 -3.2713
highest occupied level (ev): -3.2713
! total energy = -12.18894763 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02396825 -0.01981901 -0.08795537
atom 2 type 2 force = 0.01499907 0.00672871 0.01482764
atom 3 type 2 force = -0.00815392 -0.02605442 0.02234780
atom 4 type 2 force = -0.02805212 0.01126389 -0.03887613
atom 5 type 2 force = -0.00276128 0.02788083 0.00949578
Total force = 0.117212 Total SCF correction = 0.000110
Entering Dynamics: iteration = 173
time = 0.0251 pico-seconds
Velocity rescaling: T ( 401.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4452503327 9.4357791126 9.5345959007
H 11.3828175007 11.4209439060 9.4937206833
H 9.1474564905 9.5593339797 6.7839791143
H 7.0871915283 10.2666775703 10.5178569892
H 10.2733106940 6.9098296612 10.4574730464
kinetic energy (Ekin) = 0.01204413 Ry
temperature = 316.93634174 K
Ekin + Etot (const) = -12.17690350 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7569226933
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.6 secs
total energy = -12.18876677 Ry
estimated scf accuracy < 0.00001032 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.6 secs
total energy = -12.18876803 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.6 secs
total energy = -12.18876833 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2155 -4.1620 -3.6970 -3.2718
highest occupied level (ev): -3.2718
! total energy = -12.18876840 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02416134 -0.02049071 -0.08838831
atom 2 type 2 force = 0.01516029 0.00689030 0.01466212
atom 3 type 2 force = -0.00772599 -0.02621018 0.02241414
atom 4 type 2 force = -0.02852292 0.01146196 -0.02820999
atom 5 type 2 force = -0.00307272 0.02834862 0.00581886
Total force = 0.114652 Total SCF correction = 0.000098
Entering Dynamics: iteration = 174
time = 0.0253 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4454236074 9.4357999337 9.5342210103
H 11.3820673412 11.4208289936 9.4889907520
H 9.1422983373 9.5546045549 6.7837684538
H 7.0852028921 10.2695436799 10.5067061982
H 10.2763410473 6.9112231091 10.4630388905
kinetic energy (Ekin) = 0.01264661 Ry
temperature = 332.79032183 K
Ekin + Etot (const) = -12.17612179 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7857720928
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.7 secs
total energy = -12.18860800 Ry
estimated scf accuracy < 0.00001075 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.7 secs
total energy = -12.18860931 Ry
estimated scf accuracy < 0.00000354 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.7 secs
total energy = -12.18860963 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2156 -4.1661 -3.6914 -3.2727
highest occupied level (ev): -3.2727
! total energy = -12.18860970 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02427444 -0.02101415 -0.08869214
atom 2 type 2 force = 0.01527174 0.00700555 0.01448054
atom 3 type 2 force = -0.00728848 -0.02634554 0.02237134
atom 4 type 2 force = -0.02888473 0.01162532 -0.01783250
atom 5 type 2 force = -0.00337297 0.02872882 -0.00008132
Total force = 0.112965 Total SCF correction = 0.000099
Entering Dynamics: iteration = 175
time = 0.0254 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4456054166 9.4358133666 9.5338149376
H 11.3814679815 11.4207832571 9.4844038078
H 9.1370682145 9.5496149827 6.7837786978
H 7.0829290355 10.2725245830 10.4953793214
H 10.2793380943 6.9129002381 10.4686039316
kinetic energy (Ekin) = 0.01315299 Ry
temperature = 346.11543822 K
Ekin + Etot (const) = -12.17545671 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8126703321
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.8 secs
total energy = -12.18847391 Ry
estimated scf accuracy < 0.00001104 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.8 secs
total energy = -12.18847526 Ry
estimated scf accuracy < 0.00000364 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.8 secs
total energy = -12.18847558 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2156 -4.1703 -3.6853 -3.2740
highest occupied level (ev): -3.2740
! total energy = -12.18847566 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02428884 -0.02137115 -0.08887360
atom 2 type 2 force = 0.01533322 0.00707474 0.01428755
atom 3 type 2 force = -0.00684757 -0.02646151 0.02222655
atom 4 type 2 force = -0.02911977 0.01174285 -0.00800503
atom 5 type 2 force = -0.00365472 0.02901507 -0.00818099
Total force = 0.112462 Total SCF correction = 0.000103
Entering Dynamics: iteration = 176
time = 0.0255 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4457957652 9.4358192858 9.5333776189
H 11.3810200288 11.4208073797 9.4799579450
H 9.1317704758 9.5443641179 6.7840084165
H 7.0803676375 10.2756214401 10.4839733993
H 10.2822990531 6.9148638745 10.4740881900
kinetic energy (Ekin) = 0.01354844 Ry
temperature = 356.52170351 K
Ekin + Etot (const) = -12.17492721 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8386015087
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.8 secs
total energy = -12.18836794 Ry
estimated scf accuracy < 0.00001120 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.8 secs
total energy = -12.18836933 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.8 secs
total energy = -12.18836966 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2156 -4.1745 -3.6789 -3.2758
highest occupied level (ev): -3.2758
! total energy = -12.18836974 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02418947 -0.02156198 -0.08891400
atom 2 type 2 force = 0.01534449 0.00710001 0.01407332
atom 3 type 2 force = -0.00640383 -0.02655648 0.02197782
atom 4 type 2 force = -0.02920923 0.01181704 0.00107361
atom 5 type 2 force = -0.00392090 0.02920141 -0.01839203
Total force = 0.113443 Total SCF correction = 0.000102
Entering Dynamics: iteration = 177
time = 0.0257 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4459946183 9.4358176244 9.5329090399
H 11.3807235943 11.4209016109 9.4756510484
H 9.1264095028 9.5388510227 6.7844551538
H 7.0775178149 10.2788349839 10.4725780785
H 10.2852212951 6.9171158584 10.4793908375
kinetic energy (Ekin) = 0.01382548 Ry
temperature = 363.81190084 K
Ekin + Etot (const) = -12.17454425 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8646127834
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.9 secs
total energy = -12.18829273 Ry
estimated scf accuracy < 0.00001128 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.9 secs
total energy = -12.18829414 Ry
estimated scf accuracy < 0.00000372 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.9 secs
total energy = -12.18829447 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2155 -4.1787 -3.6720 -3.2780
highest occupied level (ev): -3.2780
! total energy = -12.18829455 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02395984 -0.02156815 -0.08882600
atom 2 type 2 force = 0.01530533 0.00708028 0.01384344
atom 3 type 2 force = -0.00596206 -0.02662766 0.02162959
atom 4 type 2 force = -0.02913856 0.01183752 0.00926469
atom 5 type 2 force = -0.00416456 0.02927801 -0.03052587
Total force = 0.116186 Total SCF correction = 0.000100
Entering Dynamics: iteration = 178
time = 0.0258 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4462018952 9.4358083800 9.5324092316
H 11.3805782914 11.4210657559 9.4714808480
H 9.1209896579 9.5330749943 6.7851154713
H 7.0743802653 10.2821654166 10.4612742413
H 10.2881024144 6.9196569462 10.4843920591
kinetic energy (Ekin) = 0.01398484 Ry
temperature = 368.00525049 K
Ekin + Etot (const) = -12.17430971 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8917619269
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 7.9 secs
total energy = -12.18824990 Ry
estimated scf accuracy < 0.00001125 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.9 secs
total energy = -12.18825133 Ry
estimated scf accuracy < 0.00000371 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.9 secs
total energy = -12.18825167 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2153 -4.1830 -3.6648 -3.2806
highest occupied level (ev): -3.2806
! total energy = -12.18825174 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02358664 -0.02137363 -0.08861588
atom 2 type 2 force = 0.01521162 0.00701643 0.01360039
atom 3 type 2 force = -0.00552161 -0.02667298 0.02118078
atom 4 type 2 force = -0.02889283 0.01179659 0.01648748
atom 5 type 2 force = -0.00438382 0.02923359 -0.04428504
Total force = 0.120842 Total SCF correction = 0.000096
Entering Dynamics: iteration = 179
time = 0.0260 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4464174646 9.4357916211 9.5318782678
H 11.3805831947 11.4212991842 9.4674449438
H 9.1155152901 9.5270355853 6.7859849370
H 7.0709574152 10.2856123340 10.4501332087
H 10.2909402460 6.9224866994 10.4889559909
kinetic energy (Ekin) = 0.01403645 Ry
temperature = 369.36335186 K
Ekin + Etot (const) = -12.17421529 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9210581295
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.0 secs
total energy = -12.18823995 Ry
estimated scf accuracy < 0.00001117 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.0 secs
total energy = -12.18824138 Ry
estimated scf accuracy < 0.00000367 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.0 secs
total energy = -12.18824172 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2151 -4.1873 -3.6571 -3.2837
highest occupied level (ev): -3.2837
! total energy = -12.18824180 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02305704 -0.02097154 -0.08829844
atom 2 type 2 force = 0.01507209 0.00690819 0.01334236
atom 3 type 2 force = -0.00509364 -0.02668888 0.02064140
atom 4 type 2 force = -0.02846714 0.01169504 0.02270790
atom 5 type 2 force = -0.00456835 0.02905719 -0.05924938
Total force = 0.127372 Total SCF correction = 0.000094
Entering Dynamics: iteration = 180
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4466411404 9.4357674891 9.5313162602
H 11.3807369265 11.4216008270 9.4635407879
H 9.1099906256 9.5207326385 6.7870582249
H 7.0672534681 10.2891747333 10.4392164039
H 10.2937329677 6.9256033759 10.4929348684
kinetic energy (Ekin) = 0.01400045 Ry
temperature = 368.41595310 K
Ekin + Etot (const) = -12.17424135 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9533997068
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.1 secs
total energy = -12.18826218 Ry
estimated scf accuracy < 0.00001101 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -12.18826360 Ry
estimated scf accuracy < 0.00000360 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
total energy = -12.18826395 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2149 -4.1918 -3.6489 -3.2873
highest occupied level (ev): -3.2873
! total energy = -12.18826402 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02236206 -0.02034601 -0.08788561
atom 2 type 2 force = 0.01488338 0.00675672 0.01307170
atom 3 type 2 force = -0.00467761 -0.02667224 0.02001136
atom 4 type 2 force = -0.02785282 0.01152692 0.02793834
atom 5 type 2 force = -0.00471501 0.02873461 -0.07488394
Total force = 0.135478 Total SCF correction = 0.000092
Entering Dynamics: iteration = 181
time = 0.0263 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4468726782 9.4357362039 9.5307233539
H 11.3810376233 11.4219691886 9.4597657077
H 9.1044197722 9.5141663183 6.7883291138
H 7.0632744901 10.2928509546 10.4285754746
H 10.2964791312 6.9290037906 10.4961743090
kinetic energy (Ekin) = 0.01390756 Ry
temperature = 365.97161399 K
Ekin + Etot (const) = -12.17435646 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9895130150
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.1 secs
total energy = -12.18831458 Ry
estimated scf accuracy < 0.00001084 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -12.18831599 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
total energy = -12.18831634 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2147 -4.1964 -3.6403 -3.2913
highest occupied level (ev): -3.2913
! total energy = -12.18831641 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02149577 -0.01948528 -0.08739394
atom 2 type 2 force = 0.01464834 0.00656328 0.01278859
atom 3 type 2 force = -0.00427774 -0.02662028 0.01929381
atom 4 type 2 force = -0.02704613 0.01129095 0.03222610
atom 5 type 2 force = -0.00482024 0.02825133 -0.09055009
Total force = 0.144631 Total SCF correction = 0.000089
Entering Dynamics: iteration = 182
time = 0.0264 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4471117735 9.4356980680 9.5300997217
H 11.3814829642 11.4224023589 9.4561169076
H 9.0988066786 9.5073371378 6.7897905182
H 7.0590284467 10.2966386676 10.4182527598
H 10.2991776976 6.9326831714 10.4985196183
kinetic energy (Ekin) = 0.01379844 Ry
temperature = 363.10025625 K
Ekin + Etot (const) = -12.17451797 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.0298974576
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.2 secs
total energy = -12.18839385 Ry
estimated scf accuracy < 0.00001069 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.2 secs
total energy = -12.18839525 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.2 secs
total energy = -12.18839561 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.70E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2145 -4.2014 -3.6312 -3.2958
highest occupied level (ev): -3.2958
! total energy = -12.18839568 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02045010 -0.01837306 -0.08684193
atom 2 type 2 force = 0.01436444 0.00632786 0.01249611
atom 3 type 2 force = -0.00389476 -0.02652914 0.01849239
atom 4 type 2 force = -0.02604657 0.01098243 0.03564230
atom 5 type 2 force = -0.00487320 0.02759191 -0.10553613
Total force = 0.154120 Total SCF correction = 0.000089
Entering Dynamics: iteration = 183
time = 0.0266 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4473580585 9.4356534726 9.5294455578
H 11.3820701458 11.4228980132 9.4525914996
H 9.0931551264 9.5002459969 6.7914345246
H 7.0545252081 10.3005348259 10.4082819927
H 10.3018281439 6.9366350068 10.4998228177
kinetic energy (Ekin) = 0.01372170 Ry
temperature = 361.08075996 K
Ekin + Etot (const) = -12.17467398 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.0747817313
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.2 secs
total energy = -12.18849540 Ry
estimated scf accuracy < 0.00001063 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.2 secs
total energy = -12.18849679 Ry
estimated scf accuracy < 0.00000338 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
total energy = -12.18849716 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.77E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2144 -4.2066 -3.6217 -3.3007
highest occupied level (ev): -3.3007
! total energy = -12.18849723 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01922641 -0.01700206 -0.08624918
atom 2 type 2 force = 0.01403380 0.00605241 0.01219475
atom 3 type 2 force = -0.00353210 -0.02639633 0.01761025
atom 4 type 2 force = -0.02485769 0.01060300 0.03827745
atom 5 type 2 force = -0.00487042 0.02674298 -0.11909658
Total force = 0.163149 Total SCF correction = 0.000090
Entering Dynamics: iteration = 184
time = 0.0267 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4476111032 9.4356028996 9.5287610705
H 11.3827959033 11.4234534318 9.4491865079
H 9.0874686966 9.4928942072 6.7932524223
H 7.0497765138 10.3045356828 10.3986891939
H 10.3044304975 6.9408509140 10.4999500052
kinetic energy (Ekin) = 0.01373018 Ry
temperature = 361.30409525 K
Ekin + Etot (const) = -12.17476705 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1240962124
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.3 secs
total energy = -12.18861336 Ry
estimated scf accuracy < 0.00001070 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.3 secs
total energy = -12.18861473 Ry
estimated scf accuracy < 0.00000336 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
total energy = -12.18861513 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.92E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2144 -4.2122 -3.6117 -3.3060
highest occupied level (ev): -3.3060
! total energy = -12.18861519 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01782108 -0.01536084 -0.08563677
atom 2 type 2 force = 0.01365915 0.00573768 0.01188680
atom 3 type 2 force = -0.00319038 -0.02622068 0.01665134
atom 4 type 2 force = -0.02348575 0.01015587 0.04022909
atom 5 type 2 force = -0.00480411 0.02568797 -0.13050335
Total force = 0.170910 Total SCF correction = 0.000095
Entering Dynamics: iteration = 185
time = 0.0268 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4478704134 9.4355469261 9.5280464751
H 11.3836565373 11.4240655066 9.4458988917
H 9.0817507637 9.4852835029 6.7952347426
H 7.0447959109 10.3086368233 10.3894936348
H 10.3069854132 6.9453204755 10.4987885455
kinetic energy (Ekin) = 0.01387578 Ry
temperature = 365.13550989 K
Ekin + Etot (const) = -12.17473941 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1774655006
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.4 secs
total energy = -12.18874071 Ry
estimated scf accuracy < 0.00001101 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.4 secs
total energy = -12.18874206 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.4 secs
total energy = -12.18874250 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2145 -4.2182 -3.6013 -3.3116
highest occupied level (ev): -3.3116
! total energy = -12.18874257 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01624925 -0.01343647 -0.08501525
atom 2 type 2 force = 0.01323898 0.00538199 0.01157299
atom 3 type 2 force = -0.00287786 -0.02599836 0.01561575
atom 4 type 2 force = -0.02193673 0.00963523 0.04160380
atom 5 type 2 force = -0.00467364 0.02441762 -0.13911398
Total force = 0.176675 Total SCF correction = 0.000113
Entering Dynamics: iteration = 186
time = 0.0270 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4481354365 9.4354862286 9.5273019902
H 11.3846478988 11.4247307257 9.4427255523
H 9.0760044135 9.4774160794 6.7973712597
H 7.0395986950 10.3128331061 10.3807088899
H 10.3094941794 6.9500311473 10.4962534132
kinetic energy (Ekin) = 0.01420306 Ry
temperature = 373.74761082 K
Ekin + Etot (const) = -12.17453951 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2342235490
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.4 secs
total energy = -12.18886945 Ry
estimated scf accuracy < 0.00001159 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.45E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.4 secs
total energy = -12.18887079 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.4 secs
total energy = -12.18887129 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.53E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2147 -4.2247 -3.5905 -3.3176
highest occupied level (ev): -3.3176
! total energy = -12.18887134 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01450152 -0.01124327 -0.08441146
atom 2 type 2 force = 0.01277323 0.00499638 0.01125212
atom 3 type 2 force = -0.00258771 -0.02572615 0.01451070
atom 4 type 2 force = -0.02021845 0.00904907 0.04250619
atom 5 type 2 force = -0.00446859 0.02292396 -0.14440360
Total force = 0.179864 Total SCF correction = 0.000147
Entering Dynamics: iteration = 187
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4484055580 9.4354215782 9.5265278280
H 11.3857653889 11.4254452812 9.4396633213
H 9.0702325111 9.4692946247 6.7996510617
H 7.0342018334 10.3171187435 10.3723438698
H 10.3119588207 6.9549681803 10.4922923766
kinetic energy (Ekin) = 0.01474281 Ry
temperature = 387.95091223 K
Ekin + Etot (const) = -12.17412853 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2934515630
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.5 secs
total energy = -12.18899080 Ry
estimated scf accuracy < 0.00001245 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.5 secs
total energy = -12.18899212 Ry
estimated scf accuracy < 0.00000372 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.5 secs
total energy = -12.18899270 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.00E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.5 secs
total energy = -12.18899274 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2151 -4.2318 -3.5792 -3.3240
highest occupied level (ev): -3.3240
! total energy = -12.18899275 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01259903 -0.00877623 -0.08381064
atom 2 type 2 force = 0.01230304 0.00459598 0.01090550
atom 3 type 2 force = -0.00233905 -0.02545722 0.01341799
atom 4 type 2 force = -0.01839744 0.00840293 0.04298197
atom 5 type 2 force = -0.00416558 0.02123453 -0.14606763
Total force = 0.180126 Total SCF correction = 0.000125
Entering Dynamics: iteration = 188
time = 0.0273 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4486801091 9.4353538422 9.5257241998
H 11.3870043645 11.4262052194 9.4367087759
H 9.0644375120 9.4609217943 6.8020633588
H 7.0286233073 10.3214873551 10.3644032725
H 10.3143823292 6.9601148924 10.4868890041
kinetic energy (Ekin) = 0.01550769 Ry
temperature = 408.07845414 K
Ekin + Etot (const) = -12.17348506 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3540363496
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18909546 Ry
estimated scf accuracy < 0.00001233 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18909690 Ry
estimated scf accuracy < 0.00000374 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18909749 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.05E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18909750 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2157 -4.2393 -3.5678 -3.3305
highest occupied level (ev): -3.3305
! total energy = -12.18909752 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01053336 -0.00602533 -0.08326451
atom 2 type 2 force = 0.01176569 0.00414979 0.01057129
atom 3 type 2 force = -0.00210370 -0.02509536 0.01220280
atom 4 type 2 force = -0.01639280 0.00769093 0.04321124
atom 5 type 2 force = -0.00380256 0.01927997 -0.14392290
Total force = 0.177273 Total SCF correction = 0.000158
Entering Dynamics: iteration = 189
time = 0.0274 pico-seconds
Velocity rescaling: T ( 408.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4489192153 9.4352936464 9.5250058865
H 11.3881828548 11.4268977752 9.4342799033
H 9.0594480461 9.4534950391 6.8042521835
H 7.0236783509 10.3253089921 10.3580216077
H 10.3164227227 6.9647181162 10.4808349379
kinetic energy (Ekin) = 0.01218738 Ry
temperature = 320.70578299 K
Ekin + Etot (const) = -12.17691014 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2173262981
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18916755 Ry
estimated scf accuracy < 0.00000941 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.18E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18916880 Ry
estimated scf accuracy < 0.00000298 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.73E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.6 secs
total energy = -12.18916926 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.59E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2164 -4.2459 -3.5582 -3.3360
highest occupied level (ev): -3.3360
! total energy = -12.18916927 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00860109 -0.00341649 -0.08285123
atom 2 type 2 force = 0.01122495 0.00372942 0.01029369
atom 3 type 2 force = -0.00192047 -0.02467752 0.01102756
atom 4 type 2 force = -0.01448841 0.00702420 0.04321831
atom 5 type 2 force = -0.00341716 0.01734038 -0.14012396
Total force = 0.173217 Total SCF correction = 0.000195
Entering Dynamics: iteration = 190
time = 0.0276 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491613456 9.4352322493 9.5242584445
H 11.3894721853 11.4276271570 9.4319526750
H 9.0544396166 9.4458246072 6.8065498992
H 7.0185903295 10.3291999892 10.3520666996
H 10.3184293737 6.9694925665 10.4733972264
kinetic energy (Ekin) = 0.01322466 Ry
temperature = 348.00155518 K
Ekin + Etot (const) = -12.17594461 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2772583666
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.7 secs
total energy = -12.18921514 Ry
estimated scf accuracy < 0.00001178 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -12.18921628 Ry
estimated scf accuracy < 0.00000360 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.7 secs
total energy = -12.18921691 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.87E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -12.18921693 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2173 -4.2534 -3.5479 -3.3420
highest occupied level (ev): -3.3420
! total energy = -12.18921695 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00656706 -0.00053110 -0.08244335
atom 2 type 2 force = 0.01073499 0.00330103 0.00998477
atom 3 type 2 force = -0.00178248 -0.02432576 0.00995478
atom 4 type 2 force = -0.01257496 0.00630614 0.04308346
atom 5 type 2 force = -0.00294461 0.01524969 -0.13289113
Total force = 0.166480 Total SCF correction = 0.000170
Entering Dynamics: iteration = 191
time = 0.0277 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4494057846 9.4351706655 9.5234820171
H 11.3908675177 11.4283891345 9.4297240408
H 9.0494135861 9.4379139721 6.8089459128
H 7.0133781376 10.3331532560 10.3465372164
H 10.3204069483 6.9744175990 10.4646472897
kinetic energy (Ekin) = 0.01442469 Ry
temperature = 379.57966640 K
Ekin + Etot (const) = -12.17479226 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3355234450
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18923070 Ry
estimated scf accuracy < 0.00001168 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18923204 Ry
estimated scf accuracy < 0.00000366 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18923264 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18923265 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2184 -4.2610 -3.5380 -3.3477
highest occupied level (ev): -3.3477
! total energy = -12.18923267 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00440128 0.00258957 -0.08209150
atom 2 type 2 force = 0.01016951 0.00283958 0.00968377
atom 3 type 2 force = -0.00166579 -0.02387060 0.00875855
atom 4 type 2 force = -0.01050859 0.00554104 0.04292812
atom 5 type 2 force = -0.00239642 0.01290042 -0.12245731
Total force = 0.157390 Total SCF correction = 0.000187
Entering Dynamics: iteration = 192
time = 0.0279 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496517711 9.4351099922 9.5226767282
H 11.3923632683 11.4291791513 9.4275910284
H 9.0443711069 9.4297676282 6.8114284121
H 7.0080621792 10.3371612373 10.3414316243
H 10.3223608596 6.9794700158 10.4546881557
kinetic energy (Ekin) = 0.01572997 Ry
temperature = 413.92774334 K
Ekin + Etot (const) = -12.17350269 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3909277894
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18920721 Ry
estimated scf accuracy < 0.00001292 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18920862 Ry
estimated scf accuracy < 0.00000403 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18920928 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.25E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.8 secs
total energy = -12.18920930 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2197 -4.2689 -3.5284 -3.3531
highest occupied level (ev): -3.3531
! total energy = -12.18920933 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00212906 0.00593516 -0.08177718
atom 2 type 2 force = 0.00956974 0.00235588 0.00937721
atom 3 type 2 force = -0.00157791 -0.02336925 0.00751940
atom 4 type 2 force = -0.00834910 0.00473349 0.04273715
atom 5 type 2 force = -0.00177179 0.01034472 -0.10941080
Total force = 0.146687 Total SCF correction = 0.000176
Entering Dynamics: iteration = 193
time = 0.0280 pico-seconds
Velocity rescaling: T ( 413.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4498619355 9.4350604258 9.5219624097
H 11.3937311427 11.4298749799 9.4258677238
H 9.0400627080 9.4226016363 6.8136160901
H 7.0034540973 10.3406200959 10.3375070817
H 10.3240067891 6.9838734424 10.4451292677
kinetic energy (Ekin) = 0.01245754 Ry
temperature = 327.81488159 K
Ekin + Etot (const) = -12.17675179 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2316609021
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 8.9 secs
total energy = -12.18915344 Ry
estimated scf accuracy < 0.00001047 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.9 secs
total energy = -12.18915453 Ry
estimated scf accuracy < 0.00000324 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.9 secs
total energy = -12.18915506 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.26E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.9 secs
total energy = -12.18915508 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2209 -4.2757 -3.5206 -3.3575
highest occupied level (ev): -3.3575
! total energy = -12.18915510 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00010370 0.00897863 -0.08153550
atom 2 type 2 force = 0.00902877 0.00192476 0.00911038
atom 3 type 2 force = -0.00153099 -0.02289835 0.00642485
atom 4 type 2 force = -0.00643034 0.00400922 0.04250913
atom 5 type 2 force = -0.00117114 0.00798574 -0.09785626
Total force = 0.137733 Total SCF correction = 0.000141
Entering Dynamics: iteration = 194
time = 0.0282 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500721363 9.4350140161 9.5212194252
H 11.3951881711 11.4305898144 9.4242343791
H 9.0357391915 9.4152095361 6.8158672100
H 6.9987825194 10.3441185433 10.3340022927
H 10.3256411542 6.9883557236 10.4346041041
kinetic energy (Ekin) = 0.01360904 Ry
temperature = 358.11635455 K
Ekin + Etot (const) = -12.17554606 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2790799590
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18906342 Ry
estimated scf accuracy < 0.00001173 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18906455 Ry
estimated scf accuracy < 0.00000361 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18906515 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.77E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18906518 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2222 -4.2826 -3.5133 -3.3614
highest occupied level (ev): -3.3614
! total energy = -12.18906520 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00200155 0.01219970 -0.08130996
atom 2 type 2 force = 0.00846242 0.00147582 0.00883526
atom 3 type 2 force = -0.00150881 -0.02239052 0.00530074
atom 4 type 2 force = -0.00444457 0.00325001 0.04220497
atom 5 type 2 force = -0.00050750 0.00546499 -0.08461138
Total force = 0.128252 Total SCF correction = 0.000128
Entering Dynamics: iteration = 195
time = 0.0283 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4502816334 9.4349718956 9.5204478538
H 11.3967287612 11.4313192219 9.4226882776
H 9.0314007763 9.4075963421 6.8181706716
H 6.9940670539 10.3476490828 10.3309142542
H 10.3272705080 6.9928919686 10.4232434507
kinetic energy (Ekin) = 0.01473083 Ry
temperature = 387.63559625 K
Ekin + Etot (const) = -12.17433438 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3223789178
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18893450 Ry
estimated scf accuracy < 0.00001290 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18893568 Ry
estimated scf accuracy < 0.00000395 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18893633 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.21E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.0 secs
total energy = -12.18893638 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2237 -4.2896 -3.5068 -3.3647
highest occupied level (ev): -3.3647
! total energy = -12.18893641 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00417124 0.01557260 -0.08109400
atom 2 type 2 force = 0.00787155 0.00101149 0.00855179
atom 3 type 2 force = -0.00151174 -0.02184705 0.00415019
atom 4 type 2 force = -0.00240285 0.00246186 0.04178931
atom 5 type 2 force = 0.00021429 0.00280109 -0.07026482
Total force = 0.119047 Total SCF correction = 0.000118
Entering Dynamics: iteration = 196
time = 0.0284 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4504896641 9.4349352500 9.5196477714
H 11.3983470784 11.4320586172 9.4212266203
H 9.0270474336 9.3997674207 6.8205151139
H 6.9893278616 10.3512039317 10.3282388616
H 10.3289019778 6.9974558728 10.4111889716
kinetic energy (Ekin) = 0.01577003 Ry
temperature = 414.98176023 K
Ekin + Etot (const) = -12.17316638 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3610879008
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.1 secs
total energy = -12.18876477 Ry
estimated scf accuracy < 0.00001395 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.1 secs
total energy = -12.18876600 Ry
estimated scf accuracy < 0.00000425 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.1 secs
total energy = -12.18876670 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.58E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.1 secs
total energy = -12.18876676 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2252 -4.2965 -3.5015 -3.3669
highest occupied level (ev): -3.3669
! total energy = -12.18876678 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00639030 0.01907077 -0.08087907
atom 2 type 2 force = 0.00725804 0.00053387 0.00825913
atom 3 type 2 force = -0.00153878 -0.02127146 0.00297875
atom 4 type 2 force = -0.00031685 0.00164974 0.04121601
atom 5 type 2 force = 0.00098788 0.00001707 -0.05540788
Total force = 0.110921 Total SCF correction = 0.000109
Entering Dynamics: iteration = 197
time = 0.0286 pico-seconds
Velocity rescaling: T ( 415.0K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4506642952 9.4349107970 9.5189390669
H 11.3997947201 11.4326925591 9.4200654019
H 9.0233308138 9.3929008445 6.8225378871
H 6.9852952394 10.3542427286 10.3263710967
H 10.3302988881 7.0013364963 10.4003925413
kinetic energy (Ekin) = 0.01211367 Ry
temperature = 318.76615477 K
Ekin + Etot (const) = -12.17665311 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1884250965
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.2 secs
total energy = -12.18859057 Ry
estimated scf accuracy < 0.00001080 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
total energy = -12.18859149 Ry
estimated scf accuracy < 0.00000329 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.11E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.2 secs
total energy = -12.18859203 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.27E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2265 -4.3017 -3.4983 -3.3679
highest occupied level (ev): -3.3679
! total energy = -12.18859208 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00832551 0.02213841 -0.08069914
atom 2 type 2 force = 0.00668150 0.00011024 0.00800175
atom 3 type 2 force = -0.00158676 -0.02070231 0.00190877
atom 4 type 2 force = 0.00154410 0.00093569 0.04037371
atom 5 type 2 force = 0.00168668 -0.00248202 -0.04379698
Total force = 0.105715 Total SCF correction = 0.000164
Entering Dynamics: iteration = 198
time = 0.0287 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4508359993 9.4348941275 9.5182019902
H 11.4013083378 11.4333275894 9.4189831963
H 9.0195985256 9.3858298446 6.8245795084
H 6.9812778643 10.3572907650 10.3249019994
H 10.3317124534 7.0051926112 10.3891636405
kinetic energy (Ekin) = 0.01278118 Ry
temperature = 336.33140953 K
Ekin + Etot (const) = -12.17581090 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2180585253
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.2 secs
total energy = -12.18838878 Ry
estimated scf accuracy < 0.00001242 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
total energy = -12.18838962 Ry
estimated scf accuracy < 0.00000369 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.2 secs
total energy = -12.18839025 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2278 -4.3073 -3.4960 -3.3679
highest occupied level (ev): -3.3679
! total energy = -12.18839034 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01027203 0.02526765 -0.08048522
atom 2 type 2 force = 0.00612562 -0.00031654 0.00773044
atom 3 type 2 force = -0.00164857 -0.02016237 0.00089028
atom 4 type 2 force = 0.00337904 0.00020788 0.03919720
atom 5 type 2 force = 0.00241593 -0.00499663 -0.03222222
Total force = 0.101716 Total SCF correction = 0.000145
Entering Dynamics: iteration = 199
time = 0.0289 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4510040919 9.4348863415 9.5174366167
H 11.4028824425 11.4339594941 9.4179773244
H 9.0158499587 9.3785597526 6.8266299207
H 6.9772938554 10.3603408541 10.3238199525
H 10.3331498747 7.0089993872 10.3776165633
kinetic energy (Ekin) = 0.01334056 Ry
temperature = 351.05142438 K
Ekin + Etot (const) = -12.17504978 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2441400369
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.3 secs
total energy = -12.18816106 Ry
estimated scf accuracy < 0.00001276 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.3 secs
total energy = -12.18816195 Ry
estimated scf accuracy < 0.00000379 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.74E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.3 secs
total energy = -12.18816258 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2291 -4.3125 -3.4951 -3.3666
highest occupied level (ev): -3.3666
! total energy = -12.18816268 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01221810 0.02842481 -0.08025035
atom 2 type 2 force = 0.00554761 -0.00075077 0.00745071
atom 3 type 2 force = -0.00172454 -0.01959319 -0.00013624
atom 4 type 2 force = 0.00522946 -0.00053218 0.03761261
atom 5 type 2 force = 0.00316557 -0.00754867 -0.02095028
Total force = 0.099093 Total SCF correction = 0.000138
Entering Dynamics: iteration = 200
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4511678889 9.4348885490 9.5166430288
H 11.4045113268 11.4345839854 9.4170450242
H 9.0120843630 9.3710961889 6.8286789877
H 6.9733614844 10.3633856882 10.3231093090
H 10.3346185542 7.0127316244 10.3658626138
kinetic energy (Ekin) = 0.01377987 Ry
temperature = 362.61153316 K
Ekin + Etot (const) = -12.17438281 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2668581133
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.4 secs
total energy = -12.18790943 Ry
estimated scf accuracy < 0.00001303 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.4 secs
total energy = -12.18791034 Ry
estimated scf accuracy < 0.00000388 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.4 secs
total energy = -12.18791099 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2304 -4.3173 -3.4956 -3.3641
highest occupied level (ev): -3.3641
! total energy = -12.18791109 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01413938 0.03157258 -0.07997811
atom 2 type 2 force = 0.00495450 -0.00118841 0.00715698
atom 3 type 2 force = -0.00182559 -0.01900807 -0.00116225
atom 4 type 2 force = 0.00708226 -0.00127453 0.03553333
atom 5 type 2 force = 0.00392821 -0.01010156 -0.01026919
Total force = 0.097846 Total SCF correction = 0.000132
Entering Dynamics: iteration = 201
time = 0.0292 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513267148 9.4349018568 9.5158213224
H 11.4061891340 11.4351967418 9.4161833951
H 9.0083007407 9.3634449312 6.8307165782
H 6.9694990467 10.3664179370 10.3227495371
H 10.3361260226 7.0163641143 10.3540072619
kinetic energy (Ekin) = 0.01409416 Ry
temperature = 370.88201211 K
Ekin + Etot (const) = -12.17381693 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2865442632
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.4 secs
total energy = -12.18763661 Ry
estimated scf accuracy < 0.00001310 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.4 secs
total energy = -12.18763754 Ry
estimated scf accuracy < 0.00000392 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.90E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.4 secs
total energy = -12.18763818 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.07E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2317 -4.3218 -3.4975 -3.3604
highest occupied level (ev): -3.3604
! total energy = -12.18763829 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01605599 0.03471615 -0.07967516
atom 2 type 2 force = 0.00435428 -0.00163223 0.00685144
atom 3 type 2 force = -0.00193747 -0.01841085 -0.00218383
atom 4 type 2 force = 0.00893639 -0.00202157 0.03287860
atom 5 type 2 force = 0.00470278 -0.01265150 -0.00038999
Total force = 0.097849 Total SCF correction = 0.000129
Entering Dynamics: iteration = 202
time = 0.0293 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514798958 9.4349273700 9.5149716039
H 11.4079099373 11.4357933808 9.4153894201
H 9.0044979869 9.3556118767 6.8327326045
H 6.9657248509 10.3694302240 10.3227144230
H 10.3376799283 7.0198716777 10.3421480590
kinetic energy (Ekin) = 0.01428544 Ry
temperature = 375.91533415 K
Ekin + Etot (const) = -12.17335285 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3036514216
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.5 secs
total energy = -12.18734592 Ry
estimated scf accuracy < 0.00001312 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.5 secs
total energy = -12.18734686 Ry
estimated scf accuracy < 0.00000393 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.91E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.5 secs
total energy = -12.18734750 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2328 -4.3258 -3.5007 -3.3555
highest occupied level (ev): -3.3555
! total energy = -12.18734760 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01793556 0.03780864 -0.07933435
atom 2 type 2 force = 0.00374466 -0.00207798 0.00653375
atom 3 type 2 force = -0.00206109 -0.01780211 -0.00319469
atom 4 type 2 force = 0.01077580 -0.00276623 0.02957026
atom 5 type 2 force = 0.00547619 -0.01516232 0.00852850
Total force = 0.098835 Total SCF correction = 0.000126
Entering Dynamics: iteration = 203
time = 0.0295 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4516267710 9.4349661760 9.5140939931
H 11.4096677170 11.4363695010 9.4146599623
H 9.0006748810 9.3476030363 6.8347170851
H 6.9620570601 10.3724151960 10.3229712986
H 10.3392879083 7.0232295217 10.3303730702
kinetic energy (Ekin) = 0.01436120 Ry
temperature = 377.90897569 K
Ekin + Etot (const) = -12.17298641 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3187293228
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18704096 Ry
estimated scf accuracy < 0.00001248 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18704203 Ry
estimated scf accuracy < 0.00000397 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18704271 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.94E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18704276 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2339 -4.3299 -3.5049 -3.3495
highest occupied level (ev): -3.3495
! total energy = -12.18704277 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01975090 0.04081433 -0.07893957
atom 2 type 2 force = 0.00316640 -0.00251860 0.00620192
atom 3 type 2 force = -0.00219413 -0.01724598 -0.00413626
atom 4 type 2 force = 0.01253886 -0.00349261 0.02555758
atom 5 type 2 force = 0.00623977 -0.01755714 0.01631097
Total force = 0.100486 Total SCF correction = 0.000210
Entering Dynamics: iteration = 204
time = 0.0296 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4517667022 9.4350193314 9.5131886288
H 11.4114567631 11.4369207513 9.4139917449
H 8.9968301093 9.3394239015 6.8366607224
H 6.9585130834 10.3753656804 10.3234805409
H 10.3409575025 7.0264139989 10.3187591431
kinetic energy (Ekin) = 0.01433406 Ry
temperature = 377.19495311 K
Ekin + Etot (const) = -12.17270871 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3323984263
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18672594 Ry
estimated scf accuracy < 0.00001128 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18672714 Ry
estimated scf accuracy < 0.00000366 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.6 secs
total energy = -12.18672773 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.07E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2347 -4.3323 -3.5104 -3.3431
highest occupied level (ev): -3.3431
! total energy = -12.18672777 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02154565 0.04374780 -0.07852813
atom 2 type 2 force = 0.00250606 -0.00297331 0.00586185
atom 3 type 2 force = -0.00233938 -0.01656100 -0.00517344
atom 4 type 2 force = 0.01439022 -0.00423217 0.02072424
atom 5 type 2 force = 0.00698874 -0.01998132 0.02318720
Total force = 0.102669 Total SCF correction = 0.000191
Entering Dynamics: iteration = 205
time = 0.0298 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4518990584 9.4350878676 9.5122556557
H 11.4132705552 11.4374426419 9.4133814100
H 8.9929622376 9.3310812361 6.8385532750
H 6.9551112021 10.3782743746 10.3241944235
H 10.3426961066 7.0294011717 10.3073741766
kinetic energy (Ekin) = 0.01421698 Ry
temperature = 374.11389859 K
Ekin + Etot (const) = -12.17251079 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3453234831
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.7 secs
total energy = -12.18640500 Ry
estimated scf accuracy < 0.00001248 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.7 secs
total energy = -12.18640598 Ry
estimated scf accuracy < 0.00000395 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.7 secs
total energy = -12.18640668 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.7 secs
total energy = -12.18640674 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2356 -4.3355 -3.5164 -3.3355
highest occupied level (ev): -3.3355
! total energy = -12.18640674 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02319206 0.04649269 -0.07806428
atom 2 type 2 force = 0.00192057 -0.00340107 0.00550404
atom 3 type 2 force = -0.00247706 -0.01600146 -0.00605893
atom 4 type 2 force = 0.01604701 -0.00492848 0.01513467
atom 5 type 2 force = 0.00770154 -0.02216167 0.02880272
Total force = 0.105018 Total SCF correction = 0.000227
Entering Dynamics: iteration = 206
time = 0.0299 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4520232608 9.4351727497 9.5112952369
H 11.4151033118 11.4379309489 9.4128254245
H 8.9890699063 9.3225805653 6.8403859990
H 6.9518677761 10.3811344028 10.3250577523
H 10.3445107592 7.0321695105 10.2962736207
kinetic energy (Ekin) = 0.01402544 Ry
temperature = 369.07366876 K
Ekin + Etot (const) = -12.17238130 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3581878716
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.8 secs
total energy = -12.18608187 Ry
estimated scf accuracy < 0.00001055 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.8 secs
total energy = -12.18608307 Ry
estimated scf accuracy < 0.00000345 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.8 secs
total energy = -12.18608362 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2361 -4.3368 -3.5234 -3.3279
highest occupied level (ev): -3.3279
! total energy = -12.18608366 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02480943 0.04913164 -0.07758091
atom 2 type 2 force = 0.00125517 -0.00384784 0.00513973
atom 3 type 2 force = -0.00262571 -0.01531387 -0.00703332
atom 4 type 2 force = 0.01779316 -0.00563221 0.00867390
atom 5 type 2 force = 0.00838681 -0.02433772 0.03358401
Total force = 0.107685 Total SCF correction = 0.000181
Entering Dynamics: iteration = 207
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4521387407 9.4352749053 9.5103075423
H 11.4169484625 11.4383812606 9.4123201908
H 8.9851516476 9.3139286785 6.8421492729
H 6.9488000474 10.3839388161 10.3260067311
H 10.3464082268 7.0346975279 10.2855046881
kinetic energy (Ekin) = 0.01377514 Ry
temperature = 362.48710904 K
Ekin + Etot (const) = -12.17230852 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3716688176
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.8 secs
total energy = -12.18576071 Ry
estimated scf accuracy < 0.00001154 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.8 secs
total energy = -12.18576169 Ry
estimated scf accuracy < 0.00000368 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.8 secs
total energy = -12.18576234 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.49E-09, avg # of iterations = 1.0
total cpu time spent up to now is 9.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2365 -4.3382 -3.5307 -3.3197
highest occupied level (ev): -3.3197
! total energy = -12.18576239 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02629012 0.05156448 -0.07706252
atom 2 type 2 force = 0.00063194 -0.00427523 0.00476002
atom 3 type 2 force = -0.00276618 -0.01469156 -0.00791301
atom 4 type 2 force = 0.01939873 -0.00629816 0.00145731
atom 5 type 2 force = 0.00902563 -0.02629953 0.03733556
Total force = 0.110460 Total SCF correction = 0.000188
Entering Dynamics: iteration = 208
time = 0.0302 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4522449776 9.4353951900 9.5092927542
H 11.4187998533 11.4387893568 9.4118619597
H 8.9812060744 9.3051317209 6.8438344103
H 6.9459238704 10.3866810385 10.3269701000
H 10.3483948173 7.0369658523 10.2751044231
kinetic energy (Ekin) = 0.01348044 Ry
temperature = 354.73230586 K
Ekin + Etot (const) = -12.17228194 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3864136727
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 9.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 9.9 secs
total energy = -12.18544400 Ry
estimated scf accuracy < 0.00001168 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 2.0
total cpu time spent up to now is 9.9 secs
total energy = -12.18544574 Ry
estimated scf accuracy < 0.00000357 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.46E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.9 secs
total energy = -12.18544639 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2369 -4.3392 -3.5385 -3.3110
highest occupied level (ev): -3.3110
! total energy = -12.18544647 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02762309 0.05376343 -0.07652428
atom 2 type 2 force = 0.00001488 -0.00468789 0.00437146
atom 3 type 2 force = -0.00290190 -0.01407605 -0.00874137
atom 4 type 2 force = 0.02090601 -0.00693259 -0.00646373
atom 5 type 2 force = 0.00960409 -0.02806690 0.04022654
Total force = 0.113396 Total SCF correction = 0.000120
Entering Dynamics: iteration = 209
time = 0.0303 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4523415028 9.4355343767 9.5082510617
H 11.4206513911 11.4391511627 9.4114468943
H 8.9772318466 9.2961957701 6.8454332316
H 6.9432541285 10.3893548055 10.3278696432
H 10.3504762429 7.0389570318 10.2651013727
kinetic energy (Ekin) = 0.01315775 Ry
temperature = 346.24075729 K
Ekin + Etot (const) = -12.17228872 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4030175502
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18513729 Ry
estimated scf accuracy < 0.00001001 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18513832 Ry
estimated scf accuracy < 0.00000324 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18513887 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.75E-09, avg # of iterations = 1.0
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2370 -4.3396 -3.5466 -3.3022
highest occupied level (ev): -3.3022
! total energy = -12.18513891 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02886270 0.05577889 -0.07597315
atom 2 type 2 force = -0.00060297 -0.00509994 0.00397059
atom 3 type 2 force = -0.00302442 -0.01346983 -0.00953823
atom 4 type 2 force = 0.02235202 -0.00753459 -0.01499653
atom 5 type 2 force = 0.01013807 -0.02967452 0.04241710
Total force = 0.116635 Total SCF correction = 0.000182
Entering Dynamics: iteration = 210
time = 0.0305 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4524278805 9.4356931741 9.5071826587
H 11.4224969748 11.4394626097 9.4110710363
H 8.9732277544 9.2871268124 6.8469378682
H 6.9408051002 10.3919541727 10.3286211041
H 10.3526577762 7.0406551921 10.2555171672
kinetic energy (Ekin) = 0.01282192 Ry
temperature = 337.40347330 K
Ekin + Etot (const) = -12.17231699 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4220022262
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18484100 Ry
estimated scf accuracy < 0.00001052 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18484176 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18484237 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.29E-09, avg # of iterations = 1.0
total cpu time spent up to now is 10.0 secs
total energy = -12.18484238 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2371 -4.3402 -3.5547 -3.2929
highest occupied level (ev): -3.2929
! total energy = -12.18484240 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02992010 0.05752230 -0.07541653
atom 2 type 2 force = -0.00116071 -0.00547821 0.00355888
atom 3 type 2 force = -0.00313442 -0.01294565 -0.01022620
atom 4 type 2 force = 0.02361694 -0.00808802 -0.02393238
atom 5 type 2 force = 0.01059829 -0.03101042 0.04389906
Total force = 0.120061 Total SCF correction = 0.000205
Entering Dynamics: iteration = 211
time = 0.0306 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4525037389 9.4358721951 9.5060877409
H 11.4243310971 11.4397199624 9.4107303202
H 8.9691927115 9.2779300236 6.8483415268
H 6.9385892759 10.3944736751 10.3291362461
H 10.3549439617 7.0420471418 10.2463664404
kinetic energy (Ekin) = 0.01248883 Ry
temperature = 328.63832322 K
Ekin + Etot (const) = -12.17235357 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4437967383
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 10.1 secs
total energy = -12.18455730 Ry
estimated scf accuracy < 0.00000807 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 2.0
total cpu time spent up to now is 10.1 secs
total energy = -12.18455849 Ry
estimated scf accuracy < 0.00000273 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.1 secs
total energy = -12.18455883 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2369 -4.3392 -3.5635 -3.2838
highest occupied level (ev): -3.2838
! total energy = -12.18455890 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03083573 0.05899977 -0.07489398
atom 2 type 2 force = -0.00179974 -0.00587184 0.00314711
atom 3 type 2 force = -0.00322968 -0.01229185 -0.01095215
atom 4 type 2 force = 0.02487998 -0.00861663 -0.03313420
atom 5 type 2 force = 0.01098516 -0.03221944 0.04502546
Total force = 0.123884 Total SCF correction = 0.000095
Entering Dynamics: iteration = 212
time = 0.0308 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4525687561 9.4360719592 9.5049664919
H 11.4261474481 11.4399193339 9.4104206801
H 8.9651257773 9.2686118598 6.8496370390
H 6.9366191275 10.3969080931 10.3293242066
H 10.3573386195 7.0431209427 10.2376603147
kinetic energy (Ekin) = 0.01217326 Ry
temperature = 320.33419485 K
Ekin + Etot (const) = -12.17238564 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4687201612
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18428864 Ry
estimated scf accuracy < 0.00000891 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18428944 Ry
estimated scf accuracy < 0.00000268 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18428994 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.44E-09, avg # of iterations = 1.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18428995 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2366 -4.3389 -3.5719 -3.2741
highest occupied level (ev): -3.2741
! total energy = -12.18428996 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03159682 0.06022391 -0.07434562
atom 2 type 2 force = -0.00233760 -0.00622107 0.00271761
atom 3 type 2 force = -0.00330106 -0.01178608 -0.01154383
atom 4 type 2 force = 0.02593082 -0.00908391 -0.04229500
atom 5 type 2 force = 0.01130466 -0.03313284 0.04567870
Total force = 0.127840 Total SCF correction = 0.000205
Entering Dynamics: iteration = 213
time = 0.0309 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4526226646 9.4362928967 9.5038191046
H 11.4279407166 11.4400572758 9.4101378749
H 8.9610262470 9.2591773150 6.8508185624
H 6.9349050313 10.3992528126 10.3290945277
H 10.3598449045 7.0438675753 10.2294052405
kinetic energy (Ekin) = 0.01189099 Ry
temperature = 312.90647784 K
Ekin + Etot (const) = -12.17239897 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4969568905
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18403515 Ry
estimated scf accuracy < 0.00000861 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18403608 Ry
estimated scf accuracy < 0.00000222 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.2 secs
total energy = -12.18403646 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.78E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2361 -4.3375 -3.5808 -3.2645
highest occupied level (ev): -3.2645
! total energy = -12.18403651 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03217632 0.06114766 -0.07385574
atom 2 type 2 force = -0.00292602 -0.00658055 0.00228477
atom 3 type 2 force = -0.00334319 -0.01118853 -0.01213383
atom 4 type 2 force = 0.02691124 -0.00951650 -0.05117220
atom 5 type 2 force = 0.01153428 -0.03386208 0.04633920
Total force = 0.132023 Total SCF correction = 0.000168
Entering Dynamics: iteration = 214
time = 0.0311 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4526652605 9.4365353324 9.5026457513
H 11.4297050923 11.4401302384 9.4098776304
H 8.9568937046 9.2496322897 6.8518802711
H 6.9334566685 10.4015035621 10.3283595521
H 10.3624650841 7.0442798389 10.2216077399
kinetic energy (Ekin) = 0.01165809 Ry
temperature = 306.77787979 K
Ekin + Etot (const) = -12.17237842 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.5285180043
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.14E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.3 secs
total energy = -12.18379774 Ry
estimated scf accuracy < 0.00000813 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.3 secs
total energy = -12.18379867 Ry
estimated scf accuracy < 0.00000211 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.3 secs
total energy = -12.18379902 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.77E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2356 -4.3359 -3.5896 -3.2547
highest occupied level (ev): -3.2547
! total energy = -12.18379908 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03258326 0.06177093 -0.07340174
atom 2 type 2 force = -0.00348534 -0.00691463 0.00184977
atom 3 type 2 force = -0.00336004 -0.01063633 -0.01264740
atom 4 type 2 force = 0.02774345 -0.00988535 -0.05944894
atom 5 type 2 force = 0.01168520 -0.03433461 0.04690229
Total force = 0.136124 Total SCF correction = 0.000109
Entering Dynamics: iteration = 215
time = 0.0312 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4526964009 9.4367994854 9.5014465914
H 11.4314350522 11.4401349230 9.4096356514
H 8.9527279838 9.2399822367 6.8528170938
H 6.9322822567 10.4036566992 10.3270375515
H 10.3652006484 7.0443530675 10.2142733731
kinetic energy (Ekin) = 0.01148956 Ry
temperature = 302.34309667 K
Ekin + Etot (const) = -12.17230952 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.5632587198
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.4 secs
total energy = -12.18357641 Ry
estimated scf accuracy < 0.00000789 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.4 secs
total energy = -12.18357732 Ry
estimated scf accuracy < 0.00000206 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.4 secs
total energy = -12.18357766 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2349 -4.3342 -3.5985 -3.2448
highest occupied level (ev): -3.2448
! total energy = -12.18357772 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03279900 0.06209362 -0.07300235
atom 2 type 2 force = -0.00402168 -0.00722693 0.00141080
atom 3 type 2 force = -0.00334633 -0.01010801 -0.01308924
atom 4 type 2 force = 0.02841786 -0.01019780 -0.06682334
atom 5 type 2 force = 0.01174915 -0.03456088 0.04738752
Total force = 0.139896 Total SCF correction = 0.000099
Entering Dynamics: iteration = 216
time = 0.0313 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4527160098 9.4370854693 9.5002217654
H 11.4331253004 11.4400682456 9.4094076033
H 8.9485292198 9.2302323728 6.8536246676
H 6.9313884552 10.4057091388 10.3250557081
H 10.3680522289 7.0440850268 10.2074069314
kinetic energy (Ekin) = 0.01140168 Ry
temperature = 300.03047196 K
Ekin + Etot (const) = -12.17217604 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6009204637
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.4 secs
total energy = -12.18337075 Ry
estimated scf accuracy < 0.00000766 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.4 secs
total energy = -12.18337167 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.5 secs
total energy = -12.18337199 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2341 -4.3323 -3.6072 -3.2346
highest occupied level (ev): -3.2346
! total energy = -12.18337203 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03281852 0.06210628 -0.07266795
atom 2 type 2 force = -0.00453346 -0.00751510 0.00097092
atom 3 type 2 force = -0.00329986 -0.00960320 -0.01345747
atom 4 type 2 force = 0.02892850 -0.01044914 -0.07300895
atom 5 type 2 force = 0.01172333 -0.03453884 0.04779642
Total force = 0.143067 Total SCF correction = 0.000116
Entering Dynamics: iteration = 217
time = 0.0315 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4527240805 9.4373932884 9.4989713910
H 11.4347707831 11.4399273609 9.4091891425
H 8.9442978715 9.2203876826 6.8542993565
H 6.9307803065 10.4076583989 10.3223529423
H 10.3710195707 7.0434759345 10.2010124524
kinetic energy (Ekin) = 0.01140917 Ry
temperature = 300.22756135 K
Ekin + Etot (const) = -12.17196287 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6411361457
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.5 secs
total energy = -12.18317993 Ry
estimated scf accuracy < 0.00000731 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.13E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.5 secs
total energy = -12.18318087 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.5 secs
total energy = -12.18318116 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2332 -4.3303 -3.6160 -3.2243
highest occupied level (ev): -3.2243
! total energy = -12.18318121 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03265122 0.06180713 -0.07240282
atom 2 type 2 force = -0.00502727 -0.00778549 0.00052821
atom 3 type 2 force = -0.00321468 -0.00911302 -0.01376162
atom 4 type 2 force = 0.02928561 -0.01063680 -0.07775267
atom 5 type 2 force = 0.01160756 -0.03427182 0.04814236
Total force = 0.145398 Total SCF correction = 0.000107
Entering Dynamics: iteration = 218
time = 0.0316 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4527206717 9.4377228375 9.4976955612
H 11.4363666245 11.4397095988 9.4089758975
H 8.9400347802 9.2104530064 6.8548381572
H 6.9304613367 10.4095026267 10.3188824125
H 10.3741015307 7.0425284271 10.1950933522
kinetic energy (Ekin) = 0.01152370 Ry
temperature = 303.24134529 K
Ekin + Etot (const) = -12.17165751 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6834386882
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.6 secs
total energy = -12.18300274 Ry
estimated scf accuracy < 0.00000719 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.99E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.6 secs
total energy = -12.18300370 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.6 secs
total energy = -12.18300398 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2323 -4.3281 -3.6246 -3.2138
highest occupied level (ev): -3.2138
! total energy = -12.18300402 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03228975 0.06119580 -0.07221728
atom 2 type 2 force = -0.00549826 -0.00803400 0.00008480
atom 3 type 2 force = -0.00309026 -0.00864155 -0.01399535
atom 4 type 2 force = 0.02947739 -0.01075879 -0.08084838
atom 5 type 2 force = 0.01140087 -0.03376147 0.04842241
Total force = 0.146675 Total SCF correction = 0.000098
Entering Dynamics: iteration = 219
time = 0.0318 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4527059105 9.4380739018 9.4963943415
H 11.4379081736 11.4394125055 9.4087634898
H 8.9357411742 9.2004329999 6.8552387616
H 6.9304334396 10.4112406175 10.3146135503
H 10.3772960679 7.0412475442 10.1896523961
kinetic energy (Ekin) = 0.01175237 Ry
temperature = 309.25866322 K
Ekin + Etot (const) = -12.17125166 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.7272762519
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.7 secs
total energy = -12.18283764 Ry
estimated scf accuracy < 0.00000711 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.7 secs
total energy = -12.18283861 Ry
estimated scf accuracy < 0.00000198 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.7 secs
total energy = -12.18283888 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 1.0
total cpu time spent up to now is 10.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2313 -4.3258 -3.6333 -3.2032
highest occupied level (ev): -3.2032
! total energy = -12.18283893 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03173894 0.06027570 -0.07210983
atom 2 type 2 force = -0.00595803 -0.00827090 -0.00035792
atom 3 type 2 force = -0.00292159 -0.00817784 -0.01417472
atom 4 type 2 force = 0.02951109 -0.01081151 -0.08215765
atom 5 type 2 force = 0.01110746 -0.03301545 0.04864881
Total force = 0.146760 Total SCF correction = 0.000075
Entering Dynamics: iteration = 220
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4526799905 9.4384461578 9.4950677694
H 11.4393908904 11.4390337416 9.4085475479
H 8.9314187193 9.1903322417 6.8554993986
H 6.9306969479 10.4128718508 10.3095334276
H 10.3806002850 7.0396406523 10.1846918196
kinetic energy (Ekin) = 0.01209643 Ry
temperature = 318.31261200 K
Ekin + Etot (const) = -12.17074249 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.7720334585
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.31E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.7 secs
total energy = -12.18268279 Ry
estimated scf accuracy < 0.00000746 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.33E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.7 secs
total energy = -12.18268379 Ry
estimated scf accuracy < 0.00000209 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.7 secs
total energy = -12.18268406 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2303 -4.3236 -3.6418 -3.1923
highest occupied level (ev): -3.1923
! total energy = -12.18268411 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03099511 0.05904864 -0.07209947
atom 2 type 2 force = -0.00637188 -0.00846739 -0.00080340
atom 3 type 2 force = -0.00271748 -0.00775221 -0.01425828
atom 4 type 2 force = 0.02936308 -0.01079707 -0.08161191
atom 5 type 2 force = 0.01072139 -0.03203196 0.04879733
Total force = 0.145571 Total SCF correction = 0.000071
Entering Dynamics: iteration = 221
time = 0.0321 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4526431734 9.4388391740 9.4937158487
H 11.4408106887 11.4385713670 9.4083236729
H 8.9270694307 9.1801549348 6.8556192432
H 6.9312504001 10.4143964690 10.3036474330
H 10.3840103698 7.0377174627 10.1802130895
kinetic energy (Ekin) = 0.01255075 Ry
temperature = 330.26772315 K
Ekin + Etot (const) = -12.17013336 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8170572750
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.8 secs
total energy = -12.18253618 Ry
estimated scf accuracy < 0.00000760 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.8 secs
total energy = -12.18253724 Ry
estimated scf accuracy < 0.00000217 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.71E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
total energy = -12.18253750 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2292 -4.3214 -3.6502 -3.1812
highest occupied level (ev): -3.1812
! total energy = -12.18253755 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03005826 0.05752262 -0.07218096
atom 2 type 2 force = -0.00675872 -0.00863960 -0.00124468
atom 3 type 2 force = -0.00247020 -0.00734078 -0.01426963
atom 4 type 2 force = 0.02903976 -0.01071528 -0.07923300
atom 5 type 2 force = 0.01024742 -0.03082696 0.04888563
Total force = 0.143140 Total SCF correction = 0.000074
Entering Dynamics: iteration = 222
time = 0.0322 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4525957884 9.4392524139 9.4923385507
H 11.4421637483 11.4380236812 9.4080875074
H 8.9226957503 9.1699051419 6.8555981831
H 6.9320906037 10.4158152799 10.2969790571
H 10.3875216422 7.0354898741 10.1762170774
kinetic energy (Ekin) = 0.01310352 Ry
temperature = 344.81375489 K
Ekin + Etot (const) = -12.16943403 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8616857184
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.76E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.9 secs
total energy = -12.18239567 Ry
estimated scf accuracy < 0.00000784 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.9 secs
total energy = -12.18239680 Ry
estimated scf accuracy < 0.00000228 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.9 secs
total energy = -12.18239706 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2280 -4.3193 -3.6585 -3.1699
highest occupied level (ev): -3.1699
! total energy = -12.18239710 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02894387 0.05571029 -0.07235309
atom 2 type 2 force = -0.00711933 -0.00878891 -0.00168451
atom 3 type 2 force = -0.00218187 -0.00694952 -0.01421112
atom 4 type 2 force = 0.02855286 -0.01056322 -0.07511795
atom 5 type 2 force = 0.00969222 -0.02940863 0.04892148
Total force = 0.139584 Total SCF correction = 0.000072
Entering Dynamics: iteration = 223
time = 0.0324 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4525382273 9.4396852404 9.4909358149
H 11.4434465085 11.4373892099 9.4078347083
H 8.9183005251 9.1595867262 6.8554367962
H 6.9332127507 10.4171297849 10.2895689335
H 10.3911286197 7.0329718919 10.1727041376
kinetic energy (Ekin) = 0.01373675 Ry
temperature = 361.47696901 K
Ekin + Etot (const) = -12.16866035 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.9052771872
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 10.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.9 secs
total energy = -12.18225913 Ry
estimated scf accuracy < 0.00000839 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.9 secs
total energy = -12.18226031 Ry
estimated scf accuracy < 0.00000242 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.9 secs
total energy = -12.18226057 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2268 -4.3172 -3.6666 -3.1584
highest occupied level (ev): -3.1584
! total energy = -12.18226061 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02764856 0.05362238 -0.07261839
atom 2 type 2 force = -0.00744324 -0.00890550 -0.00212184
atom 3 type 2 force = -0.00186086 -0.00658165 -0.01407117
atom 4 type 2 force = 0.02789976 -0.01034257 -0.06943489
atom 5 type 2 force = 0.00905290 -0.02779265 0.04889965
Total force = 0.135090 Total SCF correction = 0.000098
Entering Dynamics: iteration = 224
time = 0.0325 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4524709456 9.4401369193 9.4895075481
H 11.4446557709 11.4366668016 9.4075609573
H 8.9138869249 9.1492033205 6.8551364644
H 6.9346103922 10.4183421628 10.2814731794
H 10.3948249895 7.0301794729 10.1696740543
kinetic energy (Ekin) = 0.01442776 Ry
temperature = 379.66040397 K
Ekin + Etot (const) = -12.16783286 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.9472381507
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.94E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.0 secs
total energy = -12.18212444 Ry
estimated scf accuracy < 0.00000871 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.0 secs
total energy = -12.18212568 Ry
estimated scf accuracy < 0.00000256 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.0 secs
total energy = -12.18212594 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2256 -4.3151 -3.6747 -3.1468
highest occupied level (ev): -3.1468
! total energy = -12.18212598 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02619825 0.05127011 -0.07296668
atom 2 type 2 force = -0.00774362 -0.00900286 -0.00255754
atom 3 type 2 force = -0.00149435 -0.00622563 -0.01386977
atom 4 type 2 force = 0.02709084 -0.01005576 -0.06240444
atom 5 type 2 force = 0.00834537 -0.02598585 0.04883037
Total force = 0.129918 Total SCF correction = 0.000089
Entering Dynamics: iteration = 225
time = 0.0327 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4523944532 9.4406066238 9.4880536277
H 11.4457885694 11.4358554952 9.4072619520
H 8.9094585690 9.1387584400 6.8546991765
H 6.9362755406 10.4194552457 10.2727612165
H 10.3986037651 7.0271304582 10.1671261435
kinetic energy (Ekin) = 0.01515078 Ry
temperature = 398.68661791 K
Ekin + Etot (const) = -12.16697520 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.9870471532
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.1 secs
total energy = -12.18198957 Ry
estimated scf accuracy < 0.00000846 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.1 secs
total energy = -12.18199098 Ry
estimated scf accuracy < 0.00000277 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.1 secs
total energy = -12.18199123 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2246 -4.3131 -3.6829 -3.1351
highest occupied level (ev): -3.1351
! total energy = -12.18199126 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02459825 0.04866628 -0.07340372
atom 2 type 2 force = -0.00802356 -0.00908653 -0.00298530
atom 3 type 2 force = -0.00107957 -0.00587637 -0.01360888
atom 4 type 2 force = 0.02612917 -0.00970591 -0.05428964
atom 5 type 2 force = 0.00757220 -0.02399747 0.04871498
Total force = 0.124374 Total SCF correction = 0.000096
Entering Dynamics: iteration = 226
time = 0.0328 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4523093125 9.4410934382 9.4865739001
H 11.4468421398 11.4349544644 9.4069334686
H 8.9050195529 9.1282555338 6.8541275086
H 6.9381986998 10.4204724882 10.2635131739
H 10.4024573120 7.0238444820 10.1650592657
kinetic energy (Ekin) = 0.01587897 Ry
temperature = 417.84860656 K
Ekin + Etot (const) = -12.16611229 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.0242735187
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.2 secs
total energy = -12.18185299 Ry
estimated scf accuracy < 0.00000935 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.2 secs
total energy = -12.18185441 Ry
estimated scf accuracy < 0.00000305 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.2 secs
total energy = -12.18185470 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2233 -4.3112 -3.6908 -3.1231
highest occupied level (ev): -3.1231
! total energy = -12.18185473 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02285418 0.04582916 -0.07389451
atom 2 type 2 force = -0.00825398 -0.00912698 -0.00342392
atom 3 type 2 force = -0.00064515 -0.00555275 -0.01326764
atom 4 type 2 force = 0.02502262 -0.00928969 -0.04540356
atom 5 type 2 force = 0.00673069 -0.02185974 0.04854250
Total force = 0.118772 Total SCF correction = 0.000099
Entering Dynamics: iteration = 227
time = 0.0329 pico-seconds
Velocity rescaling: T ( 417.8K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4522291355 9.4415220419 9.4852941070
H 11.4476533553 11.4341008727 9.4066213263
H 8.9012518833 9.1193013053 6.8535121084
H 6.9400753293 10.4212426951 10.2552287212
H 10.4057889889 7.0208443322 10.1637872739
kinetic energy (Ekin) = 0.01195350 Ry
temperature = 314.55126875 K
Ekin + Etot (const) = -12.16990123 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.7468023319
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.52E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.2 secs
total energy = -12.18174022 Ry
estimated scf accuracy < 0.00000767 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.59E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.2 secs
total energy = -12.18174116 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.2 secs
total energy = -12.18174138 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 1.0
total cpu time spent up to now is 11.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2222 -4.3095 -3.6973 -3.1129
highest occupied level (ev): -3.1129
! total energy = -12.18174141 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02123178 0.04320543 -0.07438245
atom 2 type 2 force = -0.00841568 -0.00912685 -0.00379356
atom 3 type 2 force = -0.00025563 -0.00529946 -0.01291299
atom 4 type 2 force = 0.02394594 -0.00887471 -0.03867600
atom 5 type 2 force = 0.00595716 -0.01990441 0.04835277
Total force = 0.114592 Total SCF correction = 0.000070
Entering Dynamics: iteration = 228
time = 0.0331 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4521414938 9.4419658357 9.4839881625
H 11.4483814706 11.4331571584 9.4062717249
H 8.8974816896 9.1102947476 6.8527691995
H 6.9421884114 10.4219252691 10.2465623647
H 10.4091794895 7.0176476376 10.1629927385
kinetic energy (Ekin) = 0.01253818 Ry
temperature = 329.93706757 K
Ekin + Etot (const) = -12.16920323 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.7784634616
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.96E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.3 secs
total energy = -12.18162923 Ry
estimated scf accuracy < 0.00000808 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.3 secs
total energy = -12.18163020 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.3 secs
total energy = -12.18163043 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2212 -4.3080 -3.7038 -3.1028
highest occupied level (ev): -3.1028
! total energy = -12.18163047 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01950307 0.04038252 -0.07492676
atom 2 type 2 force = -0.00854057 -0.00910018 -0.00415875
atom 3 type 2 force = 0.00017061 -0.00505332 -0.01249409
atom 4 type 2 force = 0.02274140 -0.00841017 -0.03147064
atom 5 type 2 force = 0.00513163 -0.01781885 0.04803025
Total force = 0.110494 Total SCF correction = 0.000067
Entering Dynamics: iteration = 229
time = 0.0332 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4520469953 9.4424238271 9.4826558754
H 11.4490252526 11.4321235849 9.4058810581
H 8.8937131804 9.1012382912 6.8519029186
H 6.9445260520 10.4225247975 10.2375852532
H 10.4126206620 7.0142749919 10.1626724749
kinetic energy (Ekin) = 0.01310337 Ry
temperature = 344.80962953 K
Ekin + Etot (const) = -12.16852710 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8077945020
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.4 secs
total energy = -12.18151920 Ry
estimated scf accuracy < 0.00000852 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.4 secs
total energy = -12.18152020 Ry
estimated scf accuracy < 0.00000266 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.4 secs
total energy = -12.18152043 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2201 -4.3064 -3.7102 -3.0926
highest occupied level (ev): -3.0926
! total energy = -12.18152047 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01766729 0.03736643 -0.07553295
atom 2 type 2 force = -0.00862789 -0.00903736 -0.00452702
atom 3 type 2 force = 0.00060994 -0.00482504 -0.01200664
atom 4 type 2 force = 0.02142244 -0.00789180 -0.02398381
atom 5 type 2 force = 0.00426280 -0.01561223 0.04725852
Total force = 0.106535 Total SCF correction = 0.000065
Entering Dynamics: iteration = 230
time = 0.0334 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4519462853 9.4428949558 9.4812970326
H 11.4495838391 11.4310007726 9.4054456895
H 8.8899506941 9.0921341903 6.8509180788
H 6.9470752273 10.4230463987 10.2283713151
H 10.4161039273 7.0107481841 10.1628188625
kinetic energy (Ekin) = 0.01363469 Ry
temperature = 358.79109591 K
Ekin + Etot (const) = -12.16788578 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8347592340
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.4 secs
total energy = -12.18140881 Ry
estimated scf accuracy < 0.00000892 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.4 secs
total energy = -12.18140983 Ry
estimated scf accuracy < 0.00000279 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.5 secs
total energy = -12.18141007 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2190 -4.3049 -3.7165 -3.0825
highest occupied level (ev): -3.0825
! total energy = -12.18141011 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01573340 0.03418318 -0.07617101
atom 2 type 2 force = -0.00868390 -0.00895060 -0.00489421
atom 3 type 2 force = 0.00107677 -0.00460487 -0.01147232
atom 4 type 2 force = 0.01998914 -0.00732372 -0.01641508
atom 5 type 2 force = 0.00335139 -0.01330399 0.04588875
Total force = 0.102802 Total SCF correction = 0.000066
Entering Dynamics: iteration = 231
time = 0.0335 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4518400438 9.4433781025 9.4799114096
H 11.4500566769 11.4297895781 9.4049619934
H 8.8861988403 9.0829846188 6.8498199562
H 6.9498217840 10.4234956824 10.2189952873
H 10.4196202857 7.0070900070 10.1634183758
kinetic energy (Ekin) = 0.01412019 Ry
temperature = 371.56694351 K
Ekin + Etot (const) = -12.16728992 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8594821912
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.5 secs
total energy = -12.18129657 Ry
estimated scf accuracy < 0.00000828 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.5 secs
total energy = -12.18129786 Ry
estimated scf accuracy < 0.00000292 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.5 secs
total energy = -12.18129809 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2180 -4.3035 -3.7228 -3.0725
highest occupied level (ev): -3.0725
! total energy = -12.18129812 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01372473 0.03084264 -0.07683591
atom 2 type 2 force = -0.00870160 -0.00883419 -0.00526389
atom 3 type 2 force = 0.00156477 -0.00439207 -0.01088556
atom 4 type 2 force = 0.01845155 -0.00671197 -0.00893994
atom 5 type 2 force = 0.00241000 -0.01090441 0.04377991
Total force = 0.099358 Total SCF correction = 0.000093
Entering Dynamics: iteration = 232
time = 0.0337 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4517289769 9.4438720929 9.4784987728
H 11.4504435914 11.4284911509 9.4044263193
H 8.8824624377 9.0737916781 6.8486143448
H 6.9527505395 10.4238786891 10.2095309826
H 10.4231604415 7.0033241549 10.1644501912
kinetic energy (Ekin) = 0.01455020 Ry
temperature = 382.88254087 K
Ekin + Etot (const) = -12.16674792 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.8822089263
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.6 secs
total energy = -12.18118172 Ry
estimated scf accuracy < 0.00000876 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.6 secs
total energy = -12.18118301 Ry
estimated scf accuracy < 0.00000308 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.86E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.6 secs
total energy = -12.18118326 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2169 -4.3021 -3.7289 -3.0626
highest occupied level (ev): -3.0626
! total energy = -12.18118329 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01163867 0.02737530 -0.07753722
atom 2 type 2 force = -0.00868452 -0.00868637 -0.00563351
atom 3 type 2 force = 0.00206295 -0.00418935 -0.01024693
atom 4 type 2 force = 0.01682470 -0.00605597 -0.00171408
atom 5 type 2 force = 0.00143555 -0.00844361 0.04080804
Total force = 0.096269 Total SCF correction = 0.000091
Entering Dynamics: iteration = 233
time = 0.0338 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4516138182 9.4443757078 9.4770588755
H 11.4507447510 11.4271069507 9.4038350176
H 8.8787464055 9.0645573700 6.8473075508
H 6.9558454295 10.4242018964 10.2000497524
H 10.4267147725 6.9994749270 10.1658849629
kinetic energy (Ekin) = 0.01491730 Ry
temperature = 392.54249876 K
Ekin + Etot (const) = -12.16626599 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.9032968798
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.7 secs
total energy = -12.18106288 Ry
estimated scf accuracy < 0.00000934 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.7 secs
total energy = -12.18106409 Ry
estimated scf accuracy < 0.00000315 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.7 secs
total energy = -12.18106435 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2158 -4.3007 -3.7349 -3.0527
highest occupied level (ev): -3.0527
! total energy = -12.18106438 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00949893 0.02379946 -0.07826228
atom 2 type 2 force = -0.00863253 -0.00850466 -0.00600339
atom 3 type 2 force = 0.00256701 -0.00399600 -0.00955978
atom 4 type 2 force = 0.01511905 -0.00536082 0.00513676
atom 5 type 2 force = 0.00044540 -0.00593798 0.03683518
Total force = 0.093565 Total SCF correction = 0.000077
Entering Dynamics: iteration = 234
time = 0.0340 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514953198 9.4448876901 9.4755914629
H 11.4509606693 11.4256387718 9.4031844357
H 8.8750557211 9.0552836035 6.8459063593
H 6.9590896116 10.4244721687 10.1906192448
H 10.4302735017 6.9955670648 10.1676834614
kinetic energy (Ekin) = 0.01521602 Ry
temperature = 400.40319496 K
Ekin + Etot (const) = -12.16584836 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.9232051059
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.7 secs
total energy = -12.18093862 Ry
estimated scf accuracy < 0.00000946 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.18E-07, avg # of iterations = 1.0
total cpu time spent up to now is 11.7 secs
total energy = -12.18093985 Ry
estimated scf accuracy < 0.00000321 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.7 secs
total energy = -12.18094010 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2148 -4.2994 -3.7408 -3.0431
highest occupied level (ev): -3.0431
! total energy = -12.18094013 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00732001 0.02012938 -0.07900427
atom 2 type 2 force = -0.00854308 -0.00829342 -0.00637431
atom 3 type 2 force = 0.00308030 -0.00380658 -0.00882926
atom 4 type 2 force = 0.01334125 -0.00463303 0.01152731
atom 5 type 2 force = -0.00055846 -0.00339635 0.03173318
Total force = 0.091301 Total SCF correction = 0.000077
Entering Dynamics: iteration = 235
time = 0.0341 pico-seconds
Velocity rescaling: T ( 400.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4513901754 9.4453379336 9.4742935101
H 11.4510632077 11.4242860389 9.4025583563
H 8.8718915206 9.0472187430 6.8446063189
H 6.9620294781 10.4246603650 10.1825701244
H 10.4333483849 6.9921509242 10.1695535697
kinetic energy (Ekin) = 0.01158110 Ry
temperature = 304.75171626 K
Ekin + Etot (const) = -12.16935904 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.6826740394
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.8 secs
total energy = -12.18083137 Ry
estimated scf accuracy < 0.00000786 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.8 secs
total energy = -12.18083215 Ry
estimated scf accuracy < 0.00000248 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.8 secs
total energy = -12.18083235 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 11.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2139 -4.2984 -3.7458 -3.0349
highest occupied level (ev): -3.0349
! total energy = -12.18083239 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00540305 0.01688255 -0.07966774
atom 2 type 2 force = -0.00843156 -0.00807791 -0.00669283
atom 3 type 2 force = 0.00352255 -0.00365055 -0.00815527
atom 4 type 2 force = 0.01174877 -0.00397341 0.01583427
atom 5 type 2 force = -0.00143671 -0.00118067 0.02568817
Total force = 0.089456 Total SCF correction = 0.000059
Entering Dynamics: iteration = 236
time = 0.0343 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4512831313 9.4457941126 9.4729675478
H 11.4510824892 11.4228535413 9.4018661889
H 8.8687621032 9.0391178353 6.8432257499
H 6.9650853571 10.4248093261 10.1746773585
H 10.4364090815 6.9887231251 10.1716773343
kinetic energy (Ekin) = 0.01172206 Ry
temperature = 308.46110193 K
Ekin + Etot (const) = -12.16911033 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.7021629317
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.74E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.9 secs
total energy = -12.18072343 Ry
estimated scf accuracy < 0.00000789 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 11.9 secs
total energy = -12.18072420 Ry
estimated scf accuracy < 0.00000250 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2133 -4.2974 -3.7510 -3.0270
highest occupied level (ev): -3.0270
! total energy = -12.18072441 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00350697 0.01359311 -0.08034437
atom 2 type 2 force = -0.00827627 -0.00784315 -0.00700759
atom 3 type 2 force = 0.00397341 -0.00350425 -0.00744744
atom 4 type 2 force = 0.01010847 -0.00330146 0.01978725
atom 5 type 2 force = -0.00229864 0.00105574 0.01841054
Total force = 0.088119 Total SCF correction = 0.000226
Entering Dynamics: iteration = 237
time = 0.0344 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4511748542 9.4462550706 9.4716133382
H 11.4510200472 11.4213435969 9.4011048255
H 8.8656719211 9.0309823252 6.8417716416
H 6.9682410515 10.4249256871 10.1669799806
H 10.4394470803 6.9853057509 10.1739828926
kinetic energy (Ekin) = 0.01181290 Ry
temperature = 310.85151236 K
Ekin + Etot (const) = -12.16891151 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.7227119946
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.0 secs
total energy = -12.18061315 Ry
estimated scf accuracy < 0.00000826 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 12.0 secs
total energy = -12.18061388 Ry
estimated scf accuracy < 0.00000258 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.0 secs
total energy = -12.18061411 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2122 -4.2964 -3.7556 -3.0192
highest occupied level (ev): -3.0192
! total energy = -12.18061414 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00155746 0.01023057 -0.08100031
atom 2 type 2 force = -0.00810316 -0.00755781 -0.00733906
atom 3 type 2 force = 0.00440850 -0.00332933 -0.00671932
atom 4 type 2 force = 0.00843290 -0.00259791 0.02334762
atom 5 type 2 force = -0.00318078 0.00325447 0.00990206
Total force = 0.087534 Total SCF correction = 0.000061
Entering Dynamics: iteration = 238
time = 0.0345 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4510660296 9.4467196255 9.4702306506
H 11.4508775910 11.4197590234 9.4002709930
H 8.8626252704 9.0228139398 6.8402511838
H 6.9714800162 10.4250163953 10.1595131473
H 10.4424536708 6.9819205127 10.1763862282
kinetic energy (Ekin) = 0.01185036 Ry
temperature = 311.83733557 K
Ekin + Etot (const) = -12.16876378 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.7449139828
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.67E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.0 secs
total energy = -12.18049825 Ry
estimated scf accuracy < 0.00000783 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.79E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.0 secs
total energy = -12.18049899 Ry
estimated scf accuracy < 0.00000249 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2117 -4.2956 -3.7607 -3.0118
highest occupied level (ev): -3.0118
! total energy = -12.18049920 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00032337 0.00689111 -0.08169019
atom 2 type 2 force = -0.00787994 -0.00726113 -0.00765464
atom 3 type 2 force = 0.00484866 -0.00317927 -0.00595861
atom 4 type 2 force = 0.00672871 -0.00189583 0.02653115
atom 5 type 2 force = -0.00402080 0.00544512 0.00018547
Total force = 0.088102 Total SCF correction = 0.000224
Entering Dynamics: iteration = 239
time = 0.0347 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4509573187 9.4471866032 9.4688192424
H 11.4506573248 11.4181027503 9.3993615753
H 8.8596264976 9.0146141609 6.8386718880
H 6.9747854230 10.4250883832 10.1523082943
H 10.4454205580 6.9785890420 10.1787913952
kinetic energy (Ekin) = 0.01183289 Ry
temperature = 311.37765860 K
Ekin + Etot (const) = -12.16866631 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.7693632010
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.93E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.1 secs
total energy = -12.18037630 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 12.1 secs
total energy = -12.18037700 Ry
estimated scf accuracy < 0.00000253 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
total energy = -12.18037721 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2108 -4.2949 -3.7652 -3.0043
highest occupied level (ev): -3.0043
! total energy = -12.18037724 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00223111 0.00351332 -0.08236720
atom 2 type 2 force = -0.00764094 -0.00691560 -0.00798426
atom 3 type 2 force = 0.00526711 -0.00299298 -0.00518500
atom 4 type 2 force = 0.00501012 -0.00116970 0.02931992
atom 5 type 2 force = -0.00486740 0.00756495 -0.01061592
Total force = 0.090083 Total SCF correction = 0.000059
Entering Dynamics: iteration = 240
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4508493922 9.4476548161 9.4673788757
H 11.4503616085 11.4163781896 9.3983733174
H 8.8566797345 9.0063848281 6.8370413934
H 6.9781403021 10.4251488210 10.1453929590
H 10.4483393824 6.9753322709 10.1810917360
kinetic energy (Ekin) = 0.01176149 Ry
temperature = 309.49867541 K
Ekin + Etot (const) = -12.16861576 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.7966293156
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.2 secs
total energy = -12.18024480 Ry
estimated scf accuracy < 0.00000772 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.65E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.2 secs
total energy = -12.18024550 Ry
estimated scf accuracy < 0.00000240 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2104 -4.2943 -3.7702 -2.9973
highest occupied level (ev): -2.9973
! total energy = -12.18024570 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00399301 0.00017012 -0.08303834
atom 2 type 2 force = -0.00734794 -0.00655156 -0.00830700
atom 3 type 2 force = 0.00569487 -0.00279150 -0.00440299
atom 4 type 2 force = 0.00329887 -0.00046374 0.03173453
atom 5 type 2 force = -0.00563882 0.00963668 -0.02235011
Total force = 0.093698 Total SCF correction = 0.000197
Entering Dynamics: iteration = 241
time = 0.0350 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4507428695 9.4481230888 9.4659093145
H 11.4499933355 11.4145889359 9.3973030327
H 8.8537892051 8.9981279307 6.8353674216
H 6.9815277556 10.4252046797 10.1387909844
H 10.4512025267 6.9721706566 10.1831713820
kinetic energy (Ekin) = 0.01164069 Ry
temperature = 306.32001865 K
Ekin + Etot (const) = -12.16860500 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.8272286314
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.3 secs
total energy = -12.18010122 Ry
estimated scf accuracy < 0.00000772 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.65E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.3 secs
total energy = -12.18010188 Ry
estimated scf accuracy < 0.00000238 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2099 -4.2939 -3.7749 -2.9903
highest occupied level (ev): -2.9903
! total energy = -12.18010208 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00578162 -0.00312052 -0.08375522
atom 2 type 2 force = -0.00703969 -0.00615853 -0.00862489
atom 3 type 2 force = 0.00609117 -0.00259446 -0.00360102
atom 4 type 2 force = 0.00157332 0.00025642 0.03378534
atom 5 type 2 force = -0.00640642 0.01161709 -0.03472264
Total force = 0.099007 Total SCF correction = 0.000201
Entering Dynamics: iteration = 242
time = 0.0351 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4506383796 9.4485902643 9.4644103067
H 11.4495555495 11.4127388701 9.3961475820
H 8.8509588226 8.9898454146 6.8336578918
H 6.9849307447 10.4252630704 10.1325226211
H 10.4540024112 6.9691237546 10.1849081615
kinetic energy (Ekin) = 0.01147989 Ry
temperature = 302.08848286 K
Ekin + Etot (const) = -12.16862219 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.8615940688
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.97E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.3 secs
total energy = -12.17994309 Ry
estimated scf accuracy < 0.00000739 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.24E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.3 secs
total energy = -12.17994372 Ry
estimated scf accuracy < 0.00000229 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2096 -4.2937 -3.7796 -2.9834
highest occupied level (ev): -2.9834
! total energy = -12.17994391 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00750870 -0.00634703 -0.08449132
atom 2 type 2 force = -0.00670264 -0.00573516 -0.00893869
atom 3 type 2 force = 0.00646370 -0.00238430 -0.00279589
atom 4 type 2 force = -0.00013822 0.00097155 0.03547940
atom 5 type 2 force = -0.00713154 0.01349495 -0.04741082
Total force = 0.105778 Total SCF correction = 0.000190
Entering Dynamics: iteration = 243
time = 0.0353 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4505365295 9.4490552084 9.4628815936
H 11.4490515787 11.4108321728 9.3949038667
H 8.8481922655 8.9815393549 6.8319207542
H 6.9883323690 10.4253310545 10.1266045969
H 10.4567318758 6.9662101076 10.1861767857
kinetic energy (Ekin) = 0.01129392 Ry
temperature = 297.19470141 K
Ekin + Etot (const) = -12.16865000 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.9000457726
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.4 secs
total energy = -12.17976808 Ry
estimated scf accuracy < 0.00000700 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.75E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.4 secs
total energy = -12.17976869 Ry
estimated scf accuracy < 0.00000219 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.73E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2093 -4.2938 -3.7843 -2.9766
highest occupied level (ev): -2.9766
! total energy = -12.17976887 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00916003 -0.00949164 -0.08525282
atom 2 type 2 force = -0.00633837 -0.00528449 -0.00924744
atom 3 type 2 force = 0.00681309 -0.00215465 -0.00199161
atom 4 type 2 force = -0.00182738 0.00167563 0.03682888
atom 5 type 2 force = -0.00780737 0.01525515 -0.06001387
Total force = 0.113616 Total SCF correction = 0.000175
Entering Dynamics: iteration = 244
time = 0.0354 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4504378999 9.4495168155 9.4613229074
H 11.4484850200 11.4088732943 9.3935688383
H 8.8454929838 8.9732120192 6.8301639505
H 6.9917159488 10.4254155845 10.1210502373
H 10.4593842470 6.9634470967 10.1868528067
kinetic energy (Ekin) = 0.01110312 Ry
temperature = 292.17409762 K
Ekin + Etot (const) = -12.16866574 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.9427646793
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.5 secs
total energy = -12.17957406 Ry
estimated scf accuracy < 0.00000659 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.24E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.5 secs
total energy = -12.17957466 Ry
estimated scf accuracy < 0.00000208 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.59E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2092 -4.2942 -3.7891 -2.9698
highest occupied level (ev): -2.9698
! total energy = -12.17957482 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01074412 -0.01254764 -0.08605598
atom 2 type 2 force = -0.00594478 -0.00480610 -0.00955248
atom 3 type 2 force = 0.00714217 -0.00189782 -0.00119859
atom 4 type 2 force = -0.00350553 0.00236592 0.03785815
atom 5 type 2 force = -0.00843598 0.01688563 -0.07207754
Total force = 0.122012 Total SCF correction = 0.000143
Entering Dynamics: iteration = 245
time = 0.0356 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4503430477 9.4499740110 9.4597339658
H 11.4478597601 11.4068669581 9.3921394844
H 8.8428642269 8.9648659435 6.8283953115
H 6.9950649136 10.4255234767 10.1158697057
H 10.4619533176 6.9608508218 10.1868171024
kinetic energy (Ekin) = 0.01093261 Ry
temperature = 287.68719134 K
Ekin + Etot (const) = -12.16864220 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.9897715456
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.6 secs
total energy = -12.17935922 Ry
estimated scf accuracy < 0.00000617 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.71E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.6 secs
total energy = -12.17935982 Ry
estimated scf accuracy < 0.00000196 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.45E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2093 -4.2948 -3.7939 -2.9631
highest occupied level (ev): -2.9631
! total energy = -12.17935995 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01221596 -0.01547007 -0.08689329
atom 2 type 2 force = -0.00553274 -0.00430693 -0.00984498
atom 3 type 2 force = 0.00743406 -0.00162239 -0.00040335
atom 4 type 2 force = -0.00512151 0.00303828 0.03853413
atom 5 type 2 force = -0.00899578 0.01836111 -0.08312649
Total force = 0.130352 Total SCF correction = 0.000116
Entering Dynamics: iteration = 246
time = 0.0357 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4502524904 9.4504257677 9.4581144743
H 11.4471798674 11.4048180934 9.3906129168
H 8.8403088773 8.9565038477 6.8266226897
H 6.9983633064 10.4256613702 10.1110696769
H 10.4644335599 6.9584358526 10.1859605707
kinetic energy (Ekin) = 0.01081095 Ry
temperature = 284.48553567 K
Ekin + Etot (const) = -12.16854900 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.0409141235
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.6 secs
total energy = -12.17912208 Ry
estimated scf accuracy < 0.00000580 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.6 secs
total energy = -12.17912265 Ry
estimated scf accuracy < 0.00000187 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2095 -4.2957 -3.7987 -2.9563
highest occupied level (ev): -2.9563
! total energy = -12.17912277 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01357211 -0.01826218 -0.08774399
atom 2 type 2 force = -0.00510017 -0.00377872 -0.01013106
atom 3 type 2 force = 0.00769732 -0.00132015 0.00036290
atom 4 type 2 force = -0.00668077 0.00367499 0.03886922
atom 5 type 2 force = -0.00948850 0.01968606 -0.09269280
Total force = 0.138055 Total SCF correction = 0.000092
Entering Dynamics: iteration = 247
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4501667048 9.4508711037 9.4564641339
H 11.4464496135 11.4027319160 9.3889863108
H 8.8378295343 8.9481287161 6.8248536513
H 7.0015957303 10.4258355521 10.1066534599
H 10.4668201087 6.9562152723 10.1841887497
kinetic energy (Ekin) = 0.01076761 Ry
temperature = 283.34506274 K
Ekin + Etot (const) = -12.16835517 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.0958646914
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.7 secs
total energy = -12.17886150 Ry
estimated scf accuracy < 0.00000561 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.01E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.7 secs
total energy = -12.17886208 Ry
estimated scf accuracy < 0.00000179 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.23E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2099 -4.2969 -3.8036 -2.9494
highest occupied level (ev): -2.9494
! total energy = -12.17886220 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01482613 -0.02091415 -0.08868023
atom 2 type 2 force = -0.00465014 -0.00324016 -0.01040545
atom 3 type 2 force = 0.00793147 -0.00097588 0.00113239
atom 4 type 2 force = -0.00818946 0.00428680 0.03886774
atom 5 type 2 force = -0.00991800 0.02084338 -0.10032415
Total force = 0.144640 Total SCF correction = 0.000074
Entering Dynamics: iteration = 248
time = 0.0360 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500861317 9.4513090867 9.4547826155
H 11.4456734420 11.4006137438 9.3872569568
H 8.8354285102 8.9397439483 6.8230957946
H 7.0047472880 10.4260520638 10.1026210400
H 10.4691087227 6.9542005086 10.1814262841
kinetic energy (Ekin) = 0.01082953 Ry
temperature = 284.97452561 K
Ekin + Etot (const) = -12.16803267 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.1541294559
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.8 secs
total energy = -12.17857688 Ry
estimated scf accuracy < 0.00000546 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.82E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.8 secs
total energy = -12.17857747 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2106 -4.2985 -3.8087 -2.9425
highest occupied level (ev): -2.9425
! total energy = -12.17857759 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01593928 -0.02341974 -0.08962542
atom 2 type 2 force = -0.00417738 -0.00267580 -0.01067801
atom 3 type 2 force = 0.00813570 -0.00059721 0.00185966
atom 4 type 2 force = -0.00962805 0.00485998 0.03850868
atom 5 type 2 force = -0.01026955 0.02183277 -0.10567387
Total force = 0.149640 Total SCF correction = 0.000072
Entering Dynamics: iteration = 249
time = 0.0361 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500111625 9.4517388359 9.4530695866
H 11.4448560212 11.3984691496 9.3854221635
H 8.8331078215 8.9313532833 6.8213563011
H 7.0078037742 10.4263165651 10.0989688716
H 10.4712959307 6.9524013313 10.1776203484
kinetic energy (Ekin) = 0.01101788 Ry
temperature = 289.93089076 K
Ekin + Etot (const) = -12.16755971 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.2150704515
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.9 secs
total energy = -12.17826800 Ry
estimated scf accuracy < 0.00000545 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
total energy = -12.17826863 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2114 -4.3004 -3.8139 -2.9353
highest occupied level (ev): -2.9353
! total energy = -12.17826875 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01692214 -0.02576052 -0.09061456
atom 2 type 2 force = -0.00368748 -0.00209341 -0.01094131
atom 3 type 2 force = 0.00830577 -0.00018422 0.00255511
atom 4 type 2 force = -0.01099347 0.00539429 0.03777402
atom 5 type 2 force = -0.01054696 0.02264386 -0.10846337
Total force = 0.152772 Total SCF correction = 0.000082
Entering Dynamics: iteration = 250
time = 0.0363 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4499421427 9.4521595282 9.4513246997
H 11.4440021887 11.3963038841 9.3834793308
H 8.8308691477 8.9229607993 6.8196420378
H 7.0107517060 10.4266343320 10.0956897006
H 10.4733789933 6.9508257494 10.1727433978
kinetic energy (Ekin) = 0.01134502 Ry
temperature = 298.53960910 K
Ekin + Etot (const) = -12.16692373 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.2779390271
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 12.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.9 secs
total energy = -12.17793517 Ry
estimated scf accuracy < 0.00000554 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.93E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
total energy = -12.17793583 Ry
estimated scf accuracy < 0.00000176 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2123 -4.3027 -3.8192 -2.9281
highest occupied level (ev): -2.9281
! total energy = -12.17793596 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01776166 -0.02792564 -0.09164211
atom 2 type 2 force = -0.00318259 -0.00149490 -0.01119138
atom 3 type 2 force = 0.00844260 0.00026404 0.00321787
atom 4 type 2 force = -0.01227618 0.00588549 0.03663719
atom 5 type 2 force = -0.01074548 0.02327101 -0.10855649
Total force = 0.153890 Total SCF correction = 0.000101
Entering Dynamics: iteration = 251
time = 0.0364 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4498793676 9.4525704025 9.4495475933
H 11.4431169298 11.3941238573 9.3814259896
H 8.8287138398 8.9145709226 6.8179595493
H 7.0135784174 10.4270102149 10.0927723012
H 10.4753559504 6.9494799555 10.1667945129
kinetic energy (Ekin) = 0.01181220 Ry
temperature = 310.83307705 K
Ekin + Etot (const) = -12.16612377 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.3419187183
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.0 secs
total energy = -12.17757909 Ry
estimated scf accuracy < 0.00000581 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.0 secs
total energy = -12.17757981 Ry
estimated scf accuracy < 0.00000182 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2135 -4.3052 -3.8247 -2.9206
highest occupied level (ev): -2.9206
! total energy = -12.17757996 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01846750 -0.02991825 -0.09270848
atom 2 type 2 force = -0.00266477 -0.00088140 -0.01143260
atom 3 type 2 force = 0.00854157 0.00074584 0.00384029
atom 4 type 2 force = -0.01347337 0.00633300 0.03507143
atom 5 type 2 force = -0.01087093 0.02372080 -0.10593159
Total force = 0.153009 Total SCF correction = 0.000121
Entering Dynamics: iteration = 252
time = 0.0366 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4498230853 9.4529707581 9.4477378925
H 11.4422053578 11.3919351272 9.3792597579
H 8.8266428750 8.9061884106 6.8163149814
H 7.0162720869 10.4274486326 10.0902012124
H 10.4772255631 6.9483683913 10.1597996131
kinetic energy (Ekin) = 0.01240847 Ry
temperature = 326.52379625 K
Ekin + Etot (const) = -12.16517149 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4061741931
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.1 secs
total energy = -12.17720095 Ry
estimated scf accuracy < 0.00000632 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.90E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.1 secs
total energy = -12.17720172 Ry
estimated scf accuracy < 0.00000190 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2149 -4.3081 -3.8304 -2.9130
highest occupied level (ev): -2.9130
! total energy = -12.17720189 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01903246 -0.03172746 -0.09380932
atom 2 type 2 force = -0.00213652 -0.00025618 -0.01166698
atom 3 type 2 force = 0.00860239 0.00125881 0.00441463
atom 4 type 2 force = -0.01457613 0.00673304 0.03305012
atom 5 type 2 force = -0.01092220 0.02399179 -0.10070954
Total force = 0.150307 Total SCF correction = 0.000140
Entering Dynamics: iteration = 253
time = 0.0367 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497734944 9.4533599591 9.4458952105
H 11.4412726889 11.3897438674 9.3769783213
H 8.8246568540 8.8978183286 6.8147140055
H 7.0188218253 10.4279535353 10.0879564751
H 10.4789873252 6.9474937326 10.1518102631
kinetic energy (Ekin) = 0.01311128 Ry
temperature = 345.01799509 K
Ekin + Etot (const) = -12.16409061 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4699020778
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.2 secs
total energy = -12.17680228 Ry
estimated scf accuracy < 0.00000683 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.54E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.2 secs
total energy = -12.17680312 Ry
estimated scf accuracy < 0.00000201 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2164 -4.3112 -3.8362 -2.9052
highest occupied level (ev): -2.9052
! total energy = -12.17680332 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01944784 -0.03336460 -0.09492856
atom 2 type 2 force = -0.00160136 0.00037791 -0.01188250
atom 3 type 2 force = 0.00862920 0.00179876 0.00495690
atom 4 type 2 force = -0.01557390 0.00708993 0.03053028
atom 5 type 2 force = -0.01090177 0.02409800 -0.09316638
Total force = 0.146128 Total SCF correction = 0.000171
Entering Dynamics: iteration = 254
time = 0.0369 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497307409 9.4537374297 9.4440191535
H 11.4403242075 11.3875563393 9.3745795516
H 8.8227560414 8.8894660084 6.8131619762
H 7.0212177801 10.4285284471 10.0860132070
H 10.4806414385 6.9468570281 10.1429009474
kinetic energy (Ekin) = 0.01388860 Ry
temperature = 365.47274378 K
Ekin + Etot (const) = -12.16291472 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5323792056
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.2 secs
total energy = -12.17638495 Ry
estimated scf accuracy < 0.00000746 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.33E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.2 secs
total energy = -12.17638588 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2180 -4.3146 -3.8421 -2.8972
highest occupied level (ev): -2.8972
! total energy = -12.17638612 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01971328 -0.03482110 -0.09601044
atom 2 type 2 force = -0.00105798 0.00102508 -0.01210138
atom 3 type 2 force = 0.00860454 0.00236495 0.00542810
atom 4 type 2 force = -0.01645983 0.00739106 0.02748706
atom 5 type 2 force = -0.01080001 0.02404001 -0.08364438
Total force = 0.140886 Total SCF correction = 0.000208
Entering Dynamics: iteration = 255
time = 0.0370 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496949182 9.4541026580 9.4421093414
H 11.4393652790 11.3853789333 9.3720612877
H 8.8209401939 8.8811370408 6.8116635463
H 7.0234512034 10.4291763414 10.0843413583
H 10.4821889077 6.9464577051 10.1331656905
kinetic energy (Ekin) = 0.01470221 Ry
temperature = 386.88244759 K
Ekin + Etot (const) = -12.16168391 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5930038227
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.3 secs
total energy = -12.17595110 Ry
estimated scf accuracy < 0.00000812 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 13.3 secs
total energy = -12.17595210 Ry
estimated scf accuracy < 0.00000231 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.3 secs
total energy = -12.17595235 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2201 -4.3184 -3.8484 -2.8895
highest occupied level (ev): -2.8895
! total energy = -12.17595240 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01982394 -0.03605665 -0.09714786
atom 2 type 2 force = -0.00050012 0.00166771 -0.01230713
atom 3 type 2 force = 0.00857840 0.00292633 0.00590833
atom 4 type 2 force = -0.01726151 0.00763099 0.02391427
atom 5 type 2 force = -0.01064071 0.02383163 -0.07257975
Total force = 0.135201 Total SCF correction = 0.000077
Entering Dynamics: iteration = 256
time = 0.0372 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496660652 9.4544552096 9.4401653741
H 11.4384014122 11.3832179949 9.3694214977
H 8.8192090533 8.8728369690 6.8102234579
H 7.0255141790 10.4298995875 10.0829056495
H 10.4836313058 6.9462937061 10.1227137493
kinetic energy (Ekin) = 0.01551165 Ry
temperature = 408.18260028 K
Ekin + Etot (const) = -12.16044075 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.6513262915
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.4 secs
total energy = -12.17550302 Ry
estimated scf accuracy < 0.00000819 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 13.4 secs
total energy = -12.17550412 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.4 secs
total energy = -12.17550437 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2219 -4.3221 -3.8546 -2.8812
highest occupied level (ev): -2.8812
! total energy = -12.17550442 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01981068 -0.03716042 -0.09827550
atom 2 type 2 force = 0.00004479 0.00232150 -0.01250088
atom 3 type 2 force = 0.00850585 0.00353206 0.00630639
atom 4 type 2 force = -0.01794189 0.00783511 0.01979357
atom 5 type 2 force = -0.01041943 0.02347176 -0.06039592
Total force = 0.129615 Total SCF correction = 0.000075
Entering Dynamics: iteration = 257
time = 0.0373 pico-seconds
Velocity rescaling: T ( 408.2K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4496482944 9.4547443876 9.4384642573
H 11.4375755304 11.3813883436 9.3670349636
H 8.8178089349 8.8657561854 6.8090511406
H 7.0271056042 10.4305969944 10.0818702652
H 10.4847649893 6.9463848800 10.1131569128
kinetic energy (Ekin) = 0.01200874 Ry
temperature = 316.00500795 K
Ekin + Etot (const) = -12.16349568 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.3246532052
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.65E-08, avg # of iterations = 3.0
total cpu time spent up to now is 13.5 secs
total energy = -12.17511009 Ry
estimated scf accuracy < 0.00000676 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.45E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.5 secs
total energy = -12.17511100 Ry
estimated scf accuracy < 0.00000180 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2235 -4.3253 -3.8597 -2.8738
highest occupied level (ev): -2.8738
! total energy = -12.17511124 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01968721 -0.03797289 -0.09923801
atom 2 type 2 force = 0.00050314 0.00288667 -0.01265327
atom 3 type 2 force = 0.00839468 0.00409364 0.00658675
atom 4 type 2 force = -0.01840705 0.00796811 0.01482062
atom 5 type 2 force = -0.01017799 0.02302447 -0.05058020
Total force = 0.125662 Total SCF correction = 0.000198
Entering Dynamics: iteration = 258
time = 0.0374 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496374453 9.4550202152 9.4367282505
H 11.4367546168 11.3795871965 9.3645234856
H 8.8164917094 8.8587158242 6.8079438637
H 7.0285152700 10.4313730819 10.0809812262
H 10.4857981709 6.9467034076 10.1031006252
kinetic energy (Ekin) = 0.01262202 Ry
temperature = 332.14333069 K
Ekin + Etot (const) = -12.16248922 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.3783037932
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.5 secs
total energy = -12.17470943 Ry
estimated scf accuracy < 0.00000719 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.99E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.5 secs
total energy = -12.17471034 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.5 secs
total energy = -12.17471058 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2254 -4.3288 -3.8653 -2.8670
highest occupied level (ev): -2.8670
! total energy = -12.17471063 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01939811 -0.03854216 -0.10015541
atom 2 type 2 force = 0.00097028 0.00343646 -0.01281116
atom 3 type 2 force = 0.00829802 0.00460124 0.00684571
atom 4 type 2 force = -0.01879078 0.00804324 0.00930089
atom 5 type 2 force = -0.00987563 0.02246121 -0.04024064
Total force = 0.122198 Total SCF correction = 0.000088
Entering Dynamics: iteration = 259
time = 0.0376 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496334162 9.4552824922 9.4349570311
H 11.4359432842 11.3778199825 9.3618855045
H 8.8152564222 8.8517208977 6.8069041844
H 7.0297393875 10.4322285920 10.0801840283
H 10.4867338363 6.9472437270 10.0926469838
kinetic energy (Ekin) = 0.01318247 Ry
temperature = 346.89134143 K
Ekin + Etot (const) = -12.16152815 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4304521797
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.6 secs
total energy = -12.17430193 Ry
estimated scf accuracy < 0.00000707 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.6 secs
total energy = -12.17430292 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.6 secs
total energy = -12.17430315 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2272 -4.3323 -3.8707 -2.8597
highest occupied level (ev): -2.8597
! total energy = -12.17430320 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01900703 -0.03899080 -0.10104957
atom 2 type 2 force = 0.00142279 0.00398794 -0.01295759
atom 3 type 2 force = 0.00815581 0.00514813 0.00703411
atom 4 type 2 force = -0.01905684 0.00808086 0.00327546
atom 5 type 2 force = -0.00952880 0.02177386 -0.02964873
Total force = 0.119599 Total SCF correction = 0.000087
Entering Dynamics: iteration = 260
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496360695 9.4555310608 9.4331502849
H 11.4351460009 11.3760921473 9.3591195745
H 8.8141016690 8.8447768061 6.8059339629
H 7.0307753293 10.4331638960 10.0794191738
H 10.4875754101 6.9479990511 10.0819005779
kinetic energy (Ekin) = 0.01367128 Ry
temperature = 359.75400803 K
Ekin + Etot (const) = -12.16063192 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4811534787
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.7 secs
total energy = -12.17388816 Ry
estimated scf accuracy < 0.00000738 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.22E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.7 secs
total energy = -12.17388918 Ry
estimated scf accuracy < 0.00000209 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.7 secs
total energy = -12.17388943 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2290 -4.3358 -3.8761 -2.8525
highest occupied level (ev): -2.8525
! total energy = -12.17388948 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01850468 -0.03928434 -0.10190663
atom 2 type 2 force = 0.00186595 0.00453127 -0.01309811
atom 3 type 2 force = 0.00799269 0.00569651 0.00716915
atom 4 type 2 force = -0.01922467 0.00807776 -0.00318012
atom 5 type 2 force = -0.00913865 0.02097880 -0.01913539
Total force = 0.118105 Total SCF correction = 0.000093
Entering Dynamics: iteration = 261
time = 0.0379 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496452286 9.4557658179 9.4313077106
H 11.4343671428 11.3744090557 9.3562243081
H 8.8130258392 8.8378889643 6.8050345328
H 7.0316214384 10.4341789633 10.0786229173
H 10.4883267448 6.9489615291 10.0709652208
kinetic energy (Ekin) = 0.01407590 Ry
temperature = 370.40145840 K
Ekin + Etot (const) = -12.15981358 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5305592444
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.8 secs
total energy = -12.17346842 Ry
estimated scf accuracy < 0.00000759 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.8 secs
total energy = -12.17346946 Ry
estimated scf accuracy < 0.00000213 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.8 secs
total energy = -12.17346972 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.52E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2309 -4.3394 -3.8814 -2.8453
highest occupied level (ev): -2.8453
! total energy = -12.17346977 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01790088 -0.03942976 -0.10272067
atom 2 type 2 force = 0.00229746 0.00506432 -0.01323336
atom 3 type 2 force = 0.00781127 0.00624178 0.00725058
atom 4 type 2 force = -0.01929974 0.00803760 -0.00996481
atom 5 type 2 force = -0.00870987 0.02008606 -0.00896681
Total force = 0.117819 Total SCF correction = 0.000097
Entering Dynamics: iteration = 262
time = 0.0380 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496606814 9.4559867123 9.4294290218
H 11.4336109708 11.3727759715 9.3531983697
H 8.8120271413 8.8310627566 6.8042066981
H 7.0322769734 10.4352733974 10.0777282640
H 10.4889920745 6.9501223457 10.0599413214
kinetic energy (Ekin) = 0.01439123 Ry
temperature = 378.69912301 K
Ekin + Etot (const) = -12.15907855 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5788941511
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.9 secs
total energy = -12.17304279 Ry
estimated scf accuracy < 0.00000774 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.67E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.9 secs
total energy = -12.17304384 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.9 secs
total energy = -12.17304411 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.57E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2328 -4.3430 -3.8867 -2.8380
highest occupied level (ev): -2.8380
! total energy = -12.17304416 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01720611 -0.03943415 -0.10348718
atom 2 type 2 force = 0.00271517 0.00558458 -0.01336376
atom 3 type 2 force = 0.00761481 0.00677969 0.00727828
atom 4 type 2 force = -0.01928879 0.00796422 -0.01695041
atom 5 type 2 force = -0.00824730 0.01910566 0.00064270
Total force = 0.118706 Total SCF correction = 0.000100
Entering Dynamics: iteration = 263
time = 0.0382 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496821834 9.4561937426 9.4275139491
H 11.4328816096 11.3711980318 9.3500404717
H 8.8111036353 8.8243034945 6.8034507322
H 7.0327420424 10.4364464737 10.0766662348
H 10.4895759668 6.9514718199 10.0489237683
kinetic energy (Ekin) = 0.01461921 Ry
temperature = 384.69849809 K
Ekin + Etot (const) = -12.15842495 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.6264282957
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 13.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.9 secs
total energy = -12.17261115 Ry
estimated scf accuracy < 0.00000781 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.77E-08, avg # of iterations = 1.0
total cpu time spent up to now is 13.9 secs
total energy = -12.17261220 Ry
estimated scf accuracy < 0.00000217 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.71E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.9 secs
total energy = -12.17261248 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2347 -4.3467 -3.8919 -2.8308
highest occupied level (ev): -2.8308
! total energy = -12.17261253 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01643147 -0.03930481 -0.10420268
atom 2 type 2 force = 0.00311697 0.00608955 -0.01348967
atom 3 type 2 force = 0.00740663 0.00730611 0.00725229
atom 4 type 2 force = -0.01919929 0.00786172 -0.02398314
atom 5 type 2 force = -0.00775578 0.01804743 0.00953373
Total force = 0.120603 Total SCF correction = 0.000102
Entering Dynamics: iteration = 264
time = 0.0383 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497094624 9.4563869541 9.4255622410
H 11.4321830268 11.3696802230 9.3467493708
H 8.8102532657 8.8176163762 6.8027663787
H 7.0330175291 10.4376971801 10.0753673856
H 10.4900832751 6.9529995024 10.0380003554
kinetic energy (Ekin) = 0.01476816 Ry
temperature = 388.61788535 K
Ekin + Etot (const) = -12.15784437 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.6734476397
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.0 secs
total energy = -12.17217319 Ry
estimated scf accuracy < 0.00000782 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.78E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.0 secs
total energy = -12.17217423 Ry
estimated scf accuracy < 0.00000216 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.0 secs
total energy = -12.17217451 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2366 -4.3505 -3.8969 -2.8236
highest occupied level (ev): -2.8236
! total energy = -12.17217456 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01558840 -0.03904917 -0.10486476
atom 2 type 2 force = 0.00350078 0.00657677 -0.01361135
atom 3 type 2 force = 0.00719006 0.00781707 0.00717286
atom 4 type 2 force = -0.01903923 0.00773433 -0.03088767
atom 5 type 2 force = -0.00724000 0.01692100 0.01760112
Total force = 0.123265 Total SCF correction = 0.000103
Entering Dynamics: iteration = 265
time = 0.0385 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497422219 9.4565664367 9.4235736647
H 11.4315190121 11.3682273562 9.3433238654
H 8.8094738938 8.8110064470 6.8021528531
H 7.0331050142 10.4390242586 10.0737635380
H 10.4905190924 6.9546942702 10.0272507438
kinetic energy (Ekin) = 0.01485152 Ry
temperature = 390.81168657 K
Ekin + Etot (const) = -12.15732304 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7202250013
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.1 secs
total energy = -12.17172848 Ry
estimated scf accuracy < 0.00000777 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.1 secs
total energy = -12.17172950 Ry
estimated scf accuracy < 0.00000214 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.1 secs
total energy = -12.17172978 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2385 -4.3542 -3.9018 -2.8165
highest occupied level (ev): -2.8165
! total energy = -12.17172983 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01468845 -0.03867465 -0.10547198
atom 2 type 2 force = 0.00386455 0.00704384 -0.01372903
atom 3 type 2 force = 0.00696837 0.00830885 0.00704041
atom 4 type 2 force = -0.01881682 0.00758632 -0.03747323
atom 5 type 2 force = -0.00670456 0.01573563 0.02479006
Total force = 0.126408 Total SCF correction = 0.000103
Entering Dynamics: iteration = 266
time = 0.0386 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497801456 9.4567323222 9.4215480066
H 11.4308931577 11.3668440433 9.3397627935
H 8.8087633308 8.8044785630 6.8016088477
H 7.0330066938 10.4404262479 10.0717896633
H 10.4908887060 6.9565444186 10.0167459201
kinetic energy (Ekin) = 0.01488650 Ry
temperature = 391.73201314 K
Ekin + Etot (const) = -12.15684334 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7669937941
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.2 secs
total energy = -12.17127655 Ry
estimated scf accuracy < 0.00000769 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.61E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.2 secs
total energy = -12.17127754 Ry
estimated scf accuracy < 0.00000211 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.2 secs
total energy = -12.17127782 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2404 -4.3580 -3.9064 -2.8095
highest occupied level (ev): -2.8095
! total energy = -12.17127788 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01374301 -0.03818856 -0.10602377
atom 2 type 2 force = 0.00420632 0.00748840 -0.01384286
atom 3 type 2 force = 0.00674471 0.00877803 0.00685556
atom 4 type 2 force = -0.01854023 0.00742185 -0.04354176
atom 5 type 2 force = -0.00615382 0.01450029 0.03108966
Total force = 0.129741 Total SCF correction = 0.000103
Entering Dynamics: iteration = 267
time = 0.0388 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4498229010 9.4568847814 9.4194850729
H 11.4303088384 11.3655346741 9.3360650311
H 8.8081193680 8.7980373571 6.8011325370
H 7.0327252990 10.4419015238 10.0693858382
H 10.4911975541 6.9585377491 10.0065480894
kinetic energy (Ekin) = 0.01489236 Ry
temperature = 391.88627554 K
Ekin + Etot (const) = -12.15638552 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8139263439
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.3 secs
total energy = -12.17081697 Ry
estimated scf accuracy < 0.00000758 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.3 secs
total energy = -12.17081793 Ry
estimated scf accuracy < 0.00000207 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.3 secs
total energy = -12.17081822 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2423 -4.3619 -3.9109 -2.8025
highest occupied level (ev): -2.8025
! total energy = -12.17081827 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01276308 -0.03759944 -0.10652120
atom 2 type 2 force = 0.00452404 0.00790896 -0.01395307
atom 3 type 2 force = 0.00652281 0.00922169 0.00661915
atom 4 type 2 force = -0.01821832 0.00724533 -0.04889662
atom 5 type 2 force = -0.00559162 0.01322346 0.03652527
Total force = 0.132996 Total SCF correction = 0.000103
Entering Dynamics: iteration = 268
time = 0.0389 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4498701436 9.4570240214 9.4173846886
H 11.4297691914 11.3643034014 9.3322294900
H 8.8075398143 8.7916872103 6.8007215867
H 7.0322640086 10.4434483432 10.0664991866
H 10.4914511881 6.9606616539 9.9967109252
kinetic energy (Ekin) = 0.01488885 Ry
temperature = 391.79402335 K
Ekin + Etot (const) = -12.15592941 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8611181506
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.4 secs
total energy = -12.17034949 Ry
estimated scf accuracy < 0.00000746 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.33E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.4 secs
total energy = -12.17035043 Ry
estimated scf accuracy < 0.00000203 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.4 secs
total energy = -12.17035070 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2442 -4.3657 -3.9152 -2.7956
highest occupied level (ev): -2.7956
! total energy = -12.17035076 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01175860 -0.03691149 -0.10696297
atom 2 type 2 force = 0.00481623 0.00830178 -0.01405957
atom 3 type 2 force = 0.00630375 0.00963674 0.00633224
atom 4 type 2 force = -0.01785597 0.00705932 -0.05335695
atom 5 type 2 force = -0.00502261 0.01191365 0.04114956
Total force = 0.135943 Total SCF correction = 0.000102
Entering Dynamics: iteration = 269
time = 0.0390 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4499215204 9.4571502841 9.4152466984
H 11.4292771020 11.3631541041 9.3282551185
H 8.8070225066 8.7854322209 6.8003731638
H 7.0316264005 10.4450648694 10.0630856649
H 10.4916552266 6.9629031993 9.9872800898
kinetic energy (Ekin) = 0.01489464 Ry
temperature = 391.94615535 K
Ekin + Etot (const) = -12.15545612 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9085789301
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.4 secs
total energy = -12.16987411 Ry
estimated scf accuracy < 0.00000735 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.4 secs
total energy = -12.16987502 Ry
estimated scf accuracy < 0.00000200 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.4 secs
total energy = -12.16987529 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2460 -4.3696 -3.9192 -2.7889
highest occupied level (ev): -2.7889
! total energy = -12.16987535 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01073908 -0.03613286 -0.10735094
atom 2 type 2 force = 0.00508099 0.00866568 -0.01416241
atom 3 type 2 force = 0.00609068 0.01002109 0.00599599
atom 4 type 2 force = -0.01746052 0.00686746 -0.05676267
atom 5 type 2 force = -0.00445022 0.01057863 0.04503487
Total force = 0.138398 Total SCF correction = 0.000102
Entering Dynamics: iteration = 270
time = 0.0392 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4499766727 9.4572638433 9.4130709659
H 11.4288351845 11.3620903756 9.3241409012
H 8.8065653409 8.7792761841 6.8000839479
H 7.0308163797 10.4467492080 10.0591116438
H 10.4918153218 6.9652492027 9.9782939485
kinetic energy (Ekin) = 0.01492590 Ry
temperature = 392.76896322 K
Ekin + Etot (const) = -12.15494944 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9562307124
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.72E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.5 secs
total energy = -12.16939121 Ry
estimated scf accuracy < 0.00000726 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.5 secs
total energy = -12.16939210 Ry
estimated scf accuracy < 0.00000198 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.5 secs
total energy = -12.16939237 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2479 -4.3735 -3.9230 -2.7823
highest occupied level (ev): -2.7823
! total energy = -12.16939242 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00971274 -0.03527004 -0.10768612
atom 2 type 2 force = 0.00531671 0.00899878 -0.01426158
atom 3 type 2 force = 0.00588561 0.01037281 0.00561187
atom 4 type 2 force = -0.01703708 0.00667236 -0.05898803
atom 5 type 2 force = -0.00387798 0.00922609 0.04826488
Total force = 0.140232 Total SCF correction = 0.000101
Entering Dynamics: iteration = 271
time = 0.0393 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500352399 9.4573650023 9.4108573733
H 11.4284457664 11.3611155049 9.3198858588
H 8.8061662923 8.7732225730 6.7998501461
H 7.0298381272 10.4484994324 10.0545551491
H 10.4919371240 6.9676863086 9.9697843957
kinetic energy (Ekin) = 0.01499531 Ry
temperature = 394.59542870 K
Ekin + Etot (const) = -12.15439711 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0039127378
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.6 secs
total energy = -12.16890163 Ry
estimated scf accuracy < 0.00000720 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.6 secs
total energy = -12.16890251 Ry
estimated scf accuracy < 0.00000196 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.6 secs
total energy = -12.16890277 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2497 -4.3774 -3.9266 -2.7757
highest occupied level (ev): -2.7757
! total energy = -12.16890282 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00868653 -0.03432924 -0.10796949
atom 2 type 2 force = 0.00552189 0.00929936 -0.01435709
atom 3 type 2 force = 0.00569020 0.01069040 0.00518159
atom 4 type 2 force = -0.01658943 0.00647599 -0.05994876
atom 5 type 2 force = -0.00330918 0.00786348 0.05092778
Total force = 0.141370 Total SCF correction = 0.000099
Entering Dynamics: iteration = 272
time = 0.0395 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500968610 9.4574540919 9.4086058209
H 11.4281108740 11.3602324603 9.3154890482
H 8.8058234312 8.7672745236 6.7996675096
H 7.0286960634 10.4503136035 10.0494066939
H 10.4920262499 6.9702010620 9.9617777261
kinetic energy (Ekin) = 0.01511124 Ry
temperature = 397.64596517 K
Ekin + Etot (const) = -12.15379159 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0513924164
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.7 secs
total energy = -12.16840675 Ry
estimated scf accuracy < 0.00000717 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.97E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.7 secs
total energy = -12.16840762 Ry
estimated scf accuracy < 0.00000196 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.7 secs
total energy = -12.16840789 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2515 -4.3812 -3.9299 -2.7694
highest occupied level (ev): -2.7694
! total energy = -12.16840794 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00766609 -0.03331645 -0.10820185
atom 2 type 2 force = 0.00569516 0.00956591 -0.01444893
atom 3 type 2 force = 0.00550568 0.01097270 0.00470715
atom 4 type 2 force = -0.01612004 0.00627968 -0.05960764
atom 5 type 2 force = -0.00274688 0.00649816 0.05311033
Total force = 0.141791 Total SCF correction = 0.000097
Entering Dynamics: iteration = 273
time = 0.0396 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4501611774 9.4575314681 9.4063162270
H 11.4278322179 11.3594438736 9.3109495626
H 8.8055349356 8.7614348234 6.7995313535
H 7.0273948234 10.4521897830 10.0436696469
H 10.4920882518 6.9727799810 9.9542954913
kinetic energy (Ekin) = 0.01527745 Ry
temperature = 402.01980656 K
Ekin + Etot (const) = -12.15313049 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0983812121
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.8 secs
total energy = -12.16790854 Ry
estimated scf accuracy < 0.00000719 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.99E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.8 secs
total energy = -12.16790940 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.8 secs
total energy = -12.16790967 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2533 -4.3851 -3.9329 -2.7632
highest occupied level (ev): -2.7632
! total energy = -12.16790972 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00665570 -0.03223749 -0.10838367
atom 2 type 2 force = 0.00583533 0.00979705 -0.01453719
atom 3 type 2 force = 0.00533290 0.01121888 0.00419086
atom 4 type 2 force = -0.01562998 0.00608413 -0.05797697
atom 5 type 2 force = -0.00219395 0.00513742 0.05489289
Total force = 0.141530 Total SCF correction = 0.000095
Entering Dynamics: iteration = 274
time = 0.0398 pico-seconds
Velocity rescaling: T ( 402.0K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4502190769 9.4575869753 9.4043002625
H 11.4276491223 11.3588593956 9.3068845943
H 8.8053383789 8.7565009952 6.7994551178
H 7.0261164135 10.4538705926 10.0381412252
H 10.4921201481 6.9750585021 9.9483740205
kinetic energy (Ekin) = 0.01157580 Ry
temperature = 304.61245247 K
Ekin + Etot (const) = -12.15633392 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7195237701
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.86E-08, avg # of iterations = 3.0
total cpu time spent up to now is 14.8 secs
total energy = -12.16747977 Ry
estimated scf accuracy < 0.00000574 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.17E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.8 secs
total energy = -12.16748046 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2546 -4.3882 -3.9350 -2.7576
highest occupied level (ev): -2.7576
! total energy = -12.16748069 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00579321 -0.03126086 -0.10849858
atom 2 type 2 force = 0.00591662 0.00996757 -0.01459779
atom 3 type 2 force = 0.00518163 0.01140685 0.00367221
atom 4 type 2 force = -0.01516521 0.00591816 -0.05679507
atom 5 type 2 force = -0.00172625 0.00396828 0.05589794
Total force = 0.141190 Total SCF correction = 0.000181
Entering Dynamics: iteration = 275
time = 0.0399 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4502790132 9.4576314919 9.4022461522
H 11.4275244500 11.3583733418 9.3026754810
H 8.8051929878 8.7516798032 6.7994151432
H 7.0246882558 10.4556098409 10.0320519840
H 10.4921349986 6.9773762077 9.9430045105
kinetic energy (Ekin) = 0.01181748 Ry
temperature = 310.97215320 K
Ekin + Etot (const) = -12.15566320 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7649241526
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.45E-08, avg # of iterations = 3.0
total cpu time spent up to now is 14.9 secs
total energy = -12.16705452 Ry
estimated scf accuracy < 0.00000640 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.9 secs
total energy = -12.16705520 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.9 secs
total energy = -12.16705545 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 14.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2561 -4.3914 -3.9373 -2.7531
highest occupied level (ev): -2.7531
! total energy = -12.16705547 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00494985 -0.03020385 -0.10853651
atom 2 type 2 force = 0.00598034 0.01008728 -0.01468455
atom 3 type 2 force = 0.00507460 0.01152587 0.00319118
atom 4 type 2 force = -0.01472571 0.00575061 -0.05442993
atom 5 type 2 force = -0.00127907 0.00284009 0.05661692
Total force = 0.140238 Total SCF correction = 0.000095
Entering Dynamics: iteration = 276
time = 0.0401 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4503406897 9.4576653894 9.4001538828
H 11.4274588302 11.3579868942 9.2983213660
H 8.8050977056 8.7469724227 6.7994066797
H 7.0231146900 10.4574058731 10.0254252778
H 10.4921372190 6.9797219575 9.9381940608
kinetic energy (Ekin) = 0.01211486 Ry
temperature = 318.79751963 K
Ekin + Etot (const) = -12.15494061 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8095799380
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.01E-08, avg # of iterations = 3.0
total cpu time spent up to now is 15.0 secs
total energy = -12.16663542 Ry
estimated scf accuracy < 0.00000590 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.38E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.0 secs
total energy = -12.16663614 Ry
estimated scf accuracy < 0.00000149 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2573 -4.3943 -3.9389 -2.7478
highest occupied level (ev): -2.7478
! total energy = -12.16663636 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00412516 -0.02911673 -0.10856589
atom 2 type 2 force = 0.00598664 0.01017976 -0.01473108
atom 3 type 2 force = 0.00494904 0.01164298 0.00259228
atom 4 type 2 force = -0.01421633 0.00558461 -0.05091651
atom 5 type 2 force = -0.00084451 0.00170938 0.05716607
Total force = 0.138824 Total SCF correction = 0.000178
Entering Dynamics: iteration = 277
time = 0.0402 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4504038166 9.4576890501 9.3980234439
H 11.4274523250 11.3577009661 9.2938217900
H 8.8050512924 8.7423800101 6.7994238135
H 7.0214007458 10.4592570503 10.0182957997
H 10.4921311004 6.9820845866 9.9339480939
kinetic energy (Ekin) = 0.01245920 Ry
temperature = 327.85869786 K
Ekin + Etot (const) = -12.15417716 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8531358181
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.1 secs
total energy = -12.16622533 Ry
estimated scf accuracy < 0.00000642 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.02E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.1 secs
total energy = -12.16622600 Ry
estimated scf accuracy < 0.00000171 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.1 secs
total energy = -12.16622625 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2587 -4.3972 -3.9407 -2.7437
highest occupied level (ev): -2.7437
! total energy = -12.16622629 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00332629 -0.02797606 -0.10851132
atom 2 type 2 force = 0.00597533 0.01022503 -0.01480730
atom 3 type 2 force = 0.00486231 0.01169932 0.00203789
atom 4 type 2 force = -0.01372904 0.00542024 -0.04644110
atom 5 type 2 force = -0.00043489 0.00063147 0.05743131
Total force = 0.136990 Total SCF correction = 0.000079
Entering Dynamics: iteration = 278
time = 0.0403 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4504681129 9.4577028750 9.3958548548
H 11.4275048228 11.3575160045 9.2891760001
H 8.8050528917 8.7379031216 6.7994610703
H 7.0195512351 10.4611617493 10.0107077417
H 10.4921206874 6.9844534510 9.9302692290
kinetic energy (Ekin) = 0.01283985 Ry
temperature = 337.87537226 K
Ekin + Etot (const) = -12.15338644 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8952756285
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.2 secs
total energy = -12.16582753 Ry
estimated scf accuracy < 0.00000608 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.60E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.2 secs
total energy = -12.16582825 Ry
estimated scf accuracy < 0.00000167 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.2 secs
total energy = -12.16582848 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2598 -4.3999 -3.9420 -2.7394
highest occupied level (ev): -2.7394
! total energy = -12.16582852 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00253943 -0.02680036 -0.10841479
atom 2 type 2 force = 0.00592310 0.01023662 -0.01486619
atom 3 type 2 force = 0.00477389 0.01172857 0.00141772
atom 4 type 2 force = -0.01319392 0.00525297 -0.04111615
atom 5 type 2 force = -0.00004249 -0.00041780 0.05745050
Total force = 0.134888 Total SCF correction = 0.000078
Entering Dynamics: iteration = 279
time = 0.0405 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4505333020 9.4577072775 9.3936481493
H 11.4276158079 11.3574321236 9.2843834149
H 8.8051016306 8.7335420462 6.7995123263
H 7.0175714419 10.4631183184 10.0027136850
H 10.4921098549 6.9868181899 9.9271576554
kinetic energy (Ekin) = 0.01324545 Ry
temperature = 348.54847815 K
Ekin + Etot (const) = -12.15258307 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9357417723
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
total energy = -12.16544565 Ry
estimated scf accuracy < 0.00000628 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.3 secs
total energy = -12.16544639 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
total energy = -12.16544663 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2609 -4.4023 -3.9431 -2.7354
highest occupied level (ev): -2.7354
! total energy = -12.16544667 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00176885 -0.02559165 -0.10826883
atom 2 type 2 force = 0.00583528 0.01020956 -0.01492337
atom 3 type 2 force = 0.00469748 0.01172249 0.00077342
atom 4 type 2 force = -0.01262893 0.00508348 -0.03512897
atom 5 type 2 force = 0.00032733 -0.00142388 0.05715849
Total force = 0.132627 Total SCF correction = 0.000086
Entering Dynamics: iteration = 280
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4505991131 9.4577026825 9.3914033789
H 11.4277844131 11.3574490565 9.2794434699
H 8.8051967544 8.7292967237 6.7995712194
H 7.0154669451 10.4651250840 9.9943727493
H 10.4921022545 6.9891688688 9.9246104899
kinetic energy (Ekin) = 0.01366419 Ry
temperature = 359.56761102 K
Ekin + Etot (const) = -12.15178247 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9743514289
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
total energy = -12.16508348 Ry
estimated scf accuracy < 0.00000645 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.06E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.3 secs
total energy = -12.16508425 Ry
estimated scf accuracy < 0.00000179 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
total energy = -12.16508449 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2618 -4.4045 -3.9439 -2.7317
highest occupied level (ev): -2.7317
! total energy = -12.16508453 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00101297 -0.02435350 -0.10807124
atom 2 type 2 force = 0.00571251 0.01014444 -0.01497797
atom 3 type 2 force = 0.00463055 0.01168232 0.00010636
atom 4 type 2 force = -0.01202973 0.00490924 -0.02866732
atom 5 type 2 force = 0.00067370 -0.00238250 0.05649125
Total force = 0.130305 Total SCF correction = 0.000095
Entering Dynamics: iteration = 281
time = 0.0408 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4506652802 9.4576895254 9.3891206128
H 11.4280094260 11.3575661601 9.2743556259
H 8.8053376023 8.7251667576 6.7996311627
H 7.0132436614 10.4671803257 9.9857487399
H 10.4921013066 6.9914960217 9.9226211436
kinetic energy (Ekin) = 0.01408520 Ry
temperature = 370.64607804 K
Ekin + Etot (const) = -12.15099933 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0110092125
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.4 secs
total energy = -12.16474484 Ry
estimated scf accuracy < 0.00000660 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.4 secs
total energy = -12.16474563 Ry
estimated scf accuracy < 0.00000185 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.4 secs
total energy = -12.16474586 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2625 -4.4065 -3.9444 -2.7283
highest occupied level (ev): -2.7283
! total energy = -12.16474591 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00026973 -0.02309051 -0.10782172
atom 2 type 2 force = 0.00555515 0.01004164 -0.01503002
atom 3 type 2 force = 0.00457173 0.01160938 -0.00058025
atom 4 type 2 force = -0.01139220 0.00472833 -0.02191889
atom 5 type 2 force = 0.00099559 -0.00328884 0.05536827
Total force = 0.127994 Total SCF correction = 0.000103
Entering Dynamics: iteration = 282
time = 0.0409 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4507315422 9.4576682501 9.3867999390
H 11.4282892930 11.3577824191 9.2691193688
H 8.8055235935 8.7211514276 6.7996853765
H 7.0109078862 10.4692822570 9.9769082939
H 10.4921101896 6.9937906993 9.9211785280
kinetic energy (Ekin) = 0.01449890 Ry
temperature = 381.53243449 K
Ekin + Etot (const) = -12.15024701 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0457157501
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.5 secs
total energy = -12.16443336 Ry
estimated scf accuracy < 0.00000673 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.5 secs
total energy = -12.16443417 Ry
estimated scf accuracy < 0.00000190 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.5 secs
total energy = -12.16443440 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2631 -4.4082 -3.9447 -2.7251
highest occupied level (ev): -2.7251
! total energy = -12.16443445 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00046300 -0.02180722 -0.10752019
atom 2 type 2 force = 0.00536377 0.00990173 -0.01507961
atom 3 type 2 force = 0.00451948 0.01150522 -0.00128303
atom 4 type 2 force = -0.01071245 0.00453879 -0.01506342
atom 5 type 2 force = 0.00129220 -0.00413851 0.05369473
Total force = 0.125735 Total SCF correction = 0.000111
Entering Dynamics: iteration = 283
time = 0.0411 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4507976414 9.4576393078 9.3844414634
H 11.4286221241 11.3580964522 9.2637342090
H 8.8057542120 8.7172497050 6.7997269210
H 7.0084663315 10.4714290063 9.9679191050
H 10.4921318323 6.9960445113 9.9202661176
kinetic energy (Ekin) = 0.01489742 Ry
temperature = 392.01953679 K
Ekin + Etot (const) = -12.14953702 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0785721505
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.6 secs
total energy = -12.16415235 Ry
estimated scf accuracy < 0.00000685 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.56E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.6 secs
total energy = -12.16415317 Ry
estimated scf accuracy < 0.00000194 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.6 secs
total energy = -12.16415341 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2635 -4.4096 -3.9447 -2.7223
highest occupied level (ev): -2.7223
! total energy = -12.16415345 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00118725 -0.02050810 -0.10716691
atom 2 type 2 force = 0.00513917 0.00972548 -0.01512682
atom 3 type 2 force = 0.00447214 0.01137161 -0.00199852
atom 4 type 2 force = -0.00998709 0.00433874 -0.00826532
atom 5 type 2 force = 0.00156302 -0.00492772 0.05136480
Total force = 0.123539 Total SCF correction = 0.000118
Entering Dynamics: iteration = 284
time = 0.0412 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4508633232 9.4576031554 9.3820453101
H 11.4290057018 11.3585065188 9.2581996804
H 8.8060289904 8.7134602708 6.7997487312
H 7.0059261599 10.4736185982 9.9588483008
H 10.4921689090 6.9982496648 9.9198609058
kinetic energy (Ekin) = 0.01527467 Ry
temperature = 401.94652175 K
Ekin + Etot (const) = -12.14887878 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.1097804552
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
total energy = -12.16390461 Ry
estimated scf accuracy < 0.00000694 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.7 secs
total energy = -12.16390544 Ry
estimated scf accuracy < 0.00000198 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
total energy = -12.16390567 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.52E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2638 -4.4107 -3.9444 -2.7199
highest occupied level (ev): -2.7199
! total energy = -12.16390571 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00190486 -0.01919741 -0.10676270
atom 2 type 2 force = 0.00488232 0.00951384 -0.01517173
atom 3 type 2 force = 0.00442798 0.01121056 -0.00272322
atom 4 type 2 force = -0.00921335 0.00412644 -0.00166813
atom 5 type 2 force = 0.00180791 -0.00565344 0.04826632
Total force = 0.121397 Total SCF correction = 0.000123
Entering Dynamics: iteration = 285
time = 0.0414 pico-seconds
Velocity rescaling: T ( 401.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4509193977 9.4575651729 9.3799376758
H 11.4293852946 11.3589547299 9.2532684454
H 8.8063101024 8.7102971784 6.7997406833
H 7.0036406632 10.4755509896 9.9509953263
H 10.4922187926 7.0000989296 9.9199874357
kinetic energy (Ekin) = 0.01168272 Ry
temperature = 307.42603466 K
Ekin + Etot (const) = -12.15222299 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7144081028
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.57E-08, avg # of iterations = 3.0
total cpu time spent up to now is 15.8 secs
total energy = -12.16372707 Ry
estimated scf accuracy < 0.00000551 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.89E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.8 secs
total energy = -12.16372775 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2639 -4.4114 -3.9438 -2.7178
highest occupied level (ev): -2.7178
! total energy = -12.16372794 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00252195 -0.01805637 -0.10641195
atom 2 type 2 force = 0.00461148 0.00928834 -0.01517961
atom 3 type 2 force = 0.00439316 0.01105251 -0.00337110
atom 4 type 2 force = -0.00847253 0.00392703 0.00277620
atom 5 type 2 force = 0.00198983 -0.00621151 0.04419486
Total force = 0.119320 Total SCF correction = 0.000144
Entering Dynamics: iteration = 286
time = 0.0415 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4509745855 9.4575208422 9.3777926293
H 11.4298104232 11.3594946581 9.2481873203
H 8.8066345944 8.7072432234 6.7996993478
H 7.0012715051 10.4775221583 9.9431697652
H 10.4922883247 7.0018868591 9.9205503650
kinetic energy (Ekin) = 0.01197299 Ry
temperature = 315.06434119 K
Ekin + Etot (const) = -12.15175495 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.7436676753
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.91E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.8 secs
total energy = -12.16358598 Ry
estimated scf accuracy < 0.00000584 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.29E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.9 secs
total energy = -12.16358658 Ry
estimated scf accuracy < 0.00000161 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
total energy = -12.16358679 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2637 -4.4117 -3.9432 -2.7166
highest occupied level (ev): -2.7166
! total energy = -12.16358682 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00312554 -0.01691727 -0.10591547
atom 2 type 2 force = 0.00434717 0.00904766 -0.01524319
atom 3 type 2 force = 0.00435437 0.01085850 -0.00398953
atom 4 type 2 force = -0.00772990 0.00372043 0.00694107
atom 5 type 2 force = 0.00215391 -0.00670932 0.03911557
Total force = 0.117053 Total SCF correction = 0.000117
Entering Dynamics: iteration = 287
time = 0.0417 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4510286745 9.4574705638 9.3756103452
H 11.4302784776 11.3601239269 9.2429556774
H 8.8070020834 8.7042964900 6.7996186178
H 6.9988260185 10.4795300641 9.9354127433
H 10.4923791253 7.0036085379 9.9214995387
kinetic energy (Ekin) = 0.01225386 Ry
temperature = 322.45513136 K
Ekin + Etot (const) = -12.15133297 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.7731207620
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 15.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
total energy = -12.16348067 Ry
estimated scf accuracy < 0.00000535 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.69E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.9 secs
total energy = -12.16348130 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2636 -4.4119 -3.9421 -2.7153
highest occupied level (ev): -2.7153
! total energy = -12.16348149 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00372599 -0.01577423 -0.10547370
atom 2 type 2 force = 0.00401154 0.00875787 -0.01524479
atom 3 type 2 force = 0.00431888 0.01065644 -0.00464117
atom 4 type 2 force = -0.00688931 0.00349089 0.01089594
atom 5 type 2 force = 0.00228487 -0.00713097 0.03296220
Total force = 0.114836 Total SCF correction = 0.000179
Entering Dynamics: iteration = 288
time = 0.0418 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4510814535 9.4574147395 9.3733909788
H 11.4307861438 11.3608396747 9.2375735007
H 8.8074122189 8.7014549829 6.7994920588
H 6.9963125039 10.4815724405 9.9277633128
H 10.4924924879 7.0052598024 9.9227741955
kinetic energy (Ekin) = 0.01252064 Ry
temperature = 329.47557867 K
Ekin + Etot (const) = -12.15096084 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8032319612
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.0 secs
total energy = -12.16340943 Ry
estimated scf accuracy < 0.00000609 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.61E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.0 secs
total energy = -12.16341002 Ry
estimated scf accuracy < 0.00000167 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.0 secs
total energy = -12.16341023 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2629 -4.4114 -3.9410 -2.7147
highest occupied level (ev): -2.7147
! total energy = -12.16341026 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00432371 -0.01462942 -0.10489205
atom 2 type 2 force = 0.00369722 0.00845415 -0.01530322
atom 3 type 2 force = 0.00427403 0.01042793 -0.00526305
atom 4 type 2 force = -0.00605150 0.00325465 0.01448068
atom 5 type 2 force = 0.00240396 -0.00750730 0.02565297
Total force = 0.112633 Total SCF correction = 0.000115
Entering Dynamics: iteration = 289
time = 0.0419 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4511327123 9.4573537718 9.3711347346
H 11.4313303180 11.3616389025 9.2320402132
H 8.8078645581 8.6987164457 6.7993135303
H 6.9937392341 10.4836469546 9.9202568709
H 10.4926295882 7.0068369365 9.9243021610
kinetic energy (Ekin) = 0.01276867 Ry
temperature = 336.00228138 K
Ekin + Etot (const) = -12.15064159 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8345118709
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.73E-08, avg # of iterations = 3.0
total cpu time spent up to now is 16.1 secs
total energy = -12.16336944 Ry
estimated scf accuracy < 0.00000575 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.1 secs
total energy = -12.16337011 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2624 -4.4111 -3.9395 -2.7140
highest occupied level (ev): -2.7140
! total energy = -12.16337032 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00492046 -0.01348045 -0.10437880
atom 2 type 2 force = 0.00331212 0.00810078 -0.01529518
atom 3 type 2 force = 0.00423014 0.01019660 -0.00591359
atom 4 type 2 force = -0.00511473 0.00298996 0.01778819
atom 5 type 2 force = 0.00249294 -0.00780689 0.01718689
Total force = 0.110826 Total SCF correction = 0.000142
Entering Dynamics: iteration = 290
time = 0.0421 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4511822412 9.4572880647 9.3688417931
H 11.4319071974 11.3625181209 9.2263558945
H 8.8083586675 8.6960785943 6.7990766083
H 6.9911154593 10.4857509930 9.9129260773
H 10.4927913049 7.0083369820 9.9259998375
kinetic energy (Ekin) = 0.01299361 Ry
temperature = 341.92155389 K
Ekin + Etot (const) = -12.15037670 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8675000863
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.2 secs
total energy = -12.16335710 Ry
estimated scf accuracy < 0.00000597 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.2 secs
total energy = -12.16335769 Ry
estimated scf accuracy < 0.00000165 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.2 secs
total energy = -12.16335789 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2614 -4.4101 -3.9378 -2.7139
highest occupied level (ev): -2.7139
! total energy = -12.16335792 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00550177 -0.01234074 -0.10373183
atom 2 type 2 force = 0.00294406 0.00774331 -0.01534945
atom 3 type 2 force = 0.00417498 0.00994186 -0.00652435
atom 4 type 2 force = -0.00419130 0.00272539 0.02066361
atom 5 type 2 force = 0.00257402 -0.00806982 0.00758536
Total force = 0.109486 Total SCF correction = 0.000099
Entering Dynamics: iteration = 291
time = 0.0422 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4512298359 9.4572180188 9.3665123816
H 11.4325131478 11.3634738003 9.2205200086
H 8.8088940024 8.6935389131 6.7987752621
H 6.9884502977 10.4878819430 9.9057993253
H 10.4929784386 7.0097573425 9.9277724150
kinetic energy (Ekin) = 0.01319229 Ry
temperature = 347.14951774 K
Ekin + Etot (const) = -12.15016563 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9027443023
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.3 secs
total energy = -12.16336742 Ry
estimated scf accuracy < 0.00000544 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.3 secs
total energy = -12.16336802 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2608 -4.4096 -3.9359 -2.7137
highest occupied level (ev): -2.7137
! total energy = -12.16336821 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00608374 -0.01119091 -0.10316785
atom 2 type 2 force = 0.00250713 0.00733830 -0.01533366
atom 3 type 2 force = 0.00411493 0.00969429 -0.00715569
atom 4 type 2 force = -0.00316950 0.00242711 0.02323218
atom 5 type 2 force = 0.00263118 -0.00826879 -0.00305328
Total force = 0.109103 Total SCF correction = 0.000171
Entering Dynamics: iteration = 292
time = 0.0424 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4512752916 9.4571440384 9.3641466985
H 11.4331438547 11.3645019412 9.2145327114
H 8.8094699700 8.6910949576 6.7984032574
H 6.9857538391 10.4900368594 9.8989019779
H 10.4931915537 7.0110960533 9.9295148431
kinetic energy (Ekin) = 0.01336339 Ry
temperature = 351.65200930 K
Ekin + Etot (const) = -12.15000482 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9407758595
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.4 secs
total energy = -12.16339473 Ry
estimated scf accuracy < 0.00000610 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.4 secs
total energy = -12.16339529 Ry
estimated scf accuracy < 0.00000166 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.4 secs
total energy = -12.16339550 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2593 -4.4081 -3.9336 -2.7138
highest occupied level (ev): -2.7138
! total energy = -12.16339553 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00665847 -0.01004766 -0.10248653
atom 2 type 2 force = 0.00210029 0.00693204 -0.01537922
atom 3 type 2 force = 0.00404256 0.00943172 -0.00775689
atom 4 type 2 force = -0.00217406 0.00213143 0.02536969
atom 5 type 2 force = 0.00268968 -0.00844753 -0.01457055
Total force = 0.109759 Total SCF correction = 0.000098
Entering Dynamics: iteration = 293
time = 0.0425 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513184063 9.4570665255 9.3617449834
H 11.4337953008 11.3655985321 9.2083935530
H 8.8100858557 8.6887441350 6.7979546578
H 6.9830359129 10.4922128224 9.8922551420
H 10.4934312278 7.0123513495 9.9311133952
kinetic energy (Ekin) = 0.01350852 Ry
temperature = 355.47099990 K
Ekin + Etot (const) = -12.14988702 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9820824484
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.71E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.4 secs
total energy = -12.16343251 Ry
estimated scf accuracy < 0.00000539 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.74E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.4 secs
total energy = -12.16343308 Ry
estimated scf accuracy < 0.00000152 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2585 -4.4073 -3.9313 -2.7140
highest occupied level (ev): -2.7140
! total energy = -12.16343327 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00722988 -0.00888824 -0.10190380
atom 2 type 2 force = 0.00162211 0.00648085 -0.01535221
atom 3 type 2 force = 0.00396044 0.00918506 -0.00836971
atom 4 type 2 force = -0.00108302 0.00179912 0.02719214
atom 5 type 2 force = 0.00273034 -0.00857679 -0.02672577
Total force = 0.111827 Total SCF correction = 0.000165
Entering Dynamics: iteration = 294
time = 0.0427 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513589792 9.4569858877 9.3593074410
H 11.4344627644 11.3667591177 9.2021028002
H 8.8107408485 8.6864840098 6.7974234120
H 6.9803072925 10.4944065507 9.8858768132
H 10.4936978626 7.0135219547 9.9324480453
kinetic energy (Ekin) = 0.01363319 Ry
temperature = 358.75178336 K
Ekin + Etot (const) = -12.14980008 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0270792350
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.5 secs
total energy = -12.16347355 Ry
estimated scf accuracy < 0.00000604 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.56E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.5 secs
total energy = -12.16347407 Ry
estimated scf accuracy < 0.00000161 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.5 secs
total energy = -12.16347429 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2568 -4.4057 -3.9285 -2.7141
highest occupied level (ev): -2.7141
! total energy = -12.16347432 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00779633 -0.00772760 -0.10122282
atom 2 type 2 force = 0.00117817 0.00603333 -0.01538601
atom 3 type 2 force = 0.00386308 0.00893044 -0.00895177
atom 4 type 2 force = -0.00002891 0.00147132 0.02859713
atom 5 type 2 force = 0.00278399 -0.00870748 -0.03921473
Total force = 0.115140 Total SCF correction = 0.000092
Entering Dynamics: iteration = 295
time = 0.0428 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513968110 9.4569025330 9.3568343109
H 11.4351418616 11.3679792791 9.1956601191
H 8.8114339870 8.6843120677 6.7968037725
H 6.9775783865 10.4966148074 9.8797808649
H 10.4939919878 7.0146065785 9.9333954721
kinetic energy (Ekin) = 0.01374760 Ry
temperature = 361.76230080 K
Ekin + Etot (const) = -12.14972672 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0760800280
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.6 secs
total energy = -12.16351028 Ry
estimated scf accuracy < 0.00000533 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.6 secs
total energy = -12.16351081 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2559 -4.4049 -3.9258 -2.7143
highest occupied level (ev): -2.7143
! total energy = -12.16351101 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00835736 -0.00654458 -0.10065702
atom 2 type 2 force = 0.00066675 0.00554434 -0.01534562
atom 3 type 2 force = 0.00375198 0.00870235 -0.00954262
atom 4 type 2 force = 0.00111163 0.00110634 0.02969634
atom 5 type 2 force = 0.00282701 -0.00880844 -0.05165629
Total force = 0.119709 Total SCF correction = 0.000162
Entering Dynamics: iteration = 296
time = 0.0430 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514317046 9.4568168774 9.3543257919
H 11.4358275426 11.3692541877 9.1890659087
H 8.8121641743 8.6822260563 6.7960899050
H 6.9748604573 10.4988339886 9.8739781513
H 10.4943140280 7.0156042238 9.9338328219
kinetic energy (Ekin) = 0.01386687 Ry
temperature = 364.90096955 K
Ekin + Etot (const) = -12.14964414 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1292706689
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.7 secs
total energy = -12.16353490 Ry
estimated scf accuracy < 0.00000602 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.52E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.7 secs
total energy = -12.16353538 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.7 secs
total energy = -12.16353560 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2541 -4.4033 -3.9226 -2.7143
highest occupied level (ev): -2.7143
! total energy = -12.16353564 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00891686 -0.00534958 -0.10001534
atom 2 type 2 force = 0.00019380 0.00506347 -0.01536493
atom 3 type 2 force = 0.00362305 0.00847338 -0.01010081
atom 4 type 2 force = 0.00220472 0.00074667 0.03040131
atom 5 type 2 force = 0.00289528 -0.00893394 -0.06363575
Total force = 0.125009 Total SCF correction = 0.000095
Entering Dynamics: iteration = 297
time = 0.0431 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514634631 9.4567293409 9.3517821096
H 11.4365151373 11.3705790953 9.1823199782
H 8.8129301372 8.6802237149 6.7952762976
H 6.9721642985 10.5010605427 9.8684756335
H 10.4946646575 7.0165136514 9.9336418045
kinetic energy (Ekin) = 0.01401068 Ry
temperature = 368.68525618 K
Ekin + Etot (const) = -12.14952496 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1866870570
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.8 secs
total energy = -12.16353977 Ry
estimated scf accuracy < 0.00000531 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.64E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.8 secs
total energy = -12.16354028 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.8 secs
total energy = -12.16354047 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2527 -4.4023 -3.9193 -2.7143
highest occupied level (ev): -2.7143
! total energy = -12.16354050 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00947020 -0.00412837 -0.09945861
atom 2 type 2 force = -0.00032181 0.00455562 -0.01534027
atom 3 type 2 force = 0.00347672 0.00827249 -0.01065660
atom 4 type 2 force = 0.00334462 0.00036101 0.03079085
atom 5 type 2 force = 0.00297066 -0.00906075 -0.07469058
Total force = 0.130683 Total SCF correction = 0.000071
Entering Dynamics: iteration = 298
time = 0.0432 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514918922 9.4566403531 9.3492034598
H 11.4371995543 11.3719489871 9.1754225711
H 8.8137304308 8.6783030596 6.7943574623
H 6.9695011660 10.5032906616 9.8632771580
H 10.4950446206 7.0173336093 9.9327132595
kinetic energy (Ekin) = 0.01420217 Ry
temperature = 373.72434633 K
Ekin + Etot (const) = -12.14933833 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2482003195
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 16.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.9 secs
total energy = -12.16351764 Ry
estimated scf accuracy < 0.00000546 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 16.9 secs
total energy = -12.16351810 Ry
estimated scf accuracy < 0.00000146 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.9 secs
total energy = -12.16351831 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2513 -4.4014 -3.9158 -2.7140
highest occupied level (ev): -2.7140
! total energy = -12.16351835 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01001954 -0.00288162 -0.09894414
atom 2 type 2 force = -0.00084326 0.00403671 -0.01530723
atom 3 type 2 force = 0.00331123 0.00809512 -0.01119912
atom 4 type 2 force = 0.00448797 -0.00003891 0.03084897
atom 5 type 2 force = 0.00306359 -0.00921129 -0.08436848
Total force = 0.136147 Total SCF correction = 0.000077
Entering Dynamics: iteration = 299
time = 0.0434 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515167986 9.4565503521 9.3465900234
H 11.4378756446 11.3733587391 9.1683740137
H 8.8145634209 8.6764623391 6.7933280419
H 6.9668823497 10.5055203962 9.8583832988
H 10.4954548350 7.0180626107 9.9309516233
kinetic energy (Ekin) = 0.01446537 Ry
temperature = 380.65017934 K
Ekin + Etot (const) = -12.14905299 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.3135112959
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.0 secs
total energy = -12.16346193 Ry
estimated scf accuracy < 0.00000559 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.0 secs
total energy = -12.16346239 Ry
estimated scf accuracy < 0.00000148 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.0 secs
total energy = -12.16346261 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2500 -4.4008 -3.9120 -2.7135
highest occupied level (ev): -2.7135
! total energy = -12.16346265 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01056268 -0.00160744 -0.09848229
atom 2 type 2 force = -0.00137513 0.00350795 -0.01526344
atom 3 type 2 force = 0.00312573 0.00794486 -0.01172703
atom 4 type 2 force = 0.00563248 -0.00045199 0.03057961
atom 5 type 2 force = 0.00317960 -0.00939339 -0.09224273
Total force = 0.140871 Total SCF correction = 0.000070
Entering Dynamics: iteration = 300
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515379914 9.4564597860 9.3439419627
H 11.4385381562 11.3748031301 9.1611747384
H 8.8154272759 8.6747000696 6.7921828237
H 6.9643191509 10.5077456678 9.8537913960
H 10.4958964463 7.0186988578 9.9282791419
kinetic energy (Ekin) = 0.01482299 Ry
temperature = 390.06083060 K
Ekin + Etot (const) = -12.14863966 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.3821561477
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.0 secs
total energy = -12.16336707 Ry
estimated scf accuracy < 0.00000585 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.31E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.1 secs
total energy = -12.16336753 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.1 secs
total energy = -12.16336778 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2487 -4.4004 -3.9080 -2.7126
highest occupied level (ev): -2.7126
! total energy = -12.16336782 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01110183 -0.00030884 -0.09807485
atom 2 type 2 force = -0.00191276 0.00297197 -0.01521019
atom 3 type 2 force = 0.00292141 0.00782601 -0.01224251
atom 4 type 2 force = 0.00677332 -0.00087692 0.02998471
atom 5 type 2 force = 0.00331986 -0.00961222 -0.09794769
Total force = 0.144390 Total SCF correction = 0.000060
Entering Dynamics: iteration = 301
time = 0.0437 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515552811 9.4563691113 9.3412594209
H 11.4391817804 11.3762768677 9.1538252711
H 8.8163199782 8.6730150775 6.7909167176
H 6.9618228349 10.5099622802 9.8494955754
H 10.4963708392 7.0192401895 9.9246394821
kinetic energy (Ekin) = 0.01529324 Ry
temperature = 402.43532475 K
Ekin + Etot (const) = -12.14807458 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.4535235987
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.1 secs
total energy = -12.16322871 Ry
estimated scf accuracy < 0.00000624 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.1 secs
total energy = -12.16322918 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.1 secs
total energy = -12.16322945 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2475 -4.4004 -3.9039 -2.7115
highest occupied level (ev): -2.7115
! total energy = -12.16322950 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01162628 0.00101543 -0.09773421
atom 2 type 2 force = -0.00245627 0.00243054 -0.01514652
atom 3 type 2 force = 0.00269341 0.00773797 -0.01273988
atom 4 type 2 force = 0.00790291 -0.00131129 0.02906563
atom 5 type 2 force = 0.00348623 -0.00987264 -0.10120665
Total force = 0.146357 Total SCF correction = 0.000052
Entering Dynamics: iteration = 302
time = 0.0438 pico-seconds
Velocity rescaling: T ( 402.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4515661214 9.4562911796 9.3389089503
H 11.4397132319 11.3775732945 9.1473301698
H 8.8171173342 8.6716366617 6.7896977610
H 6.9597455499 10.5118631575 9.8460735661
H 10.4968148552 7.0196100891 9.9204976371
kinetic energy (Ekin) = 0.01188215 Ry
temperature = 312.67392831 K
Ekin + Etot (const) = -12.15134735 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0501799938
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.2 secs
total energy = -12.16306420 Ry
estimated scf accuracy < 0.00000516 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.2 secs
total energy = -12.16306458 Ry
estimated scf accuracy < 0.00000131 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.2 secs
total energy = -12.16306481 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2465 -4.4007 -3.9000 -2.7101
highest occupied level (ev): -2.7101
! total energy = -12.16306484 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01206605 0.00218932 -0.09750615
atom 2 type 2 force = -0.00292708 0.00195861 -0.01508361
atom 3 type 2 force = 0.00247948 0.00769429 -0.01314576
atom 4 type 2 force = 0.00885344 -0.00169419 0.02718644
atom 5 type 2 force = 0.00366021 -0.01014803 -0.10318969
Total force = 0.147380 Total SCF correction = 0.000046
Entering Dynamics: iteration = 303
time = 0.0440 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515727196 9.4562140177 9.3365241985
H 11.4402157801 11.3788890615 9.1406861263
H 8.8179391736 8.6703342226 6.7883489974
H 6.9577556876 10.5137473056 9.8429200076
H 10.4972950137 7.0198797827 9.9153368520
kinetic energy (Ekin) = 0.01252322 Ry
temperature = 329.54324258 K
Ekin + Etot (const) = -12.15054162 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1250863210
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.3 secs
total energy = -12.16285194 Ry
estimated scf accuracy < 0.00000570 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.12E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.3 secs
total energy = -12.16285236 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.3 secs
total energy = -12.16285261 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2456 -4.4012 -3.8960 -2.7084
highest occupied level (ev): -2.7084
! total energy = -12.16285265 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01249614 0.00337869 -0.09735533
atom 2 type 2 force = -0.00339732 0.00148556 -0.01500802
atom 3 type 2 force = 0.00224517 0.00768464 -0.01353301
atom 4 type 2 force = 0.00978717 -0.00208434 0.02495238
atom 5 type 2 force = 0.00386112 -0.01046455 -0.10248024
Total force = 0.146565 Total SCF correction = 0.000053
Entering Dynamics: iteration = 304
time = 0.0441 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515749243 9.4561380437 9.3341052188
H 11.4406847817 11.3802194975 9.1338938871
H 8.8187831829 8.6691076651 6.7868666030
H 6.9558624681 10.5156108720 9.8400128398
H 10.4978132985 7.0200461447 9.9091641320
kinetic energy (Ekin) = 0.01329097 Ry
temperature = 349.74624224 K
Ekin + Etot (const) = -12.14956168 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2010543842
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.4 secs
total energy = -12.16259104 Ry
estimated scf accuracy < 0.00000637 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.96E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.4 secs
total energy = -12.16259151 Ry
estimated scf accuracy < 0.00000160 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.4 secs
total energy = -12.16259180 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.82E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2448 -4.4022 -3.8918 -2.7064
highest occupied level (ev): -2.7064
! total energy = -12.16259183 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01290814 0.00457987 -0.09727717
atom 2 type 2 force = -0.00386512 0.00101284 -0.01492317
atom 3 type 2 force = 0.00199310 0.00770868 -0.01389760
atom 4 type 2 force = 0.01069174 -0.00247804 0.02236015
atom 5 type 2 force = 0.00408842 -0.01082335 -0.09911134
Total force = 0.143955 Total SCF correction = 0.000061
Entering Dynamics: iteration = 305
time = 0.0443 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515725909 9.4560636798 9.3316520384
H 11.4411156173 11.3815599347 9.1269542899
H 8.8196468730 8.6679572266 6.7852469774
H 6.9540748235 10.5174499691 9.8373264659
H 10.4983719542 7.0201056322 9.9020127433
kinetic energy (Ekin) = 0.01416945 Ry
temperature = 372.86325485 K
Ekin + Etot (const) = -12.14842238 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2772306396
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.5 secs
total energy = -12.16228199 Ry
estimated scf accuracy < 0.00000710 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.5 secs
total energy = -12.16228253 Ry
estimated scf accuracy < 0.00000178 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.5 secs
total energy = -12.16228284 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2441 -4.4034 -3.8873 -2.7039
highest occupied level (ev): -2.7039
! total energy = -12.16228288 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01329722 0.00578381 -0.09727189
atom 2 type 2 force = -0.00432864 0.00054208 -0.01482921
atom 3 type 2 force = 0.00172487 0.00776534 -0.01423757
atom 4 type 2 force = 0.01156160 -0.00287252 0.01941237
atom 5 type 2 force = 0.00433938 -0.01121871 -0.09324196
Total force = 0.139766 Total SCF correction = 0.000068
Entering Dynamics: iteration = 306
time = 0.0444 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515655825 9.4559913494 9.3291646593
H 11.4415037100 11.3829057247 9.1198682627
H 8.8205275952 8.6668834664 6.7834867640
H 6.9524013433 10.5192607017 9.8348317782
H 10.4989734588 7.0200543413 9.8939406425
kinetic energy (Ekin) = 0.01513281 Ry
temperature = 398.21370933 K
Ekin + Etot (const) = -12.14715007 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.3527964007
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.6 secs
total energy = -12.16192683 Ry
estimated scf accuracy < 0.00000787 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.6 secs
total energy = -12.16192741 Ry
estimated scf accuracy < 0.00000201 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.6 secs
total energy = -12.16192777 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.42E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2434 -4.4049 -3.8828 -2.7010
highest occupied level (ev): -2.7010
! total energy = -12.16192782 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01365438 0.00698176 -0.09734119
atom 2 type 2 force = -0.00478993 0.00007241 -0.01472167
atom 3 type 2 force = 0.00144150 0.00785206 -0.01455301
atom 4 type 2 force = 0.01239441 -0.00326690 0.01611710
atom 5 type 2 force = 0.00460841 -0.01163932 -0.08514565
Total force = 0.134374 Total SCF correction = 0.000084
Entering Dynamics: iteration = 307
time = 0.0446 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515537734 9.4559214737 9.3266430571
H 11.4418445049 11.3842522297 9.1126368672
H 8.8214225514 8.6658872409 6.7815828476
H 6.9508502509 10.5210391754 9.8324962379
H 10.4996204689 7.0198881186 9.8850277763
kinetic energy (Ekin) = 0.01614764 Ry
temperature = 424.91854358 K
Ekin + Etot (const) = -12.14578017 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.4270112775
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.41E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.7 secs
total energy = -12.16152896 Ry
estimated scf accuracy < 0.00000865 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 17.7 secs
total energy = -12.16152963 Ry
estimated scf accuracy < 0.00000221 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.7 secs
total energy = -12.16153002 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.52E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2429 -4.4068 -3.8780 -2.6979
highest occupied level (ev): -2.6979
! total energy = -12.16153006 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01398325 0.00815485 -0.09747636
atom 2 type 2 force = -0.00523733 -0.00039003 -0.01461161
atom 3 type 2 force = 0.00114700 0.00796808 -0.01483808
atom 4 type 2 force = 0.01317938 -0.00365310 0.01249219
atom 5 type 2 force = 0.00489421 -0.01207981 -0.07519023
Total force = 0.128282 Total SCF correction = 0.000091
Entering Dynamics: iteration = 308
time = 0.0447 pico-seconds
Velocity rescaling: T ( 424.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4515389347 9.4558656277 9.3244900139
H 11.4420791416 11.3853797772 9.1064164161
H 8.8221858629 8.6651288442 6.7798365669
H 6.9496770868 10.5224974632 9.8306571568
H 10.5002124457 7.0196291688 9.8767962918
kinetic energy (Ekin) = 0.01219582 Ry
temperature = 320.92793655 K
Ekin + Etot (const) = -12.14933425 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9459189791
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.8 secs
total energy = -12.16115834 Ry
estimated scf accuracy < 0.00000686 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.58E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.8 secs
total energy = -12.16115888 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.8 secs
total energy = -12.16115918 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2424 -4.4085 -3.8738 -2.6949
highest occupied level (ev): -2.6949
! total energy = -12.16115923 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01421783 0.00910279 -0.09765526
atom 2 type 2 force = -0.00560203 -0.00076773 -0.01451532
atom 3 type 2 force = 0.00089439 0.00809006 -0.01503673
atom 4 type 2 force = 0.01378063 -0.00396597 0.00805381
atom 5 type 2 force = 0.00514483 -0.01245915 -0.06718456
Total force = 0.123784 Total SCF correction = 0.000067
Entering Dynamics: iteration = 309
time = 0.0448 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515190973 9.4558129822 9.3223026371
H 11.4422584614 11.3864997439 9.1000526342
H 8.8229580061 8.6644503322 6.7779418069
H 6.9486399986 10.5239165892 9.8288976025
H 10.5008552249 7.0192471920 9.8679013975
kinetic energy (Ekin) = 0.01306545 Ry
temperature = 343.81184423 K
Ekin + Etot (const) = -12.14809378 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0164118856
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.8 secs
total energy = -12.16075417 Ry
estimated scf accuracy < 0.00000738 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.23E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.8 secs
total energy = -12.16075476 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.8 secs
total energy = -12.16075509 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 17.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2421 -4.4105 -3.8696 -2.6916
highest occupied level (ev): -2.6916
! total energy = -12.16075514 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01440322 0.01000270 -0.09790385
atom 2 type 2 force = -0.00595795 -0.00114245 -0.01440439
atom 3 type 2 force = 0.00063110 0.00823474 -0.01521636
atom 4 type 2 force = 0.01433592 -0.00426976 0.00330739
atom 5 type 2 force = 0.00539416 -0.01282523 -0.05785860
Total force = 0.119217 Total SCF correction = 0.000078
Entering Dynamics: iteration = 310
time = 0.0450 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514941960 9.4557638533 9.3200808395
H 11.4423789497 11.3876084295 9.0935466171
H 8.8237363811 8.6638531337 6.7758967939
H 6.9477444696 10.5252935538 9.8271707069
H 10.5015512683 7.0187385732 9.8584351820
kinetic energy (Ekin) = 0.01392520 Ry
temperature = 366.43587118 K
Ekin + Etot (const) = -12.14682994 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0854894896
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.9 secs
total energy = -12.16032057 Ry
estimated scf accuracy < 0.00000797 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.97E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.9 secs
total energy = -12.16032124 Ry
estimated scf accuracy < 0.00000205 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.9 secs
total energy = -12.16032158 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2418 -4.4127 -3.8652 -2.6881
highest occupied level (ev): -2.6881
! total energy = -12.16032164 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01454441 0.01084797 -0.09820569
atom 2 type 2 force = -0.00630035 -0.00150641 -0.01429016
atom 3 type 2 force = 0.00036721 0.00839933 -0.01535202
atom 4 type 2 force = 0.01483043 -0.00455860 -0.00168464
atom 5 type 2 force = 0.00564713 -0.01318229 -0.04760255
Total force = 0.115071 Total SCF correction = 0.000072
Entering Dynamics: iteration = 311
time = 0.0451 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514641812 9.4557185384 9.3178245148
H 11.4424372256 11.3887022401 9.0868994926
H 8.8245183820 8.6633388738 6.7737001883
H 6.9469953827 10.5266255047 9.8254271764
H 10.5023030740 7.0180997867 9.8484989181
kinetic energy (Ekin) = 0.01474850 Ry
temperature = 388.10072983 K
Ekin + Etot (const) = -12.14557314 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1528415294
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.0 secs
total energy = -12.15986200 Ry
estimated scf accuracy < 0.00000836 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 18.0 secs
total energy = -12.15986274 Ry
estimated scf accuracy < 0.00000217 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.71E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.0 secs
total energy = -12.15986309 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2415 -4.4151 -3.8607 -2.6843
highest occupied level (ev): -2.6843
! total energy = -12.15986316 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01462402 0.01162050 -0.09857175
atom 2 type 2 force = -0.00662861 -0.00186227 -0.01416638
atom 3 type 2 force = 0.00010212 0.00857759 -0.01545651
atom 4 type 2 force = 0.01526172 -0.00482936 -0.00684797
atom 5 type 2 force = 0.00588878 -0.01350646 -0.03676296
Total force = 0.111793 Total SCF correction = 0.000074
Entering Dynamics: iteration = 312
time = 0.0453 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4514290249 9.4556773090 9.3155335344
H 11.4424300477 11.3897776619 9.0801124831
H 8.8253013913 8.6629093128 6.7713509584
H 6.9463969968 10.5279097685 9.8236160261
H 10.5031130280 7.0173276316 9.8381996405
kinetic energy (Ekin) = 0.01551333 Ry
temperature = 408.22683099 K
Ekin + Etot (const) = -12.14434983 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2182678984
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.1 secs
total energy = -12.15938334 Ry
estimated scf accuracy < 0.00000881 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 18.1 secs
total energy = -12.15938413 Ry
estimated scf accuracy < 0.00000229 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.1 secs
total energy = -12.15938450 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2413 -4.4176 -3.8561 -2.6803
highest occupied level (ev): -2.6803
! total energy = -12.15938457 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01464014 0.01230782 -0.09899412
atom 2 type 2 force = -0.00694046 -0.00220739 -0.01403593
atom 3 type 2 force = -0.00015956 0.00876706 -0.01552336
atom 4 type 2 force = 0.01562404 -0.00507813 -0.01209271
atom 5 type 2 force = 0.00611613 -0.01378936 -0.02570197
Total force = 0.109717 Total SCF correction = 0.000076
Entering Dynamics: iteration = 313
time = 0.0454 pico-seconds
Velocity rescaling: T ( 408.2K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4513937398 9.4556462920 9.3135347765
H 11.4423553612 11.3906777755 9.0741556907
H 8.8259710542 8.6626276394 6.7691837856
H 6.9460383062 10.5289605659 9.8219440003
H 10.5038677583 7.0165295358 9.8291167443
kinetic energy (Ekin) = 0.01194775 Ry
temperature = 314.40000041 K
Ekin + Etot (const) = -12.14743682 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8176806306
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.69E-08, avg # of iterations = 3.0
total cpu time spent up to now is 18.2 secs
total energy = -12.15895908 Ry
estimated scf accuracy < 0.00000730 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.13E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.2 secs
total energy = -12.15895980 Ry
estimated scf accuracy < 0.00000167 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.2 secs
total energy = -12.15896009 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2411 -4.4197 -3.8522 -2.6768
highest occupied level (ev): -2.6768
! total energy = -12.15896014 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01458392 0.01279971 -0.09942453
atom 2 type 2 force = -0.00718760 -0.00248450 -0.01392280
atom 3 type 2 force = -0.00037083 0.00893147 -0.01551815
atom 4 type 2 force = 0.01584476 -0.00526075 -0.01775226
atom 5 type 2 force = 0.00629760 -0.01398593 -0.01755447
Total force = 0.109414 Total SCF correction = 0.000096
Entering Dynamics: iteration = 314
time = 0.0456 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513533274 9.4556197752 9.3115010631
H 11.4422097012 11.3915533561 9.0680614184
H 8.8266370553 8.6624341593 6.7668633798
H 6.9458360738 10.5299594163 9.8200966809
H 10.5046846737 7.0155933368 9.8198605077
kinetic energy (Ekin) = 0.01248472 Ry
temperature = 328.53012738 K
Ekin + Etot (const) = -12.14647543 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8796531868
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.3 secs
total energy = -12.15852359 Ry
estimated scf accuracy < 0.00000677 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.3 secs
total energy = -12.15852429 Ry
estimated scf accuracy < 0.00000176 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.3 secs
total energy = -12.15852455 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2410 -4.4220 -3.8482 -2.6730
highest occupied level (ev): -2.6730
! total energy = -12.15852460 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01445560 0.01320237 -0.09989858
atom 2 type 2 force = -0.00741973 -0.00276648 -0.01378773
atom 3 type 2 force = -0.00058401 0.00910153 -0.01550835
atom 4 type 2 force = 0.01601507 -0.00542414 -0.02330626
atom 5 type 2 force = 0.00644428 -0.01411327 -0.00942229
Total force = 0.109991 Total SCF correction = 0.000062
Entering Dynamics: iteration = 315
time = 0.0457 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513078326 9.4555979000 9.3094322275
H 11.4419907755 11.3924016192 9.0618310000
H 8.8272972896 8.6623305516 6.7643898378
H 6.9457919811 10.5309047064 9.8180192252
H 10.5055652228 7.0145177772 9.8105112311
kinetic energy (Ekin) = 0.01297739 Ry
temperature = 341.49463497 K
Ekin + Etot (const) = -12.14554721 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9407960809
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.4 secs
total energy = -12.15807969 Ry
estimated scf accuracy < 0.00000743 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.29E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.4 secs
total energy = -12.15808040 Ry
estimated scf accuracy < 0.00000187 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.4 secs
total energy = -12.15808069 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2408 -4.4243 -3.8442 -2.6692
highest occupied level (ev): -2.6692
! total energy = -12.15808075 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01425085 0.01346139 -0.10041528
atom 2 type 2 force = -0.00762904 -0.00301736 -0.01366535
atom 3 type 2 force = -0.00077720 0.00927799 -0.01544466
atom 4 type 2 force = 0.01608868 -0.00554790 -0.02860522
atom 5 type 2 force = 0.00656841 -0.01417412 -0.00151696
Total force = 0.111360 Total SCF correction = 0.000069
Entering Dynamics: iteration = 316
time = 0.0459 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4512573276 9.4555807576 9.3073280880
H 11.4416965173 11.3932200876 9.0554656439
H 8.8279498495 8.6623185588 6.7617637884
H 6.9459067551 10.5317952140 9.8156593091
H 10.5065106312 7.0133022562 9.8011469754
kinetic energy (Ekin) = 0.01342691 Ry
temperature = 353.32363412 K
Ekin + Etot (const) = -12.14465384 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0010905865
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.5 secs
total energy = -12.15763024 Ry
estimated scf accuracy < 0.00000749 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.5 secs
total energy = -12.15763099 Ry
estimated scf accuracy < 0.00000190 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.5 secs
total energy = -12.15763128 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2407 -4.4266 -3.8401 -2.6652
highest occupied level (ev): -2.6652
! total energy = -12.15763134 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01396436 0.01361600 -0.10098727
atom 2 type 2 force = -0.00781728 -0.00326154 -0.01353043
atom 3 type 2 force = -0.00095748 0.00944744 -0.01534317
atom 4 type 2 force = 0.01608116 -0.00564080 -0.03350753
atom 5 type 2 force = 0.00665796 -0.01416109 0.00601305
Total force = 0.113373 Total SCF correction = 0.000067
Entering Dynamics: iteration = 317
time = 0.0460 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4512019130 9.4555684022 9.3051884436
H 11.4413250679 11.3940063502 9.0489666824
H 8.8285929548 8.6623998542 6.7589862338
H 6.9461803215 10.5326300219 9.8129685249
H 10.5075217833 7.0119469023 9.7918420953
kinetic energy (Ekin) = 0.01383829 Ry
temperature = 364.14887309 K
Ekin + Etot (const) = -12.14379305 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0605286151
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.6 secs
total energy = -12.15717783 Ry
estimated scf accuracy < 0.00000767 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.58E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.6 secs
total energy = -12.15717861 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.6 secs
total energy = -12.15717891 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2406 -4.4289 -3.8361 -2.6611
highest occupied level (ev): -2.6611
! total energy = -12.15717897 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01359342 0.01364397 -0.10160861
atom 2 type 2 force = -0.00798318 -0.00349109 -0.01339048
atom 3 type 2 force = -0.00111993 0.00961039 -0.01520130
atom 4 type 2 force = 0.01598515 -0.00569683 -0.03787238
atom 5 type 2 force = 0.00671138 -0.01406645 0.01304738
Total force = 0.115804 Total SCF correction = 0.000067
Entering Dynamics: iteration = 318
time = 0.0462 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4511417193 9.4555608438 9.3030130757
H 11.4408747890 11.3947581402 9.0423354975
H 8.8292250014 8.6625760467 6.7560585750
H 6.9466117324 10.5334085769 9.8099037722
H 10.5085992065 7.0104526502 9.7826660507
kinetic energy (Ekin) = 0.01421936 Ry
temperature = 374.17655696 K
Ekin + Etot (const) = -12.14295961 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1191000049
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.7 secs
total energy = -12.15672491 Ry
estimated scf accuracy < 0.00000781 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.77E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.7 secs
total energy = -12.15672570 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.7 secs
total energy = -12.15672601 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2404 -4.4311 -3.8321 -2.6570
highest occupied level (ev): -2.6570
! total energy = -12.15672607 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01313412 0.01354884 -0.10227379
atom 2 type 2 force = -0.00812851 -0.00371009 -0.01324252
atom 3 type 2 force = -0.00126242 0.00976228 -0.01502306
atom 4 type 2 force = 0.01580017 -0.00571576 -0.04156834
atom 5 type 2 force = 0.00672488 -0.01388528 0.01949652
Total force = 0.118415 Total SCF correction = 0.000065
Entering Dynamics: iteration = 319
time = 0.0463 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4510769078 9.4555580489 9.3008017506
H 11.4403442457 11.3954732952 9.0355735501
H 8.8298445824 8.6628486363 6.7529825719
H 6.9471991609 10.5341306919 9.8064285554
H 10.5097430341 7.0088212887 9.7736825232
kinetic energy (Ekin) = 0.01457981 Ry
temperature = 383.66166019 K
Ekin + Etot (const) = -12.14214626 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1767818638
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.8 secs
total energy = -12.15627371 Ry
estimated scf accuracy < 0.00000800 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 1.0
total cpu time spent up to now is 18.8 secs
total energy = -12.15627452 Ry
estimated scf accuracy < 0.00000204 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.8 secs
total energy = -12.15627483 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.04E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2403 -4.4333 -3.8281 -2.6529
highest occupied level (ev): -2.6529
! total energy = -12.15627489 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01258780 0.01331937 -0.10300008
atom 2 type 2 force = -0.00824635 -0.00391045 -0.01308873
atom 3 type 2 force = -0.00138404 0.00990050 -0.01479966
atom 4 type 2 force = 0.01552069 -0.00569323 -0.04447033
atom 5 type 2 force = 0.00669751 -0.01361619 0.02530839
Total force = 0.120996 Total SCF correction = 0.000066
Entering Dynamics: iteration = 320
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4510076708 9.4555599368 9.2985542128
H 11.4397322742 11.3961498366 9.0286823589
H 8.8304504967 8.6632189877 6.7497604305
H 6.9479398476 10.5347965895 9.8025142191
H 10.5109529959 7.0070554751 9.7649489019
kinetic energy (Ekin) = 0.01492999 Ry
temperature = 392.87644797 K
Ekin + Etot (const) = -12.14134490 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2335309128
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.8 secs
total energy = -12.15582629 Ry
estimated scf accuracy < 0.00000816 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 18.8 secs
total energy = -12.15582711 Ry
estimated scf accuracy < 0.00000208 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.8 secs
total energy = -12.15582744 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2402 -4.4355 -3.8242 -2.6487
highest occupied level (ev): -2.6487
! total energy = -12.15582750 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01195362 0.01294450 -0.10376128
atom 2 type 2 force = -0.00834060 -0.00409280 -0.01293494
atom 3 type 2 force = -0.00148045 0.01002597 -0.01453868
atom 4 type 2 force = 0.01514766 -0.00562725 -0.04648883
atom 5 type 2 force = 0.00662701 -0.01325042 0.03044847
Total force = 0.123343 Total SCF correction = 0.000066
Entering Dynamics: iteration = 321
time = 0.0466 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4509342311 9.4555663757 9.2962701948
H 11.4390379440 11.3967859640 9.0216634424
H 8.8310417923 8.6636883400 6.7463947279
H 6.9488301089 10.5354069212 9.7981408318
H 10.5122283957 7.0051588210 9.7565159421
kinetic energy (Ekin) = 0.01527980 Ry
temperature = 402.08164531 K
Ekin + Etot (const) = -12.14054769 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2892794737
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 18.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.9 secs
total energy = -12.15538455 Ry
estimated scf accuracy < 0.00000831 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 18.9 secs
total energy = -12.15538538 Ry
estimated scf accuracy < 0.00000212 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.9 secs
total energy = -12.15538572 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.13E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2401 -4.4376 -3.8202 -2.6446
highest occupied level (ev): -2.6446
! total energy = -12.15538578 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01123132 0.01243275 -0.10456497
atom 2 type 2 force = -0.00840978 -0.00425858 -0.01277712
atom 3 type 2 force = -0.00155201 0.01013395 -0.01423904
atom 4 type 2 force = 0.01468100 -0.00551811 -0.04755125
atom 5 type 2 force = 0.00651211 -0.01279002 0.03490996
Total force = 0.125325 Total SCF correction = 0.000067
Entering Dynamics: iteration = 322
time = 0.0467 pico-seconds
Velocity rescaling: T ( 402.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4508668467 9.4555763086 9.2942605412
H 11.4383551531 11.3972933875 9.0154744708
H 8.8315372169 8.6641938246 6.7433468963
H 6.9497440661 10.5358796257 9.7938936423
H 10.5133943649 7.0033942336 9.7495764303
kinetic energy (Ekin) = 0.01168914 Ry
temperature = 307.59481505 K
Ekin + Etot (const) = -12.14369664 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8921104120
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.72E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.0 secs
total energy = -12.15501149 Ry
estimated scf accuracy < 0.00000636 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.95E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.0 secs
total energy = -12.15501211 Ry
estimated scf accuracy < 0.00000163 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.0 secs
total energy = -12.15501237 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2400 -4.4393 -3.8169 -2.6411
highest occupied level (ev): -2.6411
! total energy = -12.15501241 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01052345 0.01185424 -0.10529693
atom 2 type 2 force = -0.00844403 -0.00438338 -0.01263992
atom 3 type 2 force = -0.00158713 0.01020903 -0.01393839
atom 4 type 2 force = 0.01418523 -0.00537947 -0.04888440
atom 5 type 2 force = 0.00636939 -0.01230042 0.03732723
Total force = 0.126866 Total SCF correction = 0.000061
Entering Dynamics: iteration = 323
time = 0.0469 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4507957624 9.4555904092 9.2922138675
H 11.4375889821 11.3977575275 9.0091606872
H 8.8320169695 8.6648001176 6.7401614310
H 6.9507980945 10.5362992110 9.7891637469
H 10.5146232282 7.0015081864 9.7430055039
kinetic energy (Ekin) = 0.01202512 Ry
temperature = 316.43613645 K
Ekin + Etot (const) = -12.14298729 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9460456912
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.1 secs
total energy = -12.15464656 Ry
estimated scf accuracy < 0.00000655 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.1 secs
total energy = -12.15464718 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.1 secs
total energy = -12.15464745 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2398 -4.4410 -3.8136 -2.6377
highest occupied level (ev): -2.6377
! total energy = -12.15464750 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00973066 0.01114507 -0.10606956
atom 2 type 2 force = -0.00845199 -0.00449131 -0.01249663
atom 3 type 2 force = -0.00159706 0.01026205 -0.01360525
atom 4 type 2 force = 0.01359751 -0.00519799 -0.04918995
atom 5 type 2 force = 0.00618219 -0.01171782 0.03921414
Total force = 0.127888 Total SCF correction = 0.000064
Entering Dynamics: iteration = 324
time = 0.0470 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4507212570 9.4556084281 9.2901299021
H 11.4367393525 11.3981773185 9.0027235063
H 8.8324809520 8.6655077426 6.7368416215
H 6.9519863908 10.5366674690 9.7839481283
H 10.5159131372 6.9995064323 9.7368217952
kinetic energy (Ekin) = 0.01239880 Ry
temperature = 326.26926426 K
Ekin + Etot (const) = -12.14224870 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9995918749
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.2 secs
total energy = -12.15429012 Ry
estimated scf accuracy < 0.00000679 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.2 secs
total energy = -12.15429075 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.2 secs
total energy = -12.15429104 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.77E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2397 -4.4425 -3.8103 -2.6344
highest occupied level (ev): -2.6344
! total energy = -12.15429108 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00885777 0.01030793 -0.10687826
atom 2 type 2 force = -0.00843374 -0.00458114 -0.01235040
atom 3 type 2 force = -0.00158076 0.01029338 -0.01323702
atom 4 type 2 force = 0.01291995 -0.00497313 -0.04845539
atom 5 type 2 force = 0.00595232 -0.01104704 0.04058177
Total force = 0.128374 Total SCF correction = 0.000068
Entering Dynamics: iteration = 325
time = 0.0472 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4506436374 9.4556300711 9.2880083605
H 11.4358064444 11.3985518732 8.9961643721
H 8.8329293253 8.6663170089 6.7333911038
H 6.9533022642 10.5369866202 9.7782540399
H 10.5172618220 6.9973955948 9.7310388086
kinetic energy (Ekin) = 0.01281031 Ry
temperature = 337.09804648 K
Ekin + Etot (const) = -12.14148077 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0525581019
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.3 secs
total energy = -12.15394229 Ry
estimated scf accuracy < 0.00000705 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.82E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.3 secs
total energy = -12.15394294 Ry
estimated scf accuracy < 0.00000180 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.3 secs
total energy = -12.15394324 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.84E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2396 -4.4440 -3.8071 -2.6312
highest occupied level (ev): -2.6312
! total energy = -12.15394328 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00790874 0.00934796 -0.10772012
atom 2 type 2 force = -0.00838932 -0.00465266 -0.01220159
atom 3 type 2 force = -0.00153866 0.01030224 -0.01283526
atom 4 type 2 force = 0.01215546 -0.00470572 -0.04670350
atom 5 type 2 force = 0.00568126 -0.01029182 0.04144302
Total force = 0.128353 Total SCF correction = 0.000072
Entering Dynamics: iteration = 326
time = 0.0473 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4505632373 9.4556550006 9.2858489468
H 11.4347906965 11.3988804856 8.9894847541
H 8.8333625054 8.6672280041 6.7298138452
H 6.9547381661 10.5372593050 9.7720987808
H 10.5186666059 6.9951831314 9.7256650487
kinetic energy (Ekin) = 0.01325696 Ry
temperature = 348.85129284 K
Ekin + Etot (const) = -12.14068633 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1047499918
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.4 secs
total energy = -12.15360328 Ry
estimated scf accuracy < 0.00000735 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.18E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.4 secs
total energy = -12.15360395 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.4 secs
total energy = -12.15360426 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2395 -4.4454 -3.8038 -2.6282
highest occupied level (ev): -2.6282
! total energy = -12.15360431 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00688852 0.00827139 -0.10859165
atom 2 type 2 force = -0.00831885 -0.00470568 -0.01205059
atom 3 type 2 force = -0.00147161 0.01028816 -0.01240164
atom 4 type 2 force = 0.01130800 -0.00439710 -0.04399165
atom 5 type 2 force = 0.00537097 -0.00945676 0.04180795
Total force = 0.127887 Total SCF correction = 0.000076
Entering Dynamics: iteration = 327
time = 0.0475 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4504804153 9.4556828382 9.2836513546
H 11.4336928047 11.3991626320 8.9826861432
H 8.8337811541 8.6682405891 6.7261141275
H 6.9562857281 10.5374885708 9.7655091288
H 10.5201244253 6.9928772877 9.7207041187
kinetic energy (Ekin) = 0.01373346 Ry
temperature = 361.39027555 K
Ekin + Etot (const) = -12.13987085 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.1559834359
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.86E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.5 secs
total energy = -12.15327343 Ry
estimated scf accuracy < 0.00000766 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.5 secs
total energy = -12.15327411 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.5 secs
total energy = -12.15327444 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2394 -4.4467 -3.8006 -2.6253
highest occupied level (ev): -2.6253
! total energy = -12.15327449 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00580296 0.00708546 -0.10948887
atom 2 type 2 force = -0.00822256 -0.00474008 -0.01189779
atom 3 type 2 force = -0.00138088 0.01025090 -0.01193795
atom 4 type 2 force = 0.01038253 -0.00404915 -0.04040828
atom 5 type 2 force = 0.00502387 -0.00854713 0.04168255
Total force = 0.127065 Total SCF correction = 0.000080
Entering Dynamics: iteration = 328
time = 0.0476 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4503955531 9.4557131669 9.2814152684
H 11.4325137197 11.3993979728 8.9757700483
H 8.8341861674 8.6693543960 6.7222965291
H 6.9579358118 10.5376778536 9.7585204678
H 10.5216318525 6.9904870460 9.7161547804
kinetic energy (Ekin) = 0.01423249 Ry
temperature = 374.52208051 K
Ekin + Etot (const) = -12.13904200 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2060980469
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.6 secs
total energy = -12.15295315 Ry
estimated scf accuracy < 0.00000799 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.99E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.6 secs
total energy = -12.15295386 Ry
estimated scf accuracy < 0.00000203 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.6 secs
total energy = -12.15295420 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2393 -4.4480 -3.7973 -2.6226
highest occupied level (ev): -2.6226
! total energy = -12.15295425 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00465826 0.00579774 -0.11040749
atom 2 type 2 force = -0.00810075 -0.00475563 -0.01174370
atom 3 type 2 force = -0.00126815 0.01019079 -0.01144601
atom 4 type 2 force = 0.00938476 -0.00366433 -0.03606721
atom 5 type 2 force = 0.00464239 -0.00756858 0.04106799
Total force = 0.125998 Total SCF correction = 0.000083
Entering Dynamics: iteration = 329
time = 0.0477 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4503090532 9.4557455340 9.2791403653
H 11.4312546444 11.3995863545 8.9687379909
H 8.8345786585 8.6705688312 6.7183659079
H 6.9596785647 10.5378309532 9.7511756634
H 10.5231851208 6.9880220687 9.7120109655
kinetic energy (Ekin) = 0.01474531 Ry
temperature = 388.01673814 K
Ekin + Etot (const) = -12.13820894 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.2549693139
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.7 secs
total energy = -12.15264302 Ry
estimated scf accuracy < 0.00000832 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.7 secs
total energy = -12.15264375 Ry
estimated scf accuracy < 0.00000212 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.7 secs
total energy = -12.15264410 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.18E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2392 -4.4492 -3.7940 -2.6201
highest occupied level (ev): -2.6201
! total energy = -12.15264416 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00346276 0.00441832 -0.11134248
atom 2 type 2 force = -0.00795397 -0.00475258 -0.01158841
atom 3 type 2 force = -0.00113545 0.01010750 -0.01092812
atom 4 type 2 force = 0.00832190 -0.00324533 -0.03110251
atom 5 type 2 force = 0.00423028 -0.00652791 0.03996144
Total force = 0.124805 Total SCF correction = 0.000086
Entering Dynamics: iteration = 330
time = 0.0479 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4502213358 9.4557794544 9.2768263166
H 11.4299170280 11.3997278072 8.9615915046
H 8.8349599376 8.6718830723 6.7143273777
H 6.9615034917 10.5379520069 9.7435237391
H 10.5247801607 6.9854926321 9.7082617472
kinetic energy (Ekin) = 0.01526250 Ry
temperature = 401.62627027 K
Ekin + Etot (const) = -12.13738166 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.3025186583
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.8 secs
total energy = -12.15234366 Ry
estimated scf accuracy < 0.00000864 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.8 secs
total energy = -12.15234440 Ry
estimated scf accuracy < 0.00000220 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.8 secs
total energy = -12.15234477 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2391 -4.4503 -3.7907 -2.6178
highest occupied level (ev): -2.6178
! total energy = -12.15234483 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00222420 0.00295622 -0.11228918
atom 2 type 2 force = -0.00778269 -0.00473072 -0.01143244
atom 3 type 2 force = -0.00098507 0.01000187 -0.01038628
atom 4 type 2 force = 0.00720121 -0.00279540 -0.02565924
atom 5 type 2 force = 0.00379075 -0.00543198 0.03835593
Total force = 0.123605 Total SCF correction = 0.000089
Entering Dynamics: iteration = 331
time = 0.0480 pico-seconds
Velocity rescaling: T ( 401.6K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4501447424 9.4558098101 9.2747868746
H 11.4286841163 11.3998033473 8.9553021200
H 8.8352797387 8.6731176947 6.7107344374
H 6.9631518298 10.5380290271 9.7366570378
H 10.5261961378 6.9832528774 9.7054001527
kinetic energy (Ekin) = 0.01181288 Ry
temperature = 310.85105362 K
Ekin + Etot (const) = -12.14053195 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8972896246
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 19.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.9 secs
total energy = -12.15209857 Ry
estimated scf accuracy < 0.00000674 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.9 secs
total energy = -12.15209913 Ry
estimated scf accuracy < 0.00000171 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.9 secs
total energy = -12.15209942 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.77E-09, avg # of iterations = 1.0
total cpu time spent up to now is 19.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2390 -4.4512 -3.7878 -2.6161
highest occupied level (ev): -2.6161
! total energy = -12.15209947 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00112273 0.00161904 -0.11311220
atom 2 type 2 force = -0.00761128 -0.00469190 -0.01130090
atom 3 type 2 force = -0.00083981 0.00989196 -0.00989208
atom 4 type 2 force = 0.00618467 -0.00237799 -0.02183941
atom 5 type 2 force = 0.00338914 -0.00444110 0.03565269
Total force = 0.122579 Total SCF correction = 0.000077
Entering Dynamics: iteration = 332
time = 0.0482 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500677541 9.4558407351 9.2727076648
H 11.4273760475 11.3998325576 8.9489011454
H 8.8355912473 8.6744499947 6.7070438184
H 6.9648612381 10.5380825659 9.7295746846
H 10.5276455807 6.9809692694 9.7028906084
kinetic energy (Ekin) = 0.01225561 Ry
temperature = 322.50119769 K
Ekin + Etot (const) = -12.13984386 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9426464595
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.0 secs
total energy = -12.15186628 Ry
estimated scf accuracy < 0.00000693 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.0 secs
total energy = -12.15186686 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.0 secs
total energy = -12.15186716 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.82E-09, avg # of iterations = 1.0
total cpu time spent up to now is 20.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2389 -4.4521 -3.7849 -2.6146
highest occupied level (ev): -2.6146
! total energy = -12.15186720 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000746 0.00021681 -0.11394173
atom 2 type 2 force = -0.00741509 -0.00463471 -0.01116545
atom 3 type 2 force = -0.00068157 0.00975919 -0.00938229
atom 4 type 2 force = 0.00512475 -0.00193837 -0.01769114
atom 5 type 2 force = 0.00296446 -0.00340292 0.03239208
Total force = 0.121574 Total SCF correction = 0.000078
Entering Dynamics: iteration = 333
time = 0.0483 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4499907686 9.4558717363 9.2705883955
H 11.4259947587 11.3998160026 8.9423899183
H 8.8358960256 8.6758786612 6.7032605544
H 6.9666212504 10.5381169644 9.7223176414
H 10.5291242960 6.9786520595 9.7007009177
kinetic energy (Ekin) = 0.01269893 Ry
temperature = 334.16715170 K
Ekin + Etot (const) = -12.13916827 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9876990416
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.1 secs
total energy = -12.15164620 Ry
estimated scf accuracy < 0.00000720 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.1 secs
total energy = -12.15164679 Ry
estimated scf accuracy < 0.00000183 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.1 secs
total energy = -12.15164710 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2388 -4.4529 -3.7819 -2.6134
highest occupied level (ev): -2.6134
! total energy = -12.15164715 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00115542 -0.00123805 -0.11477087
atom 2 type 2 force = -0.00719580 -0.00455929 -0.01102915
atom 3 type 2 force = -0.00051245 0.00960652 -0.00885507
atom 4 type 2 force = 0.00402945 -0.00147660 -0.01332039
atom 5 type 2 force = 0.00252338 -0.00233258 0.02856567
Total force = 0.120682 Total SCF correction = 0.000079
Entering Dynamics: iteration = 334
time = 0.0485 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4499141892 9.4559023023 9.2684287752
H 11.4245424155 11.3997544272 8.9357697845
H 8.8361957438 8.6774021867 6.6993898517
H 6.9684210513 10.5381367823 9.7149290668
H 10.5306279283 6.9763118167 9.6987932970
kinetic energy (Ekin) = 0.01313579 Ry
temperature = 345.66282799 K
Ekin + Etot (const) = -12.13851136 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0325487301
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.2 secs
total energy = -12.15143735 Ry
estimated scf accuracy < 0.00000742 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.28E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.2 secs
total energy = -12.15143796 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.2 secs
total energy = -12.15143828 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.96E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2387 -4.4537 -3.7788 -2.6124
highest occupied level (ev): -2.6124
! total energy = -12.15143833 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00231369 -0.00273779 -0.11559905
atom 2 type 2 force = -0.00695464 -0.00446485 -0.01089361
atom 3 type 2 force = -0.00033523 0.00943679 -0.00831368
atom 4 type 2 force = 0.00290731 -0.00099998 -0.00882474
atom 5 type 2 force = 0.00206887 -0.00123417 0.02417644
Total force = 0.119995 Total SCF correction = 0.000080
Entering Dynamics: iteration = 335
time = 0.0486 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4498384233 9.4559319056 9.2662285128
H 11.4230213991 11.3996487640 8.9290420825
H 8.8364921518 8.6790188952 6.6954370559
H 6.9702495602 10.5381467259 9.7074533529
H 10.5321519895 6.9739593872 9.6971244050
kinetic energy (Ekin) = 0.01355998 Ry
temperature = 356.82531880 K
Ekin + Etot (const) = -12.13787835 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0773358148
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.2 secs
total energy = -12.15123862 Ry
estimated scf accuracy < 0.00000762 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.52E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.2 secs
total energy = -12.15123924 Ry
estimated scf accuracy < 0.00000194 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
total energy = -12.15123956 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2386 -4.4544 -3.7757 -2.6117
highest occupied level (ev): -2.6117
! total energy = -12.15123962 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00347385 -0.00427045 -0.11642229
atom 2 type 2 force = -0.00669236 -0.00435211 -0.01075829
atom 3 type 2 force = -0.00015248 0.00925109 -0.00776029
atom 4 type 2 force = 0.00176551 -0.00051052 -0.00429987
atom 5 type 2 force = 0.00160549 -0.00011801 0.01923589
Total force = 0.119600 Total SCF correction = 0.000081
Entering Dynamics: iteration = 336
time = 0.0488 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497638787 9.4559600076 9.2639873188
H 11.4214342994 11.3995001262 8.9222081483
H 8.8367870541 8.6807269529 6.6914076316
H 6.9720955025 10.5381516285 9.6999351801
H 10.5336919041 6.9716057924 9.6956454567
kinetic energy (Ekin) = 0.01396652 Ry
temperature = 367.52310923 K
Ekin + Etot (const) = -12.13727310 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.1222344697
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
total energy = -12.15104872 Ry
estimated scf accuracy < 0.00000778 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.73E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.3 secs
total energy = -12.15104934 Ry
estimated scf accuracy < 0.00000198 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
total energy = -12.15104968 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2386 -4.4551 -3.7724 -2.6112
highest occupied level (ev): -2.6112
! total energy = -12.15104973 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00462745 -0.00582481 -0.11723806
atom 2 type 2 force = -0.00641002 -0.00422147 -0.01062335
atom 3 type 2 force = 0.00003298 0.00905131 -0.00719755
atom 4 type 2 force = 0.00061210 -0.00001217 0.00016723
atom 5 type 2 force = 0.00113749 0.00100714 0.01377305
Total force = 0.119574 Total SCF correction = 0.000081
Entering Dynamics: iteration = 337
time = 0.0489 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496909610 9.4559860617 9.2617049063
H 11.4197839044 11.3993098037 8.9152693146
H 8.8370822820 8.6825243873 6.6873071356
H 6.9739474889 10.5381564109 9.6924186587
H 10.5352430507 6.9692621425 9.6943025095
kinetic energy (Ekin) = 0.01435188 Ry
temperature = 377.66367781 K
Ekin + Etot (const) = -12.13669786 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.1674451323
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.4 secs
total energy = -12.15086624 Ry
estimated scf accuracy < 0.00000792 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.90E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
total energy = -12.15086687 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.4 secs
total energy = -12.15086721 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2385 -4.4559 -3.7691 -2.6109
highest occupied level (ev): -2.6109
! total energy = -12.15086727 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00576008 -0.00739597 -0.11803084
atom 2 type 2 force = -0.00610597 -0.00407349 -0.01049461
atom 3 type 2 force = 0.00021804 0.00884409 -0.00662902
atom 4 type 2 force = -0.00054224 0.00049293 0.00449614
atom 5 type 2 force = 0.00067009 0.00213243 0.00783296
Total force = 0.119969 Total SCF correction = 0.000080
Entering Dynamics: iteration = 338
time = 0.0491 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496200684 9.4560095156 9.2593809968
H 11.4180732163 11.3990792578 8.9082268526
H 8.8373796630 8.6844091520 6.6831411817
H 6.9757941211 10.5381660607 9.6849465342
H 10.5368008141 6.9669395492 9.6930369084
kinetic energy (Ekin) = 0.01471428 Ry
temperature = 387.20014392 K
Ekin + Etot (const) = -12.13615299 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.2131846414
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.5 secs
total energy = -12.15068956 Ry
estimated scf accuracy < 0.00000799 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.99E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.5 secs
total energy = -12.15069020 Ry
estimated scf accuracy < 0.00000204 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.5 secs
total energy = -12.15069054 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2384 -4.4566 -3.7657 -2.6108
highest occupied level (ev): -2.6108
! total energy = -12.15069060 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00687533 -0.00895950 -0.11882588
atom 2 type 2 force = -0.00578708 -0.00390858 -0.01036060
atom 3 type 2 force = 0.00040050 0.00862234 -0.00558538
atom 4 type 2 force = -0.00169448 0.00099661 0.00862739
atom 5 type 2 force = 0.00020572 0.00324913 0.00149380
Total force = 0.120831 Total SCF correction = 0.000080
Entering Dynamics: iteration = 339
time = 0.0492 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4495515931 9.4560298194 9.2570153106
H 11.4163053841 11.3988101169 8.9010820854
H 8.8376809987 8.6863790576 6.6789200752
H 6.9776240213 10.5381855516 9.6775596003
H 10.5383606089 6.9646490393 9.6917860576
kinetic energy (Ekin) = 0.01505281 Ry
temperature = 396.10835045 K
Ekin + Etot (const) = -12.13563779 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.2595863999
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.72E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.6 secs
total energy = -12.15051692 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 20.6 secs
total energy = -12.15051756 Ry
estimated scf accuracy < 0.00000206 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.6 secs
total energy = -12.15051790 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2384 -4.4574 -3.7623 -2.6110
highest occupied level (ev): -2.6110
! total energy = -12.15051796 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00795909 -0.01051007 -0.11960677
atom 2 type 2 force = -0.00545181 -0.00372736 -0.01022706
atom 3 type 2 force = 0.00057691 0.00839263 -0.00289781
atom 4 type 2 force = -0.00283392 0.00149677 0.01250294
atom 5 type 2 force = -0.00025026 0.00434803 -0.00515281
Total force = 0.122144 Total SCF correction = 0.000080
Entering Dynamics: iteration = 340
time = 0.0493 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4494859160 9.4560464282 9.2546075732
H 11.4144837183 11.3985041704 8.8938363318
H 8.8379880310 8.6884318356 6.6746703545
H 6.9794259380 10.5382198221 9.6702961259
H 10.5399179325 6.9624014637 9.6904843258
kinetic energy (Ekin) = 0.01536496 Ry
temperature = 404.32242356 K
Ekin + Etot (const) = -12.13515300 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.3064674358
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.7 secs
total energy = -12.15034635 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 20.7 secs
total energy = -12.15034698 Ry
estimated scf accuracy < 0.00000206 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.7 secs
total energy = -12.15034733 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2384 -4.4581 -3.7587 -2.6113
highest occupied level (ev): -2.6113
! total energy = -12.15034738 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00900248 -0.01203644 -0.12036508
atom 2 type 2 force = -0.00510026 -0.00352910 -0.01009434
atom 3 type 2 force = 0.00074310 0.00815565 0.00149260
atom 4 type 2 force = -0.00395212 0.00199027 0.01607901
atom 5 type 2 force = -0.00069320 0.00541963 -0.01198586
Total force = 0.123996 Total SCF correction = 0.000078
Entering Dynamics: iteration = 341
time = 0.0495 pico-seconds
Velocity rescaling: T ( 404.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4494325079 9.4560565030 9.2524912693
H 11.4128642026 11.3982057851 8.8874952808
H 8.8382598414 8.6902805979 6.6710244524
H 6.9809390550 10.5382689950 9.6641982577
H 10.5412525409 6.9605189543 9.6892446814
kinetic energy (Ekin) = 0.01162616 Ry
temperature = 305.93753909 K
Ekin + Etot (const) = -12.13872123 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8918016902
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.75E-08, avg # of iterations = 3.0
total cpu time spent up to now is 20.8 secs
total energy = -12.15020153 Ry
estimated scf accuracy < 0.00000633 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.91E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.8 secs
total energy = -12.15020208 Ry
estimated scf accuracy < 0.00000146 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.8 secs
total energy = -12.15020235 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2384 -4.4588 -3.7557 -2.6117
highest occupied level (ev): -2.6117
! total energy = -12.15020239 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00986103 -0.01330724 -0.12097655
atom 2 type 2 force = -0.00479124 -0.00334587 -0.00998601
atom 3 type 2 force = 0.00086949 0.00794796 0.00707557
atom 4 type 2 force = -0.00488343 0.00240496 0.01788795
atom 5 type 2 force = -0.00105584 0.00630019 -0.01916217
Total force = 0.126155 Total SCF correction = 0.000062
Entering Dynamics: iteration = 342
time = 0.0496 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4493825667 9.4560618992 9.2503324327
H 11.4111973761 11.3978743612 8.8810556236
H 8.8385402375 8.6922078418 6.6674484175
H 6.9824039509 10.5383419155 9.6582770230
H 10.5425767234 6.9586986556 9.6878158213
kinetic energy (Ekin) = 0.01185049 Ry
temperature = 311.84076176 K
Ekin + Etot (const) = -12.13835190 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9386832313
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 3.0
total cpu time spent up to now is 20.9 secs
total energy = -12.15005574 Ry
estimated scf accuracy < 0.00000614 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.67E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.9 secs
total energy = -12.15005630 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.9 secs
total energy = -12.15005655 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2385 -4.4596 -3.7526 -2.6123
highest occupied level (ev): -2.6123
! total energy = -12.15005660 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01067253 -0.01452841 -0.12153640
atom 2 type 2 force = -0.00446260 -0.00314722 -0.00987225
atom 3 type 2 force = 0.00097612 0.00772586 0.01403739
atom 4 type 2 force = -0.00578462 0.00280176 0.01942597
atom 5 type 2 force = -0.00140143 0.00714802 -0.02624520
Total force = 0.129002 Total SCF correction = 0.000060
Entering Dynamics: iteration = 343
time = 0.0498 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4493363778 9.4560621875 9.2481308665
H 11.4094864839 11.3975118602 8.8745184834
H 8.8388302721 8.6942113742 6.6640109940
H 6.9838117269 10.5384425018 9.6525476088
H 10.5438870676 6.9569489396 9.6861278046
kinetic energy (Ekin) = 0.01206317 Ry
temperature = 317.43728889 K
Ekin + Etot (const) = -12.13799343 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9854366762
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.54E-08, avg # of iterations = 3.0
total cpu time spent up to now is 21.0 secs
total energy = -12.14990583 Ry
estimated scf accuracy < 0.00000606 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.58E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.0 secs
total energy = -12.14990638 Ry
estimated scf accuracy < 0.00000141 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.0 secs
total energy = -12.14990664 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2387 -4.4604 -3.7495 -2.6132
highest occupied level (ev): -2.6132
! total energy = -12.14990668 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01143719 -0.01568252 -0.12201701
atom 2 type 2 force = -0.00412247 -0.00293503 -0.00975917
atom 3 type 2 force = 0.00105554 0.00749079 0.02224678
atom 4 type 2 force = -0.00664675 0.00318063 0.02067644
atom 5 type 2 force = -0.00172350 0.00794613 -0.03304337
Total force = 0.132581 Total SCF correction = 0.000059
Entering Dynamics: iteration = 344
time = 0.0499 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4492942099 9.4560569622 9.2458864017
H 11.4077348846 11.3971203774 8.8678849769
H 8.8391307297 8.6962888740 6.6607932450
H 6.9851538700 10.5385744951 9.6470223628
H 10.5451803932 6.9552776872 9.6841135032
kinetic energy (Ekin) = 0.01226895 Ry
temperature = 322.85242629 K
Ekin + Etot (const) = -12.13763773 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0315779572
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.47E-08, avg # of iterations = 3.0
total cpu time spent up to now is 21.1 secs
total energy = -12.14974860 Ry
estimated scf accuracy < 0.00000597 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.1 secs
total energy = -12.14974916 Ry
estimated scf accuracy < 0.00000139 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.1 secs
total energy = -12.14974941 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2391 -4.4612 -3.7466 -2.6142
highest occupied level (ev): -2.6142
! total energy = -12.14974945 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01215504 -0.01675397 -0.12239003
atom 2 type 2 force = -0.00377211 -0.00271023 -0.00964707
atom 3 type 2 force = 0.00110075 0.00723869 0.03150415
atom 4 type 2 force = -0.00746515 0.00353865 0.02163149
atom 5 type 2 force = -0.00201853 0.00868685 -0.03936033
Total force = 0.136870 Total SCF correction = 0.000058
Entering Dynamics: iteration = 345
time = 0.0501 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4492563155 9.4560458466 9.2435989072
H 11.4059460379 11.3967021327 8.8611562111
H 8.8394420566 8.6984378519 6.6578865818
H 6.9864222989 10.5387414306 9.6417107155
H 10.5464537870 6.9536922126 9.6817105406
kinetic energy (Ekin) = 0.01247630 Ry
temperature = 328.30878178 K
Ekin + Etot (const) = -12.13727315 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.0766076055
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.42E-08, avg # of iterations = 3.0
total cpu time spent up to now is 21.2 secs
total energy = -12.14958100 Ry
estimated scf accuracy < 0.00000587 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.33E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.2 secs
total energy = -12.14958156 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.2 secs
total energy = -12.14958181 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2395 -4.4621 -3.7438 -2.6155
highest occupied level (ev): -2.6155
! total energy = -12.14958186 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01282749 -0.01772728 -0.12262290
atom 2 type 2 force = -0.00341288 -0.00247373 -0.00953635
atom 3 type 2 force = 0.00110432 0.00696441 0.04154083
atom 4 type 2 force = -0.00823561 0.00387340 0.02228558
atom 5 type 2 force = -0.00228332 0.00936320 -0.04499964
Total force = 0.141762 Total SCF correction = 0.000057
Entering Dynamics: iteration = 346
time = 0.0502 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4492229309 9.4560284984 9.2412683010
H 11.4041234908 11.3962594613 8.8543332791
H 8.8397642879 8.7006555993 6.6553901110
H 6.9876094058 10.5389466137 9.6366191259
H 10.5477046343 6.9521991943 9.6788632318
kinetic energy (Ekin) = 0.01269764 Ry
temperature = 334.13315881 K
Ekin + Etot (const) = -12.13688421 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.1200315311
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 21.3 secs
total energy = -12.14940012 Ry
estimated scf accuracy < 0.00000579 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.23E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.3 secs
total energy = -12.14940069 Ry
estimated scf accuracy < 0.00000133 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.3 secs
total energy = -12.14940094 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2403 -4.4630 -3.7412 -2.6171
highest occupied level (ev): -2.6171
! total energy = -12.14940098 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01345700 -0.01858708 -0.12267954
atom 2 type 2 force = -0.00304611 -0.00222648 -0.00942755
atom 3 type 2 force = 0.00105848 0.00666188 0.05202050
atom 4 type 2 force = -0.00895437 0.00418273 0.02263482
atom 5 type 2 force = -0.00251500 0.00996894 -0.04977499
Total force = 0.147054 Total SCF correction = 0.000056
Entering Dynamics: iteration = 347
time = 0.0504 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491942776 9.4560046154 9.2388945634
H 11.4022708651 11.3957948047 8.8474172554
H 8.8400969712 8.7029391291 6.6534073134
H 6.9887080934 10.5391930989 9.6317510423
H 10.5489306473 6.9508046137 9.6755244230
kinetic energy (Ekin) = 0.01294923 Ry
temperature = 340.75371020 K
Ekin + Etot (const) = -12.13645175 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.1613863881
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.41E-08, avg # of iterations = 3.0
total cpu time spent up to now is 21.4 secs
total energy = -12.14920310 Ry
estimated scf accuracy < 0.00000575 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.4 secs
total energy = -12.14920368 Ry
estimated scf accuracy < 0.00000132 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.4 secs
total energy = -12.14920393 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2412 -4.4640 -3.7388 -2.6190
highest occupied level (ev): -2.6190
! total energy = -12.14920397 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01404708 -0.01931846 -0.12252124
atom 2 type 2 force = -0.00267316 -0.00196948 -0.00932132
atom 3 type 2 force = 0.00095533 0.00632430 0.06254689
atom 4 type 2 force = -0.00961812 0.00446485 0.02267666
atom 5 type 2 force = -0.00271113 0.01049880 -0.05352082
Total force = 0.152452 Total SCF correction = 0.000056
Entering Dynamics: iteration = 348
time = 0.0505 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491705628 9.4559739404 9.2364777499
H 11.4003918435 11.3953107005 8.8404091888
H 8.8404390879 8.7052851077 6.6520421312
H 6.9897118074 10.5394836720 9.6271068781
H 10.5501298895 6.9495137029 9.6716571261
kinetic energy (Ekin) = 0.01325053 Ry
temperature = 348.68218450 K
Ekin + Etot (const) = -12.13595344 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.2002676235
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.50E-08, avg # of iterations = 3.0
total cpu time spent up to now is 21.5 secs
total energy = -12.14898700 Ry
estimated scf accuracy < 0.00000580 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.5 secs
total energy = -12.14898760 Ry
estimated scf accuracy < 0.00000131 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2424 -4.4652 -3.7365 -2.6210
highest occupied level (ev): -2.6210
! total energy = -12.14898788 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01460615 -0.01990126 -0.12212417
atom 2 type 2 force = -0.00228755 -0.00170135 -0.00920720
atom 3 type 2 force = 0.00078717 0.00592888 0.07265631
atom 4 type 2 force = -0.01022972 0.00470930 0.02242777
atom 5 type 2 force = -0.00287606 0.01096443 -0.05609331
Total force = 0.157595 Total SCF correction = 0.000167
Entering Dynamics: iteration = 349
time = 0.0507 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491519834 9.4559362686 9.2340180002
H 11.3984902336 11.3948097964 8.8333102064
H 8.8407889774 8.7076896307 6.6513943893
H 6.9906145087 10.5398207467 9.6226841754
H 10.5513007323 6.9483310597 9.6672359393
kinetic energy (Ekin) = 0.01362270 Ry
temperature = 358.47578511 K
Ekin + Etot (const) = -12.13536518 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.2363577049
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.11E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.6 secs
total energy = -12.14874873 Ry
estimated scf accuracy < 0.00000612 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.65E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.6 secs
total energy = -12.14874923 Ry
estimated scf accuracy < 0.00000151 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.6 secs
total energy = -12.14874952 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2440 -4.4662 -3.7351 -2.6239
highest occupied level (ev): -2.6239
! total energy = -12.14874957 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01513165 -0.02033448 -0.12141409
atom 2 type 2 force = -0.00190986 -0.00143304 -0.00911197
atom 3 type 2 force = 0.00054522 0.00551187 0.08194426
atom 4 type 2 force = -0.01077452 0.00493781 0.02184275
atom 5 type 2 force = -0.00299249 0.01131783 -0.05742138
Total force = 0.162080 Total SCF correction = 0.000051
Entering Dynamics: iteration = 350
time = 0.0508 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491387238 9.4558914476 9.2315155638
H 11.3965697650 11.3942947420 8.8261212483
H 8.8411442506 8.7101485804 6.6515558009
H 6.9914108177 10.5402065796 9.6184771577
H 10.5524420258 6.9472601737 9.6622477486
kinetic energy (Ekin) = 0.01408693 Ry
temperature = 370.69174302 K
Ekin + Etot (const) = -12.13466264 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.2694516490
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.7 secs
total energy = -12.14848440 Ry
estimated scf accuracy < 0.00000609 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.62E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.7 secs
total energy = -12.14848495 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.7 secs
total energy = -12.14848524 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2459 -4.4673 -3.7339 -2.6271
highest occupied level (ev): -2.6271
! total energy = -12.14848529 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01563370 -0.02060382 -0.12037136
atom 2 type 2 force = -0.00152833 -0.00115332 -0.00902245
atom 3 type 2 force = 0.00022160 0.00502462 0.08989166
atom 4 type 2 force = -0.01125609 0.00513372 0.02095849
atom 5 type 2 force = -0.00307088 0.01159880 -0.05743053
Total force = 0.165480 Total SCF correction = 0.000047
Entering Dynamics: iteration = 351
time = 0.0509 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491309608 9.4558393828 9.2289708075
H 11.3946342050 11.3937682991 8.8188431986
H 8.8415017120 8.7126571454 6.6526048421
H 6.9920959791 10.5406431051 9.6144770934
H 10.5535529961 6.9463038193 9.6566924636
kinetic energy (Ekin) = 0.01466178 Ry
temperature = 385.81875228 K
Ekin + Etot (const) = -12.13382351 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.2994768886
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.8 secs
total energy = -12.14818967 Ry
estimated scf accuracy < 0.00000650 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.12E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.8 secs
total energy = -12.14819026 Ry
estimated scf accuracy < 0.00000159 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.8 secs
total energy = -12.14819057 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2482 -4.4684 -3.7332 -2.6308
highest occupied level (ev): -2.6308
! total energy = -12.14819062 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01612180 -0.02068929 -0.11895475
atom 2 type 2 force = -0.00114550 -0.00087061 -0.00893260
atom 3 type 2 force = -0.00018996 0.00446912 0.09607354
atom 4 type 2 force = -0.01167521 0.00529601 0.01976864
atom 5 type 2 force = -0.00311112 0.01179476 -0.05612987
Total force = 0.167406 Total SCF correction = 0.000051
Entering Dynamics: iteration = 352
time = 0.0511 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491288658 9.4557800440 9.2263842292
H 11.3926873338 11.3932332594 8.8114769444
H 8.8418572976 8.7152098404 6.6546025556
H 6.9926658543 10.5411319257 9.6106722333
H 10.5546332458 6.9454639316 9.6505829278
kinetic energy (Ekin) = 0.01536011 Ry
temperature = 404.19495147 K
Ekin + Etot (const) = -12.13283051 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -3.3265048682
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 21.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.9 secs
total energy = -12.14785918 Ry
estimated scf accuracy < 0.00000715 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.94E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.9 secs
total energy = -12.14785982 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.9 secs
total energy = -12.14786015 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2509 -4.4695 -3.7331 -2.6351
highest occupied level (ev): -2.6351
! total energy = -12.14786021 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01660175 -0.02058677 -0.11713090
atom 2 type 2 force = -0.00076425 -0.00058522 -0.00884905
atom 3 type 2 force = -0.00069606 0.00383931 0.10012280
atom 4 type 2 force = -0.01202932 0.00542667 0.01827792
atom 5 type 2 force = -0.00311212 0.01190601 -0.05356604
Total force = 0.167532 Total SCF correction = 0.000065
Entering Dynamics: iteration = 353
time = 0.0512 pico-seconds
Velocity rescaling: T ( 404.2K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4491328978 9.4557216847 9.2241146605
H 11.3910025196 11.3927665336 8.8050433924
H 8.8421567684 8.7174469484 6.6573122814
H 6.9930380302 10.5416066396 9.6075747558
H 10.5555331717 6.9448579170 9.6447905081
kinetic energy (Ekin) = 0.01206743 Ry
temperature = 317.54945324 K
Ekin + Etot (const) = -12.13579278 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8883266831
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.22E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.0 secs
total energy = -12.14753565 Ry
estimated scf accuracy < 0.00000606 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 22.0 secs
total energy = -12.14753619 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2533 -4.4704 -3.7329 -2.6386
highest occupied level (ev): -2.6386
! total energy = -12.14753650 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01701366 -0.02030044 -0.11517112
atom 2 type 2 force = -0.00042685 -0.00033240 -0.00875532
atom 3 type 2 force = -0.00123343 0.00320780 0.10262600
atom 4 type 2 force = -0.01227825 0.00550710 0.01573083
atom 5 type 2 force = -0.00307514 0.01191794 -0.05167446
Total force = 0.166845 Total SCF correction = 0.000172
Entering Dynamics: iteration = 354
time = 0.0514 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491429114 9.4556561881 9.2218046000
H 11.3893134904 11.3922965255 8.7985233866
H 8.8424440598 8.7197157316 6.6610353814
H 6.9932889653 10.5421357330 9.6046326113
H 10.5564027323 6.9443695853 9.6384878321
kinetic energy (Ekin) = 0.01291289 Ry
temperature = 339.79746747 K
Ekin + Etot (const) = -12.13462360 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9105246830
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.1 secs
total energy = -12.14716530 Ry
estimated scf accuracy < 0.00000774 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 22.1 secs
total energy = -12.14716589 Ry
estimated scf accuracy < 0.00000175 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.1 secs
total energy = -12.14716624 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2569 -4.4715 -3.7345 -2.6441
highest occupied level (ev): -2.6441
! total energy = -12.14716629 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01742617 -0.01982398 -0.11267714
atom 2 type 2 force = -0.00011490 -0.00008932 -0.00872431
atom 3 type 2 force = -0.00186981 0.00250600 0.10260031
atom 4 type 2 force = -0.01244287 0.00555747 0.01282814
atom 5 type 2 force = -0.00299858 0.01184983 -0.04869049
Total force = 0.163939 Total SCF correction = 0.000082
Entering Dynamics: iteration = 355
time = 0.0515 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491590516 9.4555837218 9.2194549247
H 11.3876233267 11.3918256354 8.7919172330
H 8.8427128878 8.7220092601 6.6657716018
H 6.9934170340 10.5427197033 9.6018171376
H 10.5572426837 6.9439982641 9.6317043649
kinetic energy (Ekin) = 0.01388832 Ry
temperature = 365.46529766 K
Ekin + Etot (const) = -12.13327797 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9315073475
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.2 secs
total energy = -12.14673910 Ry
estimated scf accuracy < 0.00000819 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.2 secs
total energy = -12.14673979 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.2 secs
total energy = -12.14674016 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2606 -4.4725 -3.7361 -2.6494
highest occupied level (ev): -2.6494
! total energy = -12.14674020 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01785149 -0.01914087 -0.10975706
atom 2 type 2 force = 0.00020535 0.00015870 -0.00867101
atom 3 type 2 force = -0.00261552 0.00170183 0.09985322
atom 4 type 2 force = -0.01255389 0.00557708 0.00966836
atom 5 type 2 force = -0.00288744 0.01170325 -0.04465202
Total force = 0.158772 Total SCF correction = 0.000092
Entering Dynamics: iteration = 356
time = 0.0517 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4491814681 9.4555045260 9.2170666611
H 11.3859351906 11.3913563123 8.7852254582
H 8.8429558890 8.7243195933 6.6714938166
H 6.9934211401 10.5433587441 9.5990971334
H 10.5580541232 6.9437425059 9.6244799841
kinetic energy (Ekin) = 0.01497082 Ry
temperature = 393.95080955 K
Ekin + Etot (const) = -12.13176939 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9517989714
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.3 secs
total energy = -12.14624723 Ry
estimated scf accuracy < 0.00000801 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.3 secs
total energy = -12.14624786 Ry
estimated scf accuracy < 0.00000246 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.3 secs
total energy = -12.14624828 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2644 -4.4733 -3.7379 -2.6546
highest occupied level (ev): -2.6546
! total energy = -12.14624834 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01828864 -0.01824893 -0.10634991
atom 2 type 2 force = 0.00053162 0.00040815 -0.00861844
atom 3 type 2 force = -0.00347408 0.00078816 0.09441680
atom 4 type 2 force = -0.01260931 0.00557378 0.00626930
atom 5 type 2 force = -0.00273687 0.01147885 -0.03970607
Total force = 0.151410 Total SCF correction = 0.000075
Entering Dynamics: iteration = 357
time = 0.0518 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4492103145 9.4554189143 9.2146410072
H 11.3842523040 11.3908910194 8.7784485810
H 8.8431645857 8.7266377091 6.6781483444
H 6.9933007364 10.5440528229 9.5964390352
H 10.5588385376 6.9436000948 9.6168635282
kinetic energy (Ekin) = 0.01612520 Ry
temperature = 424.32807466 K
Ekin + Etot (const) = -12.13012314 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9719640018
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.4 secs
total energy = -12.14567940 Ry
estimated scf accuracy < 0.00000993 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.4 secs
total energy = -12.14568003 Ry
estimated scf accuracy < 0.00000296 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.4 secs
total energy = -12.14568055 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2691 -4.4743 -3.7408 -2.6609
highest occupied level (ev): -2.6609
! total energy = -12.14568064 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01876079 -0.01716686 -0.10248116
atom 2 type 2 force = 0.00083670 0.00065148 -0.00857845
atom 3 type 2 force = -0.00443703 -0.00020995 0.08653996
atom 4 type 2 force = -0.01259972 0.00553823 0.00265247
atom 5 type 2 force = -0.00256074 0.01118709 -0.03404500
Total force = 0.142197 Total SCF correction = 0.000065
Entering Dynamics: iteration = 358
time = 0.0520 pico-seconds
Velocity rescaling: T ( 424.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4492411654 9.4553408937 9.2125654072
H 11.3828455394 11.3905062189 8.7726656518
H 8.8432962516 8.7285847842 6.6845982243
H 6.9930750818 10.5446911142 9.5942302102
H 10.5594728133 6.9435908171 9.6101231855
kinetic energy (Ekin) = 0.01231593 Ry
temperature = 324.08870245 K
Ekin + Etot (const) = -12.13336470 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5179205112
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.5 secs
total energy = -12.14512741 Ry
estimated scf accuracy < 0.00000809 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.5 secs
total energy = -12.14512792 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.5 secs
total energy = -12.14512833 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2735 -4.4751 -3.7438 -2.6664
highest occupied level (ev): -2.6664
! total energy = -12.14512841 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01917233 -0.01605955 -0.09878828
atom 2 type 2 force = 0.00108505 0.00084856 -0.00855625
atom 3 type 2 force = -0.00534802 -0.00114427 0.07938138
atom 4 type 2 force = -0.01252835 0.00548066 -0.00185306
atom 5 type 2 force = -0.00238102 0.01087460 -0.03028226
Total force = 0.134248 Total SCF correction = 0.000060
Entering Dynamics: iteration = 359
time = 0.0521 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4492787568 9.4552572268 9.2104550753
H 11.3814494890 11.3901297974 8.7667982344
H 8.8433751089 8.7305205603 6.6918319508
H 6.9927257169 10.5453835239 9.5920030872
H 10.5600835778 6.9436889200 9.6030838225
kinetic energy (Ekin) = 0.01332651 Ry
temperature = 350.68162660 K
Ekin + Etot (const) = -12.13180190 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5396725076
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.6 secs
total energy = -12.14449338 Ry
estimated scf accuracy < 0.00000920 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.6 secs
total energy = -12.14449395 Ry
estimated scf accuracy < 0.00000270 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.6 secs
total energy = -12.14449442 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2782 -4.4760 -3.7473 -2.6722
highest occupied level (ev): -2.6722
! total energy = -12.14449450 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01960742 -0.01476600 -0.09467131
atom 2 type 2 force = 0.00132670 0.00104068 -0.00853821
atom 3 type 2 force = -0.00635727 -0.00217465 0.07019137
atom 4 type 2 force = -0.01240294 0.00540015 -0.00648187
atom 5 type 2 force = -0.00217390 0.01049982 -0.02596325
Total force = 0.125008 Total SCF correction = 0.000066
Entering Dynamics: iteration = 360
time = 0.0522 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4493232418 9.4551683686 9.2083114590
H 11.3800665389 11.3897636521 8.7608465069
H 8.8433911918 8.7324348629 6.6997587776
H 6.9922538798 10.5461292571 9.5897119595
H 10.5606728762 6.9438907027 9.5957880869
kinetic energy (Ekin) = 0.01433113 Ry
temperature = 377.11772679 K
Ekin + Etot (const) = -12.13016337 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5632153326
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.7 secs
total energy = -12.14376910 Ry
estimated scf accuracy < 0.00001034 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.7 secs
total energy = -12.14376973 Ry
estimated scf accuracy < 0.00000301 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.7 secs
total energy = -12.14377025 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2833 -4.4768 -3.7513 -2.6781
highest occupied level (ev): -2.6781
! total energy = -12.14377034 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02006889 -0.01329324 -0.09015552
atom 2 type 2 force = 0.00155812 0.00122520 -0.00852763
atom 3 type 2 force = -0.00746042 -0.00329753 0.05929375
atom 4 type 2 force = -0.01222477 0.00529770 -0.01114940
atom 5 type 2 force = -0.00194181 0.01006787 -0.02121411
Total force = 0.114993 Total SCF correction = 0.000072
Entering Dynamics: iteration = 361
time = 0.0524 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4493747826 9.4550748367 9.2061361459
H 11.3786989745 11.3894096049 8.7548105739
H 8.8433336071 8.7343166043 6.7082710969
H 6.9916613300 10.5469273020 9.5873107377
H 10.5612430003 6.9441919000 9.5882828740
kinetic energy (Ekin) = 0.01528860 Ry
temperature = 402.31311336 K
Ekin + Etot (const) = -12.12848174 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5889433656
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.8 secs
total energy = -12.14294780 Ry
estimated scf accuracy < 0.00001142 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.8 secs
total energy = -12.14294847 Ry
estimated scf accuracy < 0.00000330 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.8 secs
total energy = -12.14294904 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2888 -4.4777 -3.7558 -2.6840
highest occupied level (ev): -2.6840
! total energy = -12.14294914 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02055796 -0.01165108 -0.08527410
atom 2 type 2 force = 0.00177814 0.00140072 -0.00852453
atom 3 type 2 force = -0.00865143 -0.00450912 0.04705465
atom 4 type 2 force = -0.01199717 0.00517545 -0.01575947
atom 5 type 2 force = -0.00168751 0.00958403 -0.01616141
Total force = 0.104843 Total SCF correction = 0.000076
Entering Dynamics: iteration = 362
time = 0.0525 pico-seconds
Velocity rescaling: T ( 402.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4494265175 9.4549899726 9.2042277125
H 11.3775355967 11.3891177051 8.7495141764
H 8.8431984529 8.7358970235 6.7160863970
H 6.9910311789 10.5476675441 9.5850815894
H 10.5617186576 6.9445466304 9.5816422961
kinetic energy (Ekin) = 0.01209876 Ry
temperature = 318.37387315 K
Ekin + Etot (const) = -12.13085038 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.2620032812
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 22.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 22.9 secs
total energy = -12.14215008 Ry
estimated scf accuracy < 0.00000932 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 22.9 secs
total energy = -12.14215062 Ry
estimated scf accuracy < 0.00000268 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 22.9 secs
total energy = -12.14215108 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2938 -4.4784 -3.7601 -2.6891
highest occupied level (ev): -2.6891
! total energy = -12.14215116 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02099976 -0.01008270 -0.08075983
atom 2 type 2 force = 0.00195478 0.00154168 -0.00853073
atom 3 type 2 force = -0.00975269 -0.00563081 0.03678982
atom 4 type 2 force = -0.01175318 0.00505141 -0.02084661
atom 5 type 2 force = -0.00144866 0.00912042 -0.01284318
Total force = 0.097327 Total SCF correction = 0.000069
Entering Dynamics: iteration = 363
time = 0.0527 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4494856354 9.4549015637 9.2022908857
H 11.3763915212 11.3888410286 8.7441335428
H 8.8429669963 8.7374218415 6.7242649758
H 6.9902849716 10.5484576661 9.5826465925
H 10.5621800103 6.9449914199 9.5748748989
kinetic energy (Ekin) = 0.01277260 Ry
temperature = 336.10567793 K
Ekin + Etot (const) = -12.12937856 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.2929136695
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.0 secs
total energy = -12.14126333 Ry
estimated scf accuracy < 0.00001003 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.0 secs
total energy = -12.14126389 Ry
estimated scf accuracy < 0.00000287 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.0 secs
total energy = -12.14126439 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.2991 -4.4792 -3.7647 -2.6940
highest occupied level (ev): -2.6940
! total energy = -12.14126448 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02145711 -0.00837815 -0.07598843
atom 2 type 2 force = 0.00211950 0.00167196 -0.00854163
atom 3 type 2 force = -0.01091551 -0.00682054 0.02575134
atom 4 type 2 force = -0.01146818 0.00491290 -0.02568142
atom 5 type 2 force = -0.00119292 0.00861383 -0.00933496
Total force = 0.090509 Total SCF correction = 0.000071
Entering Dynamics: iteration = 364
time = 0.0528 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4495522973 9.4548102092 9.2003273429
H 11.3752683746 11.3885808617 8.7386685655
H 8.8426277552 8.7388793106 6.7326978346
H 6.9894255226 10.5492963001 9.5799580061
H 10.5626295835 6.9455212662 9.5680153243
kinetic energy (Ekin) = 0.01336522 Ry
temperature = 351.70027183 K
Ekin + Etot (const) = -12.12789926 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.3266609773
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.1 secs
total energy = -12.14028697 Ry
estimated scf accuracy < 0.00001060 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.1 secs
total energy = -12.14028756 Ry
estimated scf accuracy < 0.00000303 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.1 secs
total energy = -12.14028809 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3045 -4.4800 -3.7697 -2.6987
highest occupied level (ev): -2.6987
! total energy = -12.14028818 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02192819 -0.00655113 -0.07100911
atom 2 type 2 force = 0.00227015 0.00178980 -0.00855903
atom 3 type 2 force = -0.01213052 -0.00806986 0.01425549
atom 4 type 2 force = -0.01114486 0.00476130 -0.03013624
atom 5 type 2 force = -0.00092295 0.00806990 -0.00571744
Total force = 0.084952 Total SCF correction = 0.000072
Entering Dynamics: iteration = 365
time = 0.0530 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4496266685 9.4547165515 9.1983388349
H 11.3741676444 11.3883383681 8.7331190724
H 8.8421687320 8.7402570944 6.7412714584
H 6.9884560243 10.5501819493 9.5769718412
H 10.5630700431 6.9461307982 9.5610992932
kinetic energy (Ekin) = 0.01386128 Ry
temperature = 364.75382938 K
Ekin + Etot (const) = -12.12642690 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.3632162437
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.2 secs
total energy = -12.13922299 Ry
estimated scf accuracy < 0.00001102 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.2 secs
total energy = -12.13922360 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.2 secs
total energy = -12.13922415 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3101 -4.4808 -3.7748 -2.7030
highest occupied level (ev): -2.7030
! total energy = -12.13922424 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02240889 -0.00461767 -0.06587525
atom 2 type 2 force = 0.00240586 0.00189410 -0.00858272
atom 3 type 2 force = -0.01338630 -0.00936891 0.00259970
atom 4 type 2 force = -0.01078700 0.00459879 -0.03408519
atom 5 type 2 force = -0.00064145 0.00749369 -0.00206530
Total force = 0.081117 Total SCF correction = 0.000073
Entering Dynamics: iteration = 366
time = 0.0531 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497089183 9.4546212702 9.1963271665
H 11.3730906708 11.3881145776 8.7274848299
H 8.8415775267 8.7415423654 6.7498707528
H 6.9873800103 10.5511130090 9.5736491043
H 10.5635041687 6.9468143261 9.5541628685
kinetic energy (Ekin) = 0.01425222 Ry
temperature = 375.04119575 K
Ekin + Etot (const) = -12.12497203 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4024365716
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.3 secs
total energy = -12.13807641 Ry
estimated scf accuracy < 0.00001127 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.3 secs
total energy = -12.13807703 Ry
estimated scf accuracy < 0.00000321 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.3 secs
total energy = -12.13807759 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.82E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3158 -4.4817 -3.7801 -2.7069
highest occupied level (ev): -2.7069
! total energy = -12.13807769 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02289329 -0.00259570 -0.06064553
atom 2 type 2 force = 0.00252583 0.00198381 -0.00861239
atom 3 type 2 force = -0.01466990 -0.01070602 -0.00894112
atom 4 type 2 force = -0.01039810 0.00442745 -0.03741065
atom 5 type 2 force = -0.00035112 0.00689046 0.00155140
Total force = 0.079248 Total SCF correction = 0.000074
Entering Dynamics: iteration = 367
time = 0.0533 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4497992169 9.4545250764 9.1942941764
H 11.3720386382 11.3879103762 8.7217655448
H 8.8408414643 8.7427219204 6.7583817586
H 6.9862013210 10.5520877872 9.5699569582
H 10.5639348271 6.9475658935 9.5472417629
kinetic energy (Ekin) = 0.01453643 Ry
temperature = 382.52022157 K
Ekin + Etot (const) = -12.12354125 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4440741436
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.4 secs
total energy = -12.13685532 Ry
estimated scf accuracy < 0.00001134 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.4 secs
total energy = -12.13685595 Ry
estimated scf accuracy < 0.00000323 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.4 secs
total energy = -12.13685653 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3216 -4.4826 -3.7854 -2.7103
highest occupied level (ev): -2.7103
! total energy = -12.13685662 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02337374 -0.00050478 -0.05538283
atom 2 type 2 force = 0.00262931 0.00205800 -0.00864771
atom 3 type 2 force = -0.01596711 -0.01206797 -0.02012229
atom 4 type 2 force = -0.00998130 0.00424919 -0.04000911
atom 5 type 2 force = -0.00005464 0.00626556 0.00506878
Total force = 0.079301 Total SCF correction = 0.000075
Entering Dynamics: iteration = 368
time = 0.0534 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4498977332 9.4544287052 9.1922417150
H 11.3710125687 11.3877264963 8.7159608684
H 8.8399477357 8.7437823111 6.7666940681
H 6.9849240719 10.5531045238 9.5658697447
H 10.5643649460 6.9483793298 9.5403707088
kinetic energy (Ekin) = 0.01471884 Ry
temperature = 387.32014208 K
Ekin + Etot (const) = -12.12213778 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4877900399
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.5 secs
total energy = -12.13557082 Ry
estimated scf accuracy < 0.00001123 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.5 secs
total energy = -12.13557146 Ry
estimated scf accuracy < 0.00000321 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.5 secs
total energy = -12.13557203 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3273 -4.4835 -3.7908 -2.7131
highest occupied level (ev): -2.7131
! total energy = -12.13557212 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02383883 0.00163405 -0.05015283
atom 2 type 2 force = 0.00271596 0.00211566 -0.00868951
atom 3 type 2 force = -0.01726326 -0.01344007 -0.03073507
atom 4 type 2 force = -0.00953732 0.00406619 -0.04179559
atom 5 type 2 force = 0.00024578 0.00562417 0.00843206
Total force = 0.080957 Total SCF correction = 0.000078
Entering Dynamics: iteration = 369
time = 0.0536 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4500046307 9.4543329084 9.1901716208
H 11.3700133178 11.3875635073 8.7100703880
H 8.8388835422 8.7447099886 6.7747028860
H 6.9835526471 10.5541614116 9.5613698231
H 10.5647974918 6.9492483016 9.5335829165
kinetic energy (Ekin) = 0.01480988 Ry
temperature = 389.71583988 K
Ekin + Etot (const) = -12.12076224 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5331714332
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.6 secs
total energy = -12.13423669 Ry
estimated scf accuracy < 0.00001098 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.6 secs
total energy = -12.13423733 Ry
estimated scf accuracy < 0.00000315 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.6 secs
total energy = -12.13423790 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.96E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3329 -4.4845 -3.7960 -2.7152
highest occupied level (ev): -2.7152
! total energy = -12.13423799 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02428262 0.00379919 -0.04502308
atom 2 type 2 force = 0.00278467 0.00215647 -0.00873502
atom 3 type 2 force = -0.01854146 -0.01480702 -0.04059885
atom 4 type 2 force = -0.00907260 0.00387910 -0.04271255
atom 5 type 2 force = 0.00054677 0.00497226 0.01158820
Total force = 0.083739 Total SCF correction = 0.000083
Entering Dynamics: iteration = 370
time = 0.0537 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4501200654 9.4542384473 9.1880856976
H 11.3690415640 11.3874218123 8.7040936542
H 8.8376362622 8.7454914552 6.7823108131
H 6.9820916355 10.5552566034 9.5564481392
H 10.5652354367 6.9501663717 9.5269095512
kinetic energy (Ekin) = 0.01482426 Ry
temperature = 390.09427545 K
Ekin + Etot (const) = -12.11941373 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.5797506029
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.7 secs
total energy = -12.13286908 Ry
estimated scf accuracy < 0.00001113 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.7 secs
total energy = -12.13286964 Ry
estimated scf accuracy < 0.00000300 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.7 secs
total energy = -12.13287023 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.77E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3384 -4.4855 -3.8011 -2.7167
highest occupied level (ev): -2.7167
! total energy = -12.13287031 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02468975 0.00596777 -0.04006025
atom 2 type 2 force = 0.00283563 0.00218124 -0.00878337
atom 3 type 2 force = -0.01978600 -0.01615178 -0.04956538
atom 4 type 2 force = -0.00858479 0.00368753 -0.04273155
atom 5 type 2 force = 0.00084541 0.00431524 0.01449595
Total force = 0.087131 Total SCF correction = 0.000080
Entering Dynamics: iteration = 371
time = 0.0538 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4502441806 9.4541460844 9.1859856899
H 11.3680978105 11.3873016557 8.6980301896
H 8.8361936064 8.7461134320 6.7894293099
H 6.9805458540 10.5563882075 9.5511045052
H 10.5656817295 6.9511270525 9.5203793252
kinetic energy (Ekin) = 0.01477951 Ry
temperature = 388.91672669 K
Ekin + Etot (const) = -12.11809080 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.6270242076
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.8 secs
total energy = -12.13148577 Ry
estimated scf accuracy < 0.00001056 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.8 secs
total energy = -12.13148633 Ry
estimated scf accuracy < 0.00000288 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.8 secs
total energy = -12.13148690 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3435 -4.4864 -3.8060 -2.7174
highest occupied level (ev): -2.7174
! total energy = -12.13148698 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02504892 0.00811992 -0.03533121
atom 2 type 2 force = 0.00286832 0.00218666 -0.00883685
atom 3 type 2 force = -0.02098059 -0.01745972 -0.05752410
atom 4 type 2 force = -0.00807846 0.00349620 -0.04184164
atom 5 type 2 force = 0.00114182 0.00365694 0.01712686
Total force = 0.090681 Total SCF correction = 0.000094
Entering Dynamics: iteration = 372
time = 0.0540 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4503771024 9.4540565763 9.1838732606
H 11.3671823800 11.3872030912 8.6918794660
H 8.8345437791 8.7465630039 6.7959797885
H 6.9789203022 10.5575543346 9.5453477086
H 10.5661392970 6.9521238434 9.5140182173
kinetic energy (Ekin) = 0.01469444 Ry
temperature = 386.67822116 K
Ekin + Etot (const) = -12.11679253 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.6744713688
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 23.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.9 secs
total energy = -12.13010574 Ry
estimated scf accuracy < 0.00000965 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.21E-07, avg # of iterations = 2.0
total cpu time spent up to now is 23.9 secs
total energy = -12.13010646 Ry
estimated scf accuracy < 0.00000284 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.9 secs
total energy = -12.13010695 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.63E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3486 -4.4874 -3.8107 -2.7176
highest occupied level (ev): -2.7176
! total energy = -12.13010704 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02534694 0.01023429 -0.03090254
atom 2 type 2 force = 0.00288330 0.00217363 -0.00890203
atom 3 type 2 force = -0.02210751 -0.01871134 -0.06435045
atom 4 type 2 force = -0.00755216 0.00329998 -0.04007636
atom 5 type 2 force = 0.00142942 0.00300344 0.01944889
Total force = 0.094009 Total SCF correction = 0.000073
Entering Dynamics: iteration = 373
time = 0.0541 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4505189357 9.4539706663 9.1817499666
H 11.3662954206 11.3871259900 8.6856408399
H 8.8326756526 8.7468278118 6.8018948427
H 6.9772201770 10.5587530471 9.5391951805
H 10.5666109793 6.9531502916 9.5078491563
kinetic energy (Ekin) = 0.01458796 Ry
temperature = 383.87612923 K
Ekin + Etot (const) = -12.11551908 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7215693851
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 24.0 secs
total energy = -12.12874875 Ry
estimated scf accuracy < 0.00000878 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 2.0
total cpu time spent up to now is 24.0 secs
total energy = -12.12874947 Ry
estimated scf accuracy < 0.00000265 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.0 secs
total energy = -12.12874993 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3531 -4.4882 -3.8148 -2.7168
highest occupied level (ev): -2.7168
! total energy = -12.12875001 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02557047 0.01228154 -0.02682237
atom 2 type 2 force = 0.00287923 0.00214273 -0.00896076
atom 3 type 2 force = -0.02315521 -0.01989441 -0.06998189
atom 4 type 2 force = -0.00700756 0.00310880 -0.03748997
atom 5 type 2 force = 0.00171308 0.00236134 0.02144124
Total force = 0.096846 Total SCF correction = 0.000078
Entering Dynamics: iteration = 374
time = 0.0543 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4506697589 9.4538890743 9.1796172425
H 11.3654368919 11.3870700472 8.6793137313
H 8.8305788814 8.7468961735 6.8071188649
H 6.9754508561 10.5599824573 9.5326724599
H 10.5670995773 6.9542000567 9.5018918155
kinetic energy (Ekin) = 0.01447784 Ry
temperature = 380.97837654 K
Ekin + Etot (const) = -12.11427216 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.7678061783
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 24.1 secs
total energy = -12.12743393 Ry
estimated scf accuracy < 0.00000824 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.1 secs
total energy = -12.12743458 Ry
estimated scf accuracy < 0.00000250 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.1 secs
total energy = -12.12743512 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.1 secs
total energy = -12.12743513 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3573 -4.4893 -3.8184 -2.7155
highest occupied level (ev): -2.7155
! total energy = -12.12743515 Ry
estimated scf accuracy < 6.8E-09 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02571801 0.01425403 -0.02316694
atom 2 type 2 force = 0.00286041 0.00209642 -0.00904352
atom 3 type 2 force = -0.02411205 -0.02099717 -0.07424901
atom 4 type 2 force = -0.00645250 0.00291161 -0.03417806
atom 5 type 2 force = 0.00198614 0.00173511 0.02307723
Total force = 0.098937 Total SCF correction = 0.000049
Entering Dynamics: iteration = 375
time = 0.0544 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4508296241 9.4538124936 9.1774763733
H 11.3646066081 11.3870348052 8.6728973231
H 8.8282440171 8.7467572001 6.8116097199
H 6.9736178204 10.5612406180 9.5258122502
H 10.5676077873 6.9552669551 9.4961623494
kinetic energy (Ekin) = 0.01438017 Ry
temperature = 378.40833773 K
Ekin + Etot (const) = -12.11305498 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8126888114
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.2 secs
total energy = -12.12617936 Ry
estimated scf accuracy < 0.00000871 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.09E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.2 secs
total energy = -12.12618017 Ry
estimated scf accuracy < 0.00000205 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.2 secs
total energy = -12.12618057 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3611 -4.4900 -3.8221 -2.7133
highest occupied level (ev): -2.7133
! total energy = -12.12618063 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02574444 0.01612115 -0.01995603
atom 2 type 2 force = 0.00281976 0.00202722 -0.00909851
atom 3 type 2 force = -0.02494658 -0.02198548 -0.07722023
atom 4 type 2 force = -0.00586473 0.00271620 -0.03019675
atom 5 type 2 force = 0.00224711 0.00112091 0.02438290
Total force = 0.100194 Total SCF correction = 0.000083
Entering Dynamics: iteration = 376
time = 0.0546 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4509985405 9.4537415808 9.1753284880
H 11.3638041678 11.3870195810 8.6663910722
H 8.8256628195 8.7464011324 6.8153380684
H 6.9717268738 10.5625255996 9.5186538645
H 10.5681381863 6.9563449218 9.4906736507
kinetic energy (Ekin) = 0.01430789 Ry
temperature = 376.50617075 K
Ekin + Etot (const) = -12.11187274 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8557479842
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs
total energy = -12.12500170 Ry
estimated scf accuracy < 0.00000790 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.3 secs
total energy = -12.12500254 Ry
estimated scf accuracy < 0.00000191 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs
total energy = -12.12500290 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3642 -4.4906 -3.8249 -2.7103
highest occupied level (ev): -2.7103
! total energy = -12.12500296 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02567335 0.01788048 -0.01721950
atom 2 type 2 force = 0.00276310 0.00194299 -0.00916821
atom 3 type 2 force = -0.02567493 -0.02287578 -0.07868450
atom 4 type 2 force = -0.00526152 0.00252234 -0.02570263
atom 5 type 2 force = 0.00250000 0.00052997 0.02531299
Total force = 0.100432 Total SCF correction = 0.000072
Entering Dynamics: iteration = 377
time = 0.0547 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4511764831 9.4536769545 9.1731745487
H 11.3630290116 11.3870235427 8.6597942904
H 8.8228280963 8.7458191791 6.8182894517
H 6.9697839726 10.5638354878 9.5112416798
H 10.5686932713 6.9574281217 9.4854349037
kinetic energy (Ekin) = 0.01427063 Ry
temperature = 375.52567243 K
Ekin + Etot (const) = -12.11073233 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.8965386967
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.4 secs
total energy = -12.12391494 Ry
estimated scf accuracy < 0.00000748 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.35E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.4 secs
total energy = -12.12391577 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.4 secs
total energy = -12.12391612 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3668 -4.4911 -3.8271 -2.7065
highest occupied level (ev): -2.7065
! total energy = -12.12391618 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02548806 0.01951426 -0.01499323
atom 2 type 2 force = 0.00268750 0.00184077 -0.00924009
atom 3 type 2 force = -0.02628048 -0.02364925 -0.07856527
atom 4 type 2 force = -0.00463570 0.00232822 -0.02080702
atom 5 type 2 force = 0.00274061 -0.00003400 0.02587323
Total force = 0.099551 Total SCF correction = 0.000058
Entering Dynamics: iteration = 378
time = 0.0549 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4513633868 9.4536191889 9.1710153381
H 11.3622803930 11.3870456809 8.6531062680
H 8.8197338681 8.7450037028 6.8204650471
H 6.9677952964 10.5651683660 9.5036240375
H 10.5692754184 6.9585109859 9.4804516402
kinetic energy (Ekin) = 0.01427502 Ry
temperature = 375.64114194 K
Ekin + Etot (const) = -12.10964116 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9346376164
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.5 secs
total energy = -12.12293002 Ry
estimated scf accuracy < 0.00000723 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.5 secs
total energy = -12.12293083 Ry
estimated scf accuracy < 0.00000182 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.5 secs
total energy = -12.12293118 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.15E-09, avg # of iterations = 1.0
total cpu time spent up to now is 24.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3688 -4.4916 -3.8289 -2.7021
highest occupied level (ev): -2.7021
! total energy = -12.12293123 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02517704 0.02101087 -0.01327564
atom 2 type 2 force = 0.00259657 0.00172152 -0.00931503
atom 3 type 2 force = -0.02675404 -0.02429548 -0.07675112
atom 4 type 2 force = -0.00398758 0.00213322 -0.01564659
atom 5 type 2 force = 0.00296801 -0.00057012 0.02605054
Total force = 0.097457 Total SCF correction = 0.000066
Entering Dynamics: iteration = 379
time = 0.0550 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4515591421 9.4535688103 9.1688514601
H 11.3615574140 11.3870848181 8.6463262648
H 8.8163754588 8.7439483222 6.8218827682
H 6.9657672451 10.5665223086 9.4958518938
H 10.5698868730 6.9595882205 9.4757256111
kinetic energy (Ekin) = 0.01432370 Ry
temperature = 376.92234340 K
Ekin + Etot (const) = -12.10860752 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.9696382857
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.6 secs
total energy = -12.12205428 Ry
estimated scf accuracy < 0.00000716 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.95E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.6 secs
total energy = -12.12205508 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.6 secs
total energy = -12.12205543 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 24.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3703 -4.4919 -3.8301 -2.6970
highest occupied level (ev): -2.6970
! total energy = -12.12205546 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02474984 0.02237335 -0.01209533
atom 2 type 2 force = 0.00248634 0.00158473 -0.00938892
atom 3 type 2 force = -0.02710145 -0.02482164 -0.07313526
atom 4 type 2 force = -0.00331671 0.00193578 -0.01033452
atom 5 type 2 force = 0.00318197 -0.00107223 0.02585354
Total force = 0.094111 Total SCF correction = 0.000111
Entering Dynamics: iteration = 380
time = 0.0552 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4517635990 9.4535262976 9.1666833296
H 11.3608589863 11.3871396038 8.6394535513
H 8.8127494379 8.7426478418 6.8225783198
H 6.9637064432 10.5678953659 9.4879777026
H 10.5705297476 6.9606548674 9.4712548712
kinetic energy (Ekin) = 0.01441536 Ry
temperature = 379.33414685 K
Ekin + Etot (const) = -12.10764010 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0011454734
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.7 secs
total energy = -12.12129110 Ry
estimated scf accuracy < 0.00000725 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.06E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.7 secs
total energy = -12.12129188 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.7 secs
total energy = -12.12129226 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.60E-09, avg # of iterations = 1.0
total cpu time spent up to now is 24.7 secs
total energy = -12.12129226 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3712 -4.4924 -3.8310 -2.6917
highest occupied level (ev): -2.6917
! total energy = -12.12129228 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02420641 0.02359410 -0.01141062
atom 2 type 2 force = 0.00238364 0.00145183 -0.00950064
atom 3 type 2 force = -0.02732739 -0.02522169 -0.06756086
atom 4 type 2 force = -0.00266208 0.00174615 -0.00502795
atom 5 type 2 force = 0.00339943 -0.00157038 0.02526791
Total force = 0.089477 Total SCF correction = 0.000119
Entering Dynamics: iteration = 381
time = 0.0553 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4519765663 9.4534920802 9.1645111874
H 11.3601840957 11.3872087253 8.6324870243
H 8.8088535744 8.7410983113 6.8226067458
H 6.9616193548 10.5692856654 9.4800538632
H 10.5712061897 6.9617060077 9.4670336377
kinetic energy (Ekin) = 0.01454499 Ry
temperature = 382.74529528 K
Ekin + Etot (const) = -12.10674729 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0287703459
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.8 secs
total energy = -12.12063963 Ry
estimated scf accuracy < 0.00000634 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.92E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.8 secs
total energy = -12.12064048 Ry
estimated scf accuracy < 0.00000176 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.8 secs
total energy = -12.12064079 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.8 secs
total energy = -12.12064076 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3716 -4.4926 -3.8314 -2.6856
highest occupied level (ev): -2.6856
! total energy = -12.12064078 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02354360 0.02468107 -0.01122298
atom 2 type 2 force = 0.00224828 0.00129101 -0.00958601
atom 3 type 2 force = -0.02742587 -0.02550400 -0.06007650
atom 4 type 2 force = -0.00195431 0.00154617 0.00022836
atom 5 type 2 force = 0.00358831 -0.00201425 0.02431357
Total force = 0.083751 Total SCF correction = 0.000146
Entering Dynamics: iteration = 382
time = 0.0554 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4521978111 9.4534665401 9.1623350994
H 11.3595314056 11.3872905950 8.6254258408
H 8.8046868958 8.7392969433 6.8220419502
H 6.9595129686 10.5706912325 9.4721322788
H 10.5719180643 6.9627372583 9.4630524870
kinetic energy (Ekin) = 0.01470369 Ry
temperature = 386.92161477 K
Ekin + Etot (const) = -12.10593709 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0521282944
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.9 secs
total energy = -12.12009487 Ry
estimated scf accuracy < 0.00000638 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.97E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.9 secs
total energy = -12.12009572 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.9 secs
total energy = -12.12009603 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.9 secs
total energy = -12.12009599 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3715 -4.4926 -3.8313 -2.6789
highest occupied level (ev): -2.6789
! total energy = -12.12009602 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02277813 0.02564248 -0.01145774
atom 2 type 2 force = 0.00208960 0.00110776 -0.00966817
atom 3 type 2 force = -0.02741487 -0.02568197 -0.05063202
atom 4 type 2 force = -0.00121666 0.00134515 0.00531623
atom 5 type 2 force = 0.00376380 -0.00241342 0.02298411
Total force = 0.077209 Total SCF correction = 0.000059
Entering Dynamics: iteration = 383
time = 0.0556 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4524270641 9.4534500153 9.1601549832
H 11.3588993491 11.3873834031 8.6182691895
H 8.8002495108 8.7372419801 6.8209771917
H 6.9573945686 10.5721100822 9.4642631891
H 10.5726671043 6.9637446778 9.4592982916
kinetic energy (Ekin) = 0.01487941 Ry
temperature = 391.54540567 K
Ekin + Etot (const) = -12.10521662 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0708410097
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.0 secs
total energy = -12.11964792 Ry
estimated scf accuracy < 0.00000688 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.60E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.0 secs
total energy = -12.11964874 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.1 secs
total energy = -12.11964906 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.52E-09, avg # of iterations = 1.0
total cpu time spent up to now is 25.1 secs
total energy = -12.11964904 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3708 -4.4923 -3.8310 -2.6718
highest occupied level (ev): -2.6718
! total energy = -12.11964906 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02191656 0.02647970 -0.01206173
atom 2 type 2 force = 0.00193353 0.00092010 -0.00977277
atom 3 type 2 force = -0.02730601 -0.02575807 -0.03920746
atom 4 type 2 force = -0.00048350 0.00115102 0.01013380
atom 5 type 2 force = 0.00393942 -0.00279275 0.02128216
Total force = 0.070384 Total SCF correction = 0.000119
Entering Dynamics: iteration = 384
time = 0.0557 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4526640226 9.4534428003 9.1579706263
H 11.3582863852 11.3874852968 8.6110160376
H 8.7955424942 8.7349326706 6.8195252817
H 6.9552713943 10.5735402975 9.4564941651
H 10.5734550438 6.9647245204 9.4557542455
kinetic energy (Ekin) = 0.01505890 Ry
temperature = 396.26879243 K
Ekin + Etot (const) = -12.10459016 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0845441835
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.2 secs
total energy = -12.11928622 Ry
estimated scf accuracy < 0.00000678 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.2 secs
total energy = -12.11928706 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.2 secs
total energy = -12.11928735 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 25.2 secs
total energy = -12.11928734 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3698 -4.4920 -3.8304 -2.6644
highest occupied level (ev): -2.6644
! total energy = -12.11928736 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02098566 0.02721911 -0.01298219
atom 2 type 2 force = 0.00175471 0.00071358 -0.00987448
atom 3 type 2 force = -0.02711811 -0.02575981 -0.02595215
atom 4 type 2 force = 0.00028112 0.00095130 0.01463951
atom 5 type 2 force = 0.00409663 -0.00312418 0.01922037
Total force = 0.064301 Total SCF correction = 0.000094
Entering Dynamics: iteration = 385
time = 0.0559 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4529083592 9.4534451549 9.1557817051
H 11.3576907480 11.3875942366 8.6036653808
H 8.7905677016 8.7323689973 6.8178171087
H 6.9531509959 10.5749799065 9.4488696979
H 10.5742834352 6.9656735135 9.4523999898
kinetic energy (Ekin) = 0.01522917 Ry
temperature = 400.74927467 K
Ekin + Etot (const) = -12.10405819 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0929019862
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.3 secs
total energy = -12.11899416 Ry
estimated scf accuracy < 0.00000708 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.3 secs
total energy = -12.11899500 Ry
estimated scf accuracy < 0.00000204 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.3 secs
total energy = -12.11899528 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.39E-09, avg # of iterations = 1.0
total cpu time spent up to now is 25.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3688 -4.4917 -3.8298 -2.6567
highest occupied level (ev): -2.6567
! total energy = -12.11899529 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01999997 0.02787680 -0.01412959
atom 2 type 2 force = 0.00153852 0.00047272 -0.00995635
atom 3 type 2 force = -0.02686858 -0.02570570 -0.01111480
atom 4 type 2 force = 0.00110364 0.00074026 0.01879865
atom 5 type 2 force = 0.00422645 -0.00338408 0.01680890
Total force = 0.060430 Total SCF correction = 0.000130
Entering Dynamics: iteration = 386
time = 0.0560 pico-seconds
Velocity rescaling: T ( 400.7K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4531267945 9.4534569930 9.1538828490
H 11.3571905855 11.3876931608 8.5972071657
H 8.7859981221 8.7298970384 6.8162294187
H 6.9513272922 10.5762327879 9.4424585175
H 10.5750419061 6.9664611811 9.4496638144
kinetic energy (Ekin) = 0.01152104 Ry
temperature = 303.17137537 K
Ekin + Etot (const) = -12.10747425 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6783753727
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.4 secs
total energy = -12.11879421 Ry
estimated scf accuracy < 0.00000627 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.4 secs
total energy = -12.11879479 Ry
estimated scf accuracy < 0.00000169 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.4 secs
total energy = -12.11879505 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.30E-09, avg # of iterations = 1.0
total cpu time spent up to now is 25.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3674 -4.4912 -3.8292 -2.6498
highest occupied level (ev): -2.6498
! total energy = -12.11879508 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01911856 0.02838302 -0.01525811
atom 2 type 2 force = 0.00137086 0.00028068 -0.01006430
atom 3 type 2 force = -0.02662136 -0.02562050 0.00442255
atom 4 type 2 force = 0.00178380 0.00056939 0.02102679
atom 5 type 2 force = 0.00434813 -0.00361259 0.01334491
Total force = 0.059561 Total SCF correction = 0.000084
Entering Dynamics: iteration = 387
time = 0.0562 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4533519515 9.4534788100 9.1519786286
H 11.3567039596 11.3877948566 8.5906495713
H 8.7811656717 8.7271720914 6.8146853989
H 6.9495212026 10.5774912919 9.4362549648
H 10.5758433123 6.9672131764 9.4470594126
kinetic energy (Ekin) = 0.01163807 Ry
temperature = 306.25110602 K
Ekin + Etot (const) = -12.10715700 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6757731229
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.5 secs
total energy = -12.11862625 Ry
estimated scf accuracy < 0.00000619 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.73E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.5 secs
total energy = -12.11862684 Ry
estimated scf accuracy < 0.00000170 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.5 secs
total energy = -12.11862709 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 25.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3659 -4.4907 -3.8287 -2.6429
highest occupied level (ev): -2.6429
! total energy = -12.11862712 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01823785 0.02885226 -0.01643012
atom 2 type 2 force = 0.00118700 0.00007512 -0.01018120
atom 3 type 2 force = -0.02636395 -0.02552386 0.02078105
atom 4 type 2 force = 0.00247652 0.00040165 0.02291965
atom 5 type 2 force = 0.00446258 -0.00380518 0.00955648
Total force = 0.063054 Total SCF correction = 0.000075
Entering Dynamics: iteration = 388
time = 0.0563 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4535835206 9.4535107708 9.1500686316
H 11.3562290546 11.3878972941 8.5839914433
H 8.7760728921 8.7241951106 6.8133465803
H 6.9477395672 10.5787537619 9.4302777308
H 10.5766887840 6.9679275977 9.4445493756
kinetic energy (Ekin) = 0.01174896 Ry
temperature = 309.16911932 K
Ekin + Etot (const) = -12.10687816 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6682510520
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.6 secs
total energy = -12.11846922 Ry
estimated scf accuracy < 0.00000625 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.6 secs
total energy = -12.11846982 Ry
estimated scf accuracy < 0.00000172 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.6 secs
total energy = -12.11847006 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3643 -4.4900 -3.8285 -2.6359
highest occupied level (ev): -2.6359
! total energy = -12.11847010 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01737999 0.02930869 -0.01755205
atom 2 type 2 force = 0.00099688 -0.00013755 -0.01031106
atom 3 type 2 force = -0.02612087 -0.02543981 0.03743992
atom 4 type 2 force = 0.00317247 0.00023816 0.02446619
atom 5 type 2 force = 0.00457154 -0.00396949 0.00549232
Total force = 0.070592 Total SCF correction = 0.000064
Entering Dynamics: iteration = 389
time = 0.0565 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4538212000 9.4535530360 9.1481524638
H 11.3557639932 11.3879983735 8.5772314993
H 8.7707221836 8.7209669260 6.8123774597
H 6.9459892582 10.5800185837 9.4245420867
H 10.5775793971 6.9686028225 9.4420935723
kinetic energy (Ekin) = 0.01186181 Ry
temperature = 312.13867861 K
Ekin + Etot (const) = -12.10660829 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6558420800
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.7 secs
total energy = -12.11830166 Ry
estimated scf accuracy < 0.00000624 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.7 secs
total energy = -12.11830228 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.7 secs
total energy = -12.11830251 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3628 -4.4892 -3.8288 -2.6289
highest occupied level (ev): -2.6289
! total energy = -12.11830255 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01657527 0.02977561 -0.01853641
atom 2 type 2 force = 0.00079418 -0.00035835 -0.01045548
atom 3 type 2 force = -0.02592159 -0.02539440 0.05379148
atom 4 type 2 force = 0.00387292 0.00008012 0.02566314
atom 5 type 2 force = 0.00467923 -0.00410298 0.00121073
Total force = 0.080865 Total SCF correction = 0.000061
Entering Dynamics: iteration = 390
time = 0.0566 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4540647070 9.4536057696 9.1462297789
H 11.3553067738 11.3880959143 8.5703683134
H 8.7651155139 8.7174879860 6.8119394999
H 6.9442771920 10.5812841966 9.4190598518
H 10.5785162149 6.9692375327 9.4396497243
kinetic energy (Ekin) = 0.01199381 Ry
temperature = 315.61217997 K
Ekin + Etot (const) = -12.10630874 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6387404330
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.8 secs
total energy = -12.11810263 Ry
estimated scf accuracy < 0.00000618 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.8 secs
total energy = -12.11810324 Ry
estimated scf accuracy < 0.00000180 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.25E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.8 secs
total energy = -12.11810349 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3617 -4.4885 -3.8297 -2.6221
highest occupied level (ev): -2.6221
! total energy = -12.11810350 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01586293 0.03029383 -0.01929644
atom 2 type 2 force = 0.00056273 -0.00060527 -0.01060682
atom 3 type 2 force = -0.02578142 -0.02540725 0.06915931
atom 4 type 2 force = 0.00457840 -0.00007727 0.02650500
atom 5 type 2 force = 0.00477736 -0.00420405 -0.00321739
Total force = 0.092317 Total SCF correction = 0.000117
Entering Dynamics: iteration = 391
time = 0.0567 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4543137911 9.4536691539 9.1443003098
H 11.3548551111 11.3881874785 8.5634003910
H 8.7592542672 8.7137581637 6.8121844495
H 6.9426103350 10.5825490465 9.4138393388
H 10.5795002065 6.9698307302 9.4371741063
kinetic energy (Ekin) = 0.01217044 Ry
temperature = 320.26003096 K
Ekin + Etot (const) = -12.10593307 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6173247239
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 25.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.9 secs
total energy = -12.11785221 Ry
estimated scf accuracy < 0.00000669 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.36E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.9 secs
total energy = -12.11785282 Ry
estimated scf accuracy < 0.00000191 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.9 secs
total energy = -12.11785310 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.31E-09, avg # of iterations = 1.0
total cpu time spent up to now is 25.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3607 -4.4876 -3.8311 -2.6153
highest occupied level (ev): -2.6153
! total energy = -12.11785312 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01524078 0.03085594 -0.01970151
atom 2 type 2 force = 0.00034504 -0.00084168 -0.01079032
atom 3 type 2 force = -0.02574472 -0.02551033 0.08284368
atom 4 type 2 force = 0.00527755 -0.00022220 0.02698039
atom 5 type 2 force = 0.00488135 -0.00428173 -0.00771862
Total force = 0.103557 Total SCF correction = 0.000106
Entering Dynamics: iteration = 392
time = 0.0569 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4545682335 9.4537433864 9.1423639141
H 11.3544068555 11.3882707316 8.5563259203
H 8.7531388059 8.7097764413 6.8132474338
H 6.9409955908 10.5838117023 9.4088852419
H 10.5805323987 6.9703816481 9.4346222713
kinetic energy (Ekin) = 0.01242316 Ry
temperature = 326.91039282 K
Ekin + Etot (const) = -12.10542995 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.5921702367
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.0 secs
total energy = -12.11753211 Ry
estimated scf accuracy < 0.00000689 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.61E-08, avg # of iterations = 1.0
total cpu time spent up to now is 26.0 secs
total energy = -12.11753276 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.0 secs
total energy = -12.11753304 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3599 -4.4866 -3.8332 -2.6085
highest occupied level (ev): -2.6085
! total energy = -12.11753307 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01476407 0.03151569 -0.01976787
atom 2 type 2 force = 0.00011442 -0.00108841 -0.01098144
atom 3 type 2 force = -0.02581218 -0.02571547 0.09421833
atom 4 type 2 force = 0.00594493 -0.00035848 0.02709403
atom 5 type 2 force = 0.00498876 -0.00435332 -0.01218540
Total force = 0.113535 Total SCF correction = 0.000084
Entering Dynamics: iteration = 393
time = 0.0570 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4548278666 9.4538286992 9.1404205684
H 11.3539597296 11.3883432372 8.5491430140
H 8.7467684637 8.7055407929 6.8152407712
H 6.9394395495 10.5850708183 9.4041986834
H 10.5816138522 6.9708895795 9.4319501123
kinetic energy (Ekin) = 0.01278545 Ry
temperature = 336.44391354 K
Ekin + Etot (const) = -12.10474762 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.5640468756
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.1 secs
total energy = -12.11712595 Ry
estimated scf accuracy < 0.00000721 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.02E-08, avg # of iterations = 1.0
total cpu time spent up to now is 26.1 secs
total energy = -12.11712667 Ry
estimated scf accuracy < 0.00000208 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.1 secs
total energy = -12.11712693 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.20E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3596 -4.4857 -3.8362 -2.6020
highest occupied level (ev): -2.6020
! total energy = -12.11712698 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01443539 0.03226817 -0.01936433
atom 2 type 2 force = -0.00011670 -0.00133365 -0.01121295
atom 3 type 2 force = -0.02602280 -0.02604789 0.10266442
atom 4 type 2 force = 0.00660638 -0.00048455 0.02684600
atom 5 type 2 force = 0.00509774 -0.00440207 -0.01653268
Total force = 0.121372 Total SCF correction = 0.000073
Entering Dynamics: iteration = 394
time = 0.0572 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4550925749 9.4539253568 9.1384704146
H 11.3535114514 11.3884025737 8.5418493860
H 8.7401411610 8.7010479363 6.8182478622
H 6.9379487424 10.5863251495 9.3997772140
H 10.5827456429 6.9713540428 9.4291147024
kinetic energy (Ekin) = 0.01328772 Ry
temperature = 349.66084975 K
Ekin + Etot (const) = -12.10383926 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.5339009829
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.2 secs
total energy = -12.11661971 Ry
estimated scf accuracy < 0.00000758 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.48E-08, avg # of iterations = 1.0
total cpu time spent up to now is 26.2 secs
total energy = -12.11662051 Ry
estimated scf accuracy < 0.00000222 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.2 secs
total energy = -12.11662077 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3598 -4.4847 -3.8402 -2.5956
highest occupied level (ev): -2.5956
! total energy = -12.11662082 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01427785 0.03313842 -0.01847959
atom 2 type 2 force = -0.00035853 -0.00158843 -0.01146258
atom 3 type 2 force = -0.02638049 -0.02651559 0.10772413
atom 4 type 2 force = 0.00725178 -0.00060109 0.02623207
atom 5 type 2 force = 0.00520939 -0.00443331 -0.02065275
Total force = 0.126473 Total SCF correction = 0.000110
Entering Dynamics: iteration = 395
time = 0.0573 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4553623030 9.4540336652 9.1365137638
H 11.3530596329 11.3884462254 8.5344425715
H 8.7332533658 8.6962932531 6.8223186684
H 6.9365295426 10.5875735454 9.3956147716
H 10.5839288734 6.9717747296 9.4260753581
kinetic energy (Ekin) = 0.01395204 Ry
temperature = 367.14202675 K
Ekin + Etot (const) = -12.10266879 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.5028206603
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.3 secs
total energy = -12.11600206 Ry
estimated scf accuracy < 0.00000827 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 26.3 secs
total energy = -12.11600295 Ry
estimated scf accuracy < 0.00000243 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.3 secs
total energy = -12.11600323 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3607 -4.4838 -3.8452 -2.5893
highest occupied level (ev): -2.5893
! total energy = -12.11600328 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01430699 0.03413683 -0.01709032
atom 2 type 2 force = -0.00061456 -0.00185507 -0.01173274
atom 3 type 2 force = -0.02689846 -0.02712871 0.10909516
atom 4 type 2 force = 0.00787913 -0.00070490 0.02525644
atom 5 type 2 force = 0.00532690 -0.00444814 -0.02443940
Total force = 0.128494 Total SCF correction = 0.000121
Entering Dynamics: iteration = 396
time = 0.0575 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4556370611 9.4541539753 9.1345511044
H 11.3526017460 11.3884715594 8.5269199029
H 8.7260999635 8.6912706891 6.8274667281
H 6.9351881448 10.5888149807 9.3917017223
H 10.5851647041 6.9721514936 9.4227946886
kinetic energy (Ekin) = 0.01478751 Ry
temperature = 389.12706707 K
Ekin + Etot (const) = -12.10121577 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.4719862055
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 26.4 secs
total energy = -12.11526467 Ry
estimated scf accuracy < 0.00000842 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 2.0
total cpu time spent up to now is 26.4 secs
total energy = -12.11526586 Ry
estimated scf accuracy < 0.00000282 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.4 secs
total energy = -12.11526614 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3620 -4.4828 -3.8514 -2.5829
highest occupied level (ev): -2.5829
! total energy = -12.11526618 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01453151 0.03527023 -0.01519798
atom 2 type 2 force = -0.00089449 -0.00214315 -0.01201278
atom 3 type 2 force = -0.02757537 -0.02788533 0.10665359
atom 4 type 2 force = 0.00848450 -0.00079137 0.02392690
atom 5 type 2 force = 0.00545386 -0.00445038 -0.02778459
Total force = 0.127340 Total SCF correction = 0.000067
Entering Dynamics: iteration = 397
time = 0.0576 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4559169282 9.4542866857 9.1325831018
H 11.3521350265 11.3884757309 8.5192786147
H 8.7186742699 8.6859727731 6.8336679321
H 6.9339305266 10.5900486017 9.3880249377
H 10.5864543885 6.9724843125 9.4192396617
kinetic energy (Ekin) = 0.01578740 Ry
temperature = 415.43883761 K
Ekin + Etot (const) = -12.09947878 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.4426097759
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 26.5 secs
total energy = -12.11440335 Ry
estimated scf accuracy < 0.00001000 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 2.0
total cpu time spent up to now is 26.5 secs
total energy = -12.11440462 Ry
estimated scf accuracy < 0.00000327 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.5 secs
total energy = -12.11440496 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.57E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3639 -4.4819 -3.8585 -2.5765
highest occupied level (ev): -2.5765
! total energy = -12.11440502 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01495624 0.03653279 -0.01281427
atom 2 type 2 force = -0.00116505 -0.00242061 -0.01233401
atom 3 type 2 force = -0.02843466 -0.02880205 0.10054833
atom 4 type 2 force = 0.00905793 -0.00086624 0.02223248
atom 5 type 2 force = 0.00558554 -0.00444389 -0.03060406
Total force = 0.123266 Total SCF correction = 0.000073
Entering Dynamics: iteration = 398
time = 0.0578 pico-seconds
Velocity rescaling: T ( 415.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4561600122 9.4544123047 9.1309062250
H 11.3517269129 11.3884553737 8.5126634008
H 8.7120832793 8.6811863000 6.8399304565
H 6.9329512684 10.5910883559 9.3851200088
H 10.5876054921 6.9727232548 9.4159164691
kinetic energy (Ekin) = 0.01230218 Ry
temperature = 323.72680305 K
Ekin + Etot (const) = -12.10210284 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.0510725653
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 26.6 secs
total energy = -12.11354924 Ry
estimated scf accuracy < 0.00000834 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 2.0
total cpu time spent up to now is 26.6 secs
total energy = -12.11355027 Ry
estimated scf accuracy < 0.00000271 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.6 secs
total energy = -12.11355055 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3660 -4.4813 -3.8655 -2.5710
highest occupied level (ev): -2.5710
! total energy = -12.11355060 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01551081 0.03772818 -0.01033561
atom 2 type 2 force = -0.00140044 -0.00265952 -0.01263646
atom 3 type 2 force = -0.02933231 -0.02972665 0.09420893
atom 4 type 2 force = 0.00951540 -0.00091412 0.01932444
atom 5 type 2 force = 0.00570654 -0.00442790 -0.03396576
Total force = 0.119288 Total SCF correction = 0.000068
Entering Dynamics: iteration = 399
time = 0.0579 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4564085496 9.4545511881 9.1292257145
H 11.3513049708 11.3884087552 8.5059234089
H 8.7052026486 8.6761062930 6.8471232412
H 6.9320659695 10.5921190837 9.3824058980
H 10.5888129444 6.9729184741 9.4122578837
kinetic energy (Ekin) = 0.01339451 Ry
temperature = 352.47087559 K
Ekin + Etot (const) = -12.10015610 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.0278930655
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 26.8 secs
total energy = -12.11257140 Ry
estimated scf accuracy < 0.00000960 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.20E-07, avg # of iterations = 2.0
total cpu time spent up to now is 26.8 secs
total energy = -12.11257256 Ry
estimated scf accuracy < 0.00000310 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.8 secs
total energy = -12.11257288 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3686 -4.4806 -3.8735 -2.5653
highest occupied level (ev): -2.5653
! total energy = -12.11257293 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01625625 0.03904139 -0.00744574
atom 2 type 2 force = -0.00164409 -0.00290455 -0.01296252
atom 3 type 2 force = -0.03038793 -0.03078710 0.08472133
atom 4 type 2 force = 0.00994088 -0.00094626 0.01604661
atom 5 type 2 force = 0.00583488 -0.00440347 -0.03664359
Total force = 0.113250 Total SCF correction = 0.000075
Entering Dynamics: iteration = 400
time = 0.0581 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4566628022 9.4547037976 9.1275425862
H 11.3508667941 11.3883334559 8.4990554195
H 8.6980219543 8.6707222806 6.8551526014
H 6.9312788311 10.5931404677 9.3798502384
H 10.5900780130 6.9730702117 9.4082374634
kinetic energy (Ekin) = 0.01458431 Ry
temperature = 383.78008296 K
Ekin + Etot (const) = -12.09798862 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.0090846351
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 26.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 26.9 secs
total energy = -12.11147371 Ry
estimated scf accuracy < 0.00001093 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 2.0
total cpu time spent up to now is 26.9 secs
total energy = -12.11147501 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 26.9 secs
total energy = -12.11147536 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.54E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3717 -4.4801 -3.8823 -2.5593
highest occupied level (ev): -2.5593
! total energy = -12.11147542 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01718337 0.04045903 -0.00420365
atom 2 type 2 force = -0.00189402 -0.00315363 -0.01331571
atom 3 type 2 force = -0.03159294 -0.03197316 0.07254439
atom 4 type 2 force = 0.01033216 -0.00096172 0.01242341
atom 5 type 2 force = 0.00597142 -0.00437052 -0.03855483
Total force = 0.105958 Total SCF correction = 0.000082
Entering Dynamics: iteration = 401
time = 0.0582 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4569230962 9.4548706316 9.1258579800
H 11.3504099151 11.3882270163 8.4920559448
H 8.6905292974 8.6650225513 6.8638982968
H 6.9305937171 10.5941523552 9.3774172530
H 10.5914020461 6.9731787927 9.4038363358
kinetic energy (Ekin) = 0.01582906 Ry
temperature = 416.53526030 K
Ekin + Etot (const) = -12.09564636 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.9954703183
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.0 secs
total energy = -12.11026444 Ry
estimated scf accuracy < 0.00001227 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.0 secs
total energy = -12.11026589 Ry
estimated scf accuracy < 0.00000394 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.0 secs
total energy = -12.11026628 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.79E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3752 -4.4797 -3.8920 -2.5528
highest occupied level (ev): -2.5528
! total energy = -12.11026635 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01827747 0.04196250 -0.00068732
atom 2 type 2 force = -0.00214988 -0.00340647 -0.01369569
atom 3 type 2 force = -0.03293051 -0.03326739 0.05824689
atom 4 type 2 force = 0.01068719 -0.00095973 0.00849118
atom 5 type 2 force = 0.00611572 -0.00432891 -0.03963767
Total force = 0.098476 Total SCF correction = 0.000089
Entering Dynamics: iteration = 402
time = 0.0583 pico-seconds
Velocity rescaling: T ( 416.5K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4571504238 9.4550269704 9.1244280771
H 11.3500009504 11.3881030481 8.4859805196
H 8.6838453942 8.6598569109 6.8718955911
H 6.9301178169 10.5950016289 9.3754363164
H 10.5925860918 6.9732281958 9.3997098664
kinetic energy (Ekin) = 0.01238464 Ry
temperature = 325.89665966 K
Ekin + Etot (const) = -12.09788171 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6864975952
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.1 secs
total energy = -12.10914443 Ry
estimated scf accuracy < 0.00000990 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.1 secs
total energy = -12.10914559 Ry
estimated scf accuracy < 0.00000318 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.97E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.1 secs
total energy = -12.10914591 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3785 -4.4794 -3.9008 -2.5467
highest occupied level (ev): -2.5467
! total energy = -12.10914596 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01934485 0.04329435 0.00248685
atom 2 type 2 force = -0.00237065 -0.00362257 -0.01404699
atom 3 type 2 force = -0.03417180 -0.03444818 0.04664660
atom 4 type 2 force = 0.01095173 -0.00094010 0.00363326
atom 5 type 2 force = 0.00624586 -0.00428350 -0.04134763
Total force = 0.094351 Total SCF correction = 0.000080
Entering Dynamics: iteration = 403
time = 0.0585 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4573845526 9.4551985306 9.1229990485
H 11.3495685769 11.3879433090 8.4797663882
H 8.6768240638 8.6543511141 6.8803534945
H 6.9297500589 10.5958416196 9.3734912562
H 10.5938318120 6.9732353017 9.3951751124
kinetic energy (Ekin) = 0.01345357 Ry
temperature = 354.02515154 K
Ekin + Etot (const) = -12.09569239 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.6846058179
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.2 secs
total energy = -12.10794106 Ry
estimated scf accuracy < 0.00001097 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.2 secs
total energy = -12.10794233 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.2 secs
total energy = -12.10794268 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3820 -4.4793 -3.9103 -2.5400
highest occupied level (ev): -2.5400
! total energy = -12.10794274 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02053233 0.04466070 0.00576847
atom 2 type 2 force = -0.00259664 -0.00384225 -0.01442068
atom 3 type 2 force = -0.03549225 -0.03568656 0.03386410
atom 4 type 2 force = 0.01117566 -0.00090248 -0.00145502
atom 5 type 2 force = 0.00638090 -0.00422941 -0.04215264
Total force = 0.091226 Total SCF correction = 0.000085
Entering Dynamics: iteration = 404
time = 0.0586 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4576259002 9.4553857925 9.1215720481
H 11.3491105631 11.3877456299 8.4734098608
H 8.6694522673 8.6484929326 6.8891457869
H 6.9294926543 10.5966726989 9.3715318286
H 10.5951405399 6.9732006445 9.3902241248
kinetic energy (Ekin) = 0.01451738 Ry
temperature = 382.01873089 K
Ekin + Etot (const) = -12.09342536 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6885477572
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.3 secs
total energy = -12.10666914 Ry
estimated scf accuracy < 0.00001195 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.3 secs
total energy = -12.10667055 Ry
estimated scf accuracy < 0.00000384 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.3 secs
total energy = -12.10667093 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3856 -4.4793 -3.9202 -2.5326
highest occupied level (ev): -2.5326
! total energy = -12.10667099 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02181649 0.04603523 0.00907301
atom 2 type 2 force = -0.00282645 -0.00406406 -0.01481888
atom 3 type 2 force = -0.03686894 -0.03696029 0.02041554
atom 4 type 2 force = 0.01135830 -0.00084594 -0.00668868
atom 5 type 2 force = 0.00652061 -0.00416494 -0.04202708
Total force = 0.089802 Total SCF correction = 0.000088
Entering Dynamics: iteration = 405
time = 0.0588 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4578749179 9.4555892394 9.1201482374
H 11.3486246396 11.3875078205 8.4669070053
H 8.6617164107 8.6422697891 6.8981396713
H 6.9293474065 10.5974954249 9.3695063540
H 10.5965136551 6.9731248609 9.3848581434
kinetic energy (Ekin) = 0.01555421 Ry
temperature = 409.30248147 K
Ekin + Etot (const) = -12.09111678 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6983806034
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.4 secs
total energy = -12.10534660 Ry
estimated scf accuracy < 0.00001282 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.4 secs
total energy = -12.10534814 Ry
estimated scf accuracy < 0.00000413 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.4 secs
total energy = -12.10534854 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3894 -4.4795 -3.9304 -2.5243
highest occupied level (ev): -2.5243
! total energy = -12.10534861 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02317071 0.04738837 0.01230711
atom 2 type 2 force = -0.00305961 -0.00428771 -0.01524071
atom 3 type 2 force = -0.03827261 -0.03824216 0.00680706
atom 4 type 2 force = 0.01149813 -0.00076987 -0.01196677
atom 5 type 2 force = 0.00666338 -0.00408862 -0.04097388
Total force = 0.090463 Total SCF correction = 0.000089
Entering Dynamics: iteration = 406
time = 0.0589 pico-seconds
Velocity rescaling: T ( 409.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4580962552 9.4557800767 9.1189336010
H 11.3481784152 11.3872618866 8.4611892384
H 8.6547156108 8.6365643650 6.9059067988
H 6.9293365934 10.5981921813 9.3676541244
H 10.5977550140 6.9730196075 9.3798595851
kinetic energy (Ekin) = 0.01219026 Ry
temperature = 320.78151769 K
Ekin + Etot (const) = -12.09315835 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4686956196
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.5 secs
total energy = -12.10418770 Ry
estimated scf accuracy < 0.00001004 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.5 secs
total energy = -12.10418893 Ry
estimated scf accuracy < 0.00000325 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.5 secs
total energy = -12.10418924 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3926 -4.4798 -3.9393 -2.5163
highest occupied level (ev): -2.5163
! total energy = -12.10418929 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02436456 0.04848927 0.01492083
atom 2 type 2 force = -0.00326037 -0.00447906 -0.01562675
atom 3 type 2 force = -0.03946681 -0.03931633 -0.00282132
atom 4 type 2 force = 0.01157507 -0.00068464 -0.01778139
atom 5 type 2 force = 0.00678755 -0.00400924 -0.04075471
Total force = 0.093421 Total SCF correction = 0.000077
Entering Dynamics: iteration = 407
time = 0.0591 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4583261585 9.4559879617 9.1177242103
H 11.3476999965 11.3869717245 8.4553171663
H 8.6473250983 8.6304707142 6.9136460673
H 6.9294400776 10.5988821772 9.3656263135
H 10.5990633962 6.9728747652 9.3744585970
kinetic energy (Ekin) = 0.01302806 Ry
temperature = 342.82806875 K
Ekin + Etot (const) = -12.09116123 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.4895325949
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.6 secs
total energy = -12.10301636 Ry
estimated scf accuracy < 0.00001067 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.6 secs
total energy = -12.10301770 Ry
estimated scf accuracy < 0.00000347 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.6 secs
total energy = -12.10301804 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.20E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3957 -4.4803 -3.9484 -2.5073
highest occupied level (ev): -2.5073
! total energy = -12.10301809 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02556951 0.04950687 0.01730363
atom 2 type 2 force = -0.00346363 -0.00467208 -0.01603159
atom 3 type 2 force = -0.04062139 -0.04033970 -0.01201232
atom 4 type 2 force = 0.01160529 -0.00057917 -0.02342216
atom 5 type 2 force = 0.00691023 -0.00391593 -0.03963819
Total force = 0.097132 Total SCF correction = 0.000077
Entering Dynamics: iteration = 408
time = 0.0592 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4585650515 9.4562132523 9.1165209033
H 11.3471873763 11.3866354282 8.4492867912
H 8.6395334723 8.6239787315 6.9212667209
H 6.9296581575 10.5995664543 9.3633672221
H 10.6004400129 6.9726912553 9.3686662040
kinetic energy (Ekin) = 0.01387140 Ry
temperature = 365.02011205 K
Ekin + Etot (const) = -12.08914669 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 0.0000000000 -1.5150070880
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.7 secs
total energy = -12.10184858 Ry
estimated scf accuracy < 0.00001125 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.7 secs
total energy = -12.10185005 Ry
estimated scf accuracy < 0.00000368 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.7 secs
total energy = -12.10185040 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.3987 -4.4809 -3.9575 -2.4973
highest occupied level (ev): -2.4973
! total energy = -12.10185045 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02676054 0.05041494 0.01939050
atom 2 type 2 force = -0.00366795 -0.00486546 -0.01645699
atom 3 type 2 force = -0.04171168 -0.04129040 -0.02048374
atom 4 type 2 force = 0.01158866 -0.00045251 -0.02874287
atom 5 type 2 force = 0.00703043 -0.00380656 -0.03766224
Total force = 0.101238 Total SCF correction = 0.000077
Entering Dynamics: iteration = 409
time = 0.0594 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4588133530 9.4564562677 9.1153244136
H 11.3466385372 11.3862510883 8.4430939125
H 8.6313299669 8.6170790293 6.9286851091
H 6.9299906689 10.6002462630 9.3608243108
H 10.6018860512 6.9724701578 9.3625019175
kinetic energy (Ekin) = 0.01472614 Ry
temperature = 387.51214666 K
Ekin + Etot (const) = -12.08712432 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 0.0000000000 -1.5445863330
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.8 secs
total energy = -12.10070013 Ry
estimated scf accuracy < 0.00001181 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.8 secs
total energy = -12.10070172 Ry
estimated scf accuracy < 0.00000389 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.8 secs
total energy = -12.10070208 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4015 -4.4817 -3.9665 -2.4862
highest occupied level (ev): -2.4862
! total energy = -12.10070214 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02791318 0.05118769 0.02111867
atom 2 type 2 force = -0.00387269 -0.00505885 -0.01690226
atom 3 type 2 force = -0.04271070 -0.04214548 -0.02799623
atom 4 type 2 force = 0.01152415 -0.00030409 -0.03359389
atom 5 type 2 force = 0.00714606 -0.00367927 -0.03488923
Total force = 0.105352 Total SCF correction = 0.000077
Entering Dynamics: iteration = 410
time = 0.0595 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4590714681 9.4567172797 9.1141353487
H 11.3460514574 11.3858167950 8.4367341336
H 8.6227047174 8.6097631641 6.9358270502
H 6.9304369749 10.6009230689 9.3579496788
H 10.6034026529 6.9722127295 9.3559931195
kinetic energy (Ekin) = 0.01560094 Ry
temperature = 410.53221028 K
Ekin + Etot (const) = -12.08510120 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 0.0000000000 -1.5776272607
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.0 secs
total energy = -12.09958630 Ry
estimated scf accuracy < 0.00001238 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.0 secs
total energy = -12.09958803 Ry
estimated scf accuracy < 0.00000411 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.0 secs
total energy = -12.09958841 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 28.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4040 -4.4827 -3.9753 -2.4740
highest occupied level (ev): -2.4740
! total energy = -12.09958847 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02900292 0.05180043 0.02243366
atom 2 type 2 force = -0.00407668 -0.00525158 -0.01736753
atom 3 type 2 force = -0.04359177 -0.04288274 -0.03435212
atom 4 type 2 force = 0.01141135 -0.00013428 -0.03783019
atom 5 type 2 force = 0.00725418 -0.00353183 -0.03140595
Total force = 0.109113 Total SCF correction = 0.000078
Entering Dynamics: iteration = 411
time = 0.0596 pico-seconds
Velocity rescaling: T ( 410.5K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4593023132 9.4569586161 9.1131267706
H 11.3455093407 11.3853936854 8.4311260184
H 8.6149010279 8.6030857957 6.9415930899
H 6.9309311776 10.6015003067 9.3551187642
H 10.6047707421 6.9719577935 9.3501189947
kinetic energy (Ekin) = 0.01211938 Ry
temperature = 318.91639904 K
Ekin + Etot (const) = -12.08746910 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -1.3818867404
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.1 secs
total energy = -12.09868281 Ry
estimated scf accuracy < 0.00000955 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.1 secs
total energy = -12.09868417 Ry
estimated scf accuracy < 0.00000319 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.1 secs
total energy = -12.09868447 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.82E-09, avg # of iterations = 2.0
total cpu time spent up to now is 28.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4058 -4.4837 -3.9827 -2.4625
highest occupied level (ev): -2.4625
! total energy = -12.09868451 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02984985 0.05214344 0.02311287
atom 2 type 2 force = -0.00424845 -0.00541362 -0.01778559
atom 3 type 2 force = -0.04420787 -0.04338005 -0.03686422
atom 4 type 2 force = 0.01126707 0.00003442 -0.04227947
atom 5 type 2 force = 0.00733939 -0.00338418 -0.02933376
Total force = 0.111997 Total SCF correction = 0.000068
Entering Dynamics: iteration = 412
time = 0.0598 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4595436528 9.4572182851 9.1121263184
H 11.3449252730 11.3849171194 8.4253422805
H 8.6066608106 8.5959800737 6.9469951160
H 6.9315366363 10.6020778843 9.3518703635
H 10.6062113036 6.9716694407 9.3439552155
kinetic energy (Ekin) = 0.01295297 Ry
temperature = 340.85207388 K
Ekin + Etot (const) = -12.08573154 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4197002968
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.2 secs
total energy = -12.09783165 Ry
estimated scf accuracy < 0.00001015 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.2 secs
total energy = -12.09783314 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.2 secs
total energy = -12.09783345 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 2.0
total cpu time spent up to now is 28.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4073 -4.4849 -3.9898 -2.4498
highest occupied level (ev): -2.4498
! total energy = -12.09783350 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03060027 0.05229347 0.02332419
atom 2 type 2 force = -0.00441919 -0.00557549 -0.01821863
atom 3 type 2 force = -0.04466677 -0.04373001 -0.03808876
atom 4 type 2 force = 0.01107235 0.00022610 -0.04586618
atom 5 type 2 force = 0.00741334 -0.00321407 -0.02666623
Total force = 0.113835 Total SCF correction = 0.000069
Entering Dynamics: iteration = 413
time = 0.0599 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4597957508 9.4574963394 9.1111340666
H 11.3442975681 11.3843854985 8.4193786439
H 8.5979795341 8.5884425423 6.9520210371
H 6.9322514282 10.6026576946 9.3481690601
H 10.6077250678 6.9713493507 9.3375281222
kinetic energy (Ekin) = 0.01386768 Ry
temperature = 364.92212881 K
Ekin + Etot (const) = -12.08396582 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4588251330
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.3 secs
total energy = -12.09703639 Ry
estimated scf accuracy < 0.00001083 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.3 secs
total energy = -12.09703803 Ry
estimated scf accuracy < 0.00000365 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.3 secs
total energy = -12.09703835 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 28.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4085 -4.4862 -3.9966 -2.4360
highest occupied level (ev): -2.4360
! total energy = -12.09703841 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03124381 0.05224209 0.02306402
atom 2 type 2 force = -0.00458703 -0.00573532 -0.01866951
atom 3 type 2 force = -0.04496045 -0.04392770 -0.03799426
atom 4 type 2 force = 0.01082830 0.00044120 -0.04846790
atom 5 type 2 force = 0.00747536 -0.00302027 -0.02348241
Total force = 0.114532 Total SCF correction = 0.000070
Entering Dynamics: iteration = 414
time = 0.0601 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4600588335 9.4577927609 9.1101499236
H 11.3436245690 11.3837972446 8.4132306564
H 8.5888542984 8.5804712495 6.9566717861
H 6.9330731435 10.6032418615 9.3439891634
H 10.6093126470 6.9709994372 9.3308691532
kinetic energy (Ekin) = 0.01486722 Ry
temperature = 391.22460700 K
Ekin + Etot (const) = -12.08217119 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4983999465
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.4 secs
total energy = -12.09629783 Ry
estimated scf accuracy < 0.00001161 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.45E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.4 secs
total energy = -12.09629962 Ry
estimated scf accuracy < 0.00000392 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.4 secs
total energy = -12.09629997 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4094 -4.4877 -4.0031 -2.4211
highest occupied level (ev): -2.4211
! total energy = -12.09630002 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03176959 0.05198546 0.02238026
atom 2 type 2 force = -0.00474869 -0.00589127 -0.01915094
atom 3 type 2 force = -0.04508414 -0.04397228 -0.03659461
atom 4 type 2 force = 0.01053825 0.00067862 -0.05000146
atom 5 type 2 force = 0.00752499 -0.00280053 -0.01988156
Total force = 0.114076 Total SCF correction = 0.000071
Entering Dynamics: iteration = 415
time = 0.0602 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4603330857 9.4581074593 9.1091736490
H 11.3429046791 11.3831508176 8.4068935640
H 8.5792838821 8.5720657552 6.9609611840
H 6.9339989181 10.6038327293 9.3393155304
H 10.6109745313 6.9706218701 9.3240138651
kinetic energy (Ekin) = 0.01595125 Ry
temperature = 419.75050099 K
Ekin + Etot (const) = -12.08034878 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.5375496415
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.5 secs
total energy = -12.09561457 Ry
estimated scf accuracy < 0.00001248 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.56E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.5 secs
total energy = -12.09561651 Ry
estimated scf accuracy < 0.00000421 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.5 secs
total energy = -12.09561689 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.09E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4098 -4.4893 -4.0093 -2.4050
highest occupied level (ev): -2.4050
! total energy = -12.09561695 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03218344 0.05152079 0.02120357
atom 2 type 2 force = -0.00490905 -0.00604603 -0.01963871
atom 3 type 2 force = -0.04503079 -0.04385955 -0.03390735
atom 4 type 2 force = 0.01019784 0.00094057 -0.05039065
atom 5 type 2 force = 0.00755855 -0.00255578 -0.01593621
Total force = 0.112468 Total SCF correction = 0.000074
Entering Dynamics: iteration = 416
time = 0.0604 pico-seconds
Velocity rescaling: T ( 419.8K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4605762550 9.4583916207 9.1083557559
H 11.3422476063 11.3825446236 8.4013422307
H 8.5707483468 8.5645266165 6.9642526480
H 6.9348822710 10.6043415398 9.3348668364
H 10.6124541336 6.9702774359 9.3180610064
kinetic energy (Ekin) = 0.01231107 Ry
temperature = 323.96060072 K
Ekin + Etot (const) = -12.08330588 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3347195192
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.6 secs
total energy = -12.09508870 Ry
estimated scf accuracy < 0.00000975 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.6 secs
total energy = -12.09509022 Ry
estimated scf accuracy < 0.00000329 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.11E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.6 secs
total energy = -12.09509050 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4099 -4.4909 -4.0143 -2.3905
highest occupied level (ev): -2.3905
! total energy = -12.09509055 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03242027 0.05093010 0.01978880
atom 2 type 2 force = -0.00503910 -0.00617142 -0.02007324
atom 3 type 2 force = -0.04482018 -0.04362146 -0.02864536
atom 4 type 2 force = 0.00986481 0.00118601 -0.05133753
atom 5 type 2 force = 0.00757420 -0.00232322 -0.01386169
Total force = 0.110564 Total SCF correction = 0.000070
Entering Dynamics: iteration = 417
time = 0.0605 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4608308226 9.4586936880 9.1075448201
H 11.3415407751 11.3818774903 8.3955926854
H 8.5617702374 8.5565567404 6.9672612552
H 6.9358630333 10.6048620615 9.3299112133
H 10.6140085269 6.9699100613 9.3119712712
kinetic energy (Ekin) = 0.01338020 Ry
temperature = 352.09447936 K
Ekin + Etot (const) = -12.08171035 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3708692117
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.7 secs
total energy = -12.09460283 Ry
estimated scf accuracy < 0.00001069 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.7 secs
total energy = -12.09460450 Ry
estimated scf accuracy < 0.00000360 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.7 secs
total energy = -12.09460481 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.59E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4097 -4.4925 -4.0191 -2.3749
highest occupied level (ev): -2.3749
! total energy = -12.09460486 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03255281 0.05015091 0.01799136
atom 2 type 2 force = -0.00516427 -0.00629503 -0.02052200
atom 3 type 2 force = -0.04444675 -0.04324480 -0.02228324
atom 4 type 2 force = 0.00948606 0.00145370 -0.05110410
atom 5 type 2 force = 0.00757215 -0.00206477 -0.01153804
Total force = 0.107827 Total SCF correction = 0.000073
Entering Dynamics: iteration = 418
time = 0.0607 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4610968351 9.4590133873 9.1067402097
H 11.3407829496 11.3811481970 8.3896404970
H 8.5523532414 8.5481598461 6.9700498280
H 6.9369374651 10.6053969376 9.3244509658
H 10.6156376909 6.9695222981 9.3057676044
kinetic energy (Ekin) = 0.01453651 Ry
temperature = 382.52212855 K
Ekin + Etot (const) = -12.08006835 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4049164067
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.8 secs
total energy = -12.09414636 Ry
estimated scf accuracy < 0.00001169 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.8 secs
total energy = -12.09414818 Ry
estimated scf accuracy < 0.00000393 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 28.8 secs
total energy = -12.09414852 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.70E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4092 -4.4944 -4.0236 -2.3584
highest occupied level (ev): -2.3584
! total energy = -12.09414857 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03259100 0.04919887 0.01586042
atom 2 type 2 force = -0.00528372 -0.00641487 -0.02098981
atom 3 type 2 force = -0.04392615 -0.04274670 -0.01497582
atom 4 type 2 force = 0.00906424 0.00174401 -0.04969733
atom 5 type 2 force = 0.00755463 -0.00178132 -0.00902159
Total force = 0.104507 Total SCF correction = 0.000075
Entering Dynamics: iteration = 419
time = 0.0608 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4613743058 9.4593503839 9.1059411755
H 11.3399729503 11.3803555606 8.3834810459
H 8.5425024993 8.5393408522 6.9726905228
H 6.9381014013 10.6059490349 9.3184999850
H 10.6173414526 6.9691169455 9.2994748545
kinetic energy (Ekin) = 0.01576694 Ry
temperature = 414.90050631 K
Ekin + Etot (const) = -12.07838163 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4360939371
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 28.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 28.9 secs
total energy = -12.09370736 Ry
estimated scf accuracy < 0.00001274 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.59E-07, avg # of iterations = 2.0
total cpu time spent up to now is 28.9 secs
total energy = -12.09370935 Ry
estimated scf accuracy < 0.00000429 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.0 secs
total energy = -12.09370972 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4085 -4.4963 -4.0280 -2.3410
highest occupied level (ev): -2.3410
! total energy = -12.09370977 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03254698 0.04809094 0.01344880
atom 2 type 2 force = -0.00539717 -0.00653073 -0.02147735
atom 3 type 2 force = -0.04327342 -0.04214294 -0.00692038
atom 4 type 2 force = 0.00860184 0.00205622 -0.04716428
atom 5 type 2 force = 0.00752177 -0.00147349 -0.00636815
Total force = 0.100918 Total SCF correction = 0.000078
Entering Dynamics: iteration = 420
time = 0.0610 pico-seconds
Velocity rescaling: T ( 414.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4616216910 9.4596538507 9.1052664593
H 11.3392308878 11.3796170690 8.3780313894
H 8.5336987950 8.5314256395 6.9748676560
H 6.9391760721 10.6064388050 9.3129739535
H 10.6188644894 6.9687577111 9.2940610444
kinetic energy (Ekin) = 0.01241686 Ry
temperature = 326.74441084 K
Ekin + Etot (const) = -12.08129292 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2465647363
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.1 secs
total energy = -12.09334149 Ry
estimated scf accuracy < 0.00001016 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.1 secs
total energy = -12.09334306 Ry
estimated scf accuracy < 0.00000342 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.1 secs
total energy = -12.09334335 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4078 -4.4981 -4.0317 -2.3254
highest occupied level (ev): -2.3254
! total energy = -12.09334339 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03244618 0.04701754 0.01117124
atom 2 type 2 force = -0.00548589 -0.00662320 -0.02191378
atom 3 type 2 force = -0.04261139 -0.04154780 0.00229289
atom 4 type 2 force = 0.00817099 0.00234295 -0.04564931
atom 5 type 2 force = 0.00748012 -0.00118949 -0.00542594
Total force = 0.098653 Total SCF correction = 0.000069
Entering Dynamics: iteration = 421
time = 0.0611 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4618804835 9.4599738478 9.1045956706
H 11.3384346552 11.3788131770 8.3723653465
H 8.5244743272 8.5231001656 6.9770674301
H 6.9403314268 10.6069517105 9.3069971606
H 10.6204613881 6.9683867312 9.2885936561
kinetic energy (Ekin) = 0.01357238 Ry
temperature = 357.15155688 K
Ekin + Etot (const) = -12.07977101 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2705659123
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.2 secs
total energy = -12.09296703 Ry
estimated scf accuracy < 0.00001114 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.2 secs
total energy = -12.09296875 Ry
estimated scf accuracy < 0.00000375 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.2 secs
total energy = -12.09296906 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.53E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4069 -4.5001 -4.0354 -2.3090
highest occupied level (ev): -2.3090
! total energy = -12.09296911 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03229830 0.04583377 0.00872770
atom 2 type 2 force = -0.00556984 -0.00671324 -0.02237082
atom 3 type 2 force = -0.04185785 -0.04088753 0.01177986
atom 4 type 2 force = 0.00770388 0.00265086 -0.04311367
atom 5 type 2 force = 0.00742551 -0.00088385 -0.00438701
Total force = 0.096745 Total SCF correction = 0.000072
Entering Dynamics: iteration = 422
time = 0.0612 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4621506314 9.4603099592 9.1039279504
H 11.3375834236 11.3779429954 8.3664784044
H 8.5148365366 8.5143709503 6.9793835238
H 6.9415628530 10.6074907917 9.3005946444
H 10.6221316095 6.9680070237 9.2830829487
kinetic energy (Ekin) = 0.01478695 Ry
temperature = 389.11245183 K
Ekin + Etot (const) = -12.07818216 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2909825711
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.3 secs
total energy = -12.09257088 Ry
estimated scf accuracy < 0.00001215 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.52E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.3 secs
total energy = -12.09257275 Ry
estimated scf accuracy < 0.00000410 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.3 secs
total energy = -12.09257309 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4060 -4.5021 -4.0391 -2.2919
highest occupied level (ev): -2.2919
! total energy = -12.09257315 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03212117 0.04456330 0.00617607
atom 2 type 2 force = -0.00564751 -0.00679899 -0.02285073
atom 3 type 2 force = -0.04103661 -0.04018406 0.02124005
atom 4 type 2 force = 0.00720377 0.00297869 -0.03964184
atom 5 type 2 force = 0.00735917 -0.00055894 -0.00327302
Total force = 0.095412 Total SCF correction = 0.000075
Entering Dynamics: iteration = 423
time = 0.0614 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4624320725 9.4606617380 9.1032624016
H 11.3366764259 11.3770056777 8.3603658241
H 8.5047935326 8.5052449400 6.9819093510
H 6.9428654124 10.6080592858 9.2938006873
H 10.6238744986 6.9676217970 9.2775399219
kinetic energy (Ekin) = 0.01605040 Ry
temperature = 422.35954032 K
Ekin + Etot (const) = -12.07652275 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3074288352
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.4 secs
total energy = -12.09214095 Ry
estimated scf accuracy < 0.00001318 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.4 secs
total energy = -12.09214298 Ry
estimated scf accuracy < 0.00000445 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.4 secs
total energy = -12.09214335 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.77E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4051 -4.5043 -4.0430 -2.2741
highest occupied level (ev): -2.2741
! total energy = -12.09214341 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03193100 0.04322832 0.00357287
atom 2 type 2 force = -0.00571904 -0.00688051 -0.02335450
atom 3 type 2 force = -0.04016827 -0.03945642 0.03035235
atom 4 type 2 force = 0.00667398 0.00332520 -0.03534612
atom 5 type 2 force = 0.00728234 -0.00021660 -0.00210566
Total force = 0.094766 Total SCF correction = 0.000078
Entering Dynamics: iteration = 424
time = 0.0615 pico-seconds
Velocity rescaling: T ( 422.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4626804945 9.4609734119 9.1027027398
H 11.3358555449 11.3761477745 8.3549835889
H 8.4959327482 8.4971640180 6.9843378059
H 6.9440290984 10.6085712415 9.2877257838
H 10.6254152975 6.9672949929 9.2728475211
kinetic energy (Ekin) = 0.01241433 Ry
temperature = 326.67788165 K
Ekin + Etot (const) = -12.07972908 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1129885024
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.5 secs
total energy = -12.09173759 Ry
estimated scf accuracy < 0.00001026 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.5 secs
total energy = -12.09173917 Ry
estimated scf accuracy < 0.00000347 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.5 secs
total energy = -12.09173946 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4043 -4.5063 -4.0465 -2.2585
highest occupied level (ev): -2.2585
! total energy = -12.09173951 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03177776 0.04206517 0.00137410
atom 2 type 2 force = -0.00577171 -0.00694311 -0.02380527
atom 3 type 2 force = -0.03941699 -0.03884353 0.03946726
atom 4 type 2 force = 0.00620115 0.00363512 -0.03270660
atom 5 type 2 force = 0.00720978 0.00008635 -0.00254225
Total force = 0.096070 Total SCF correction = 0.000069
Entering Dynamics: iteration = 425
time = 0.0617 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4629400889 9.4612998751 9.1021435610
H 11.3349776714 11.3752213119 8.3493662900
H 8.4866827432 8.4886995380 6.9871559778
H 6.9452540174 10.6091190920 9.2813279211
H 10.6270272889 6.9669690415 9.2681300170
kinetic energy (Ekin) = 0.01356397 Ry
temperature = 356.93014550 K
Ekin + Etot (const) = -12.07817554 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1214435930
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.6 secs
total energy = -12.09128091 Ry
estimated scf accuracy < 0.00001117 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.6 secs
total energy = -12.09128264 Ry
estimated scf accuracy < 0.00000380 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.6 secs
total energy = -12.09128295 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4037 -4.5084 -4.0502 -2.2423
highest occupied level (ev): -2.2423
! total energy = -12.09128300 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03164634 0.04088295 -0.00078046
atom 2 type 2 force = -0.00582058 -0.00700353 -0.02428095
atom 3 type 2 force = -0.03866016 -0.03824434 0.04760613
atom 4 type 2 force = 0.00570355 0.00396246 -0.02939126
atom 5 type 2 force = 0.00713085 0.00040245 -0.00293197
Total force = 0.097679 Total SCF correction = 0.000073
Entering Dynamics: iteration = 426
time = 0.0618 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4632108094 9.4616407118 9.1015841078
H 11.3340423230 11.3742256934 8.3435092303
H 8.4770509908 8.4798574166 6.9904442335
H 6.9465352557 10.6097060696 9.2746398361
H 10.6287096935 6.9666470640 9.2633835613
kinetic energy (Ekin) = 0.01477516 Ry
temperature = 388.80212932 K
Ekin + Etot (const) = -12.07650784 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1266919583
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.7 secs
total energy = -12.09076297 Ry
estimated scf accuracy < 0.00001214 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.52E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.7 secs
total energy = -12.09076485 Ry
estimated scf accuracy < 0.00000414 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.7 secs
total energy = -12.09076518 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.60E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4032 -4.5105 -4.0544 -2.2256
highest occupied level (ev): -2.2256
! total energy = -12.09076524 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03155011 0.03970145 -0.00285125
atom 2 type 2 force = -0.00586426 -0.00706007 -0.02478371
atom 3 type 2 force = -0.03791792 -0.03767580 0.05445945
atom 4 type 2 force = 0.00518479 0.00430566 -0.02549867
atom 5 type 2 force = 0.00704728 0.00072876 -0.00326755
Total force = 0.099286 Total SCF correction = 0.000076
Entering Dynamics: iteration = 427
time = 0.0620 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4634926223 9.4619955067 9.1010236522
H 11.3330490682 11.3731603607 8.3374074454
H 8.4670448202 8.4706432679 6.9942702456
H 6.9478676909 10.6103355631 9.2676999662
H 10.6304616861 6.9663322826 9.2586048404
kinetic energy (Ekin) = 0.01604678 Ry
temperature = 422.26425655 K
Ekin + Etot (const) = -12.07471846 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1288895057
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 29.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.8 secs
total energy = -12.09017815 Ry
estimated scf accuracy < 0.00001314 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 2.0
total cpu time spent up to now is 29.8 secs
total energy = -12.09018020 Ry
estimated scf accuracy < 0.00000450 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.9 secs
total energy = -12.09018056 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4029 -4.5129 -4.0589 -2.2084
highest occupied level (ev): -2.2084
! total energy = -12.09018062 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03149824 0.03853581 -0.00480642
atom 2 type 2 force = -0.00590321 -0.00711301 -0.02531420
atom 3 type 2 force = -0.03720396 -0.03714899 0.05975869
atom 4 type 2 force = 0.00464836 0.00466311 -0.02113891
atom 5 type 2 force = 0.00696056 0.00106308 -0.00354201
Total force = 0.100569 Total SCF correction = 0.000081
Entering Dynamics: iteration = 428
time = 0.0621 pico-seconds
Velocity rescaling: T ( 422.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4637412324 9.4623081064 9.1005495626
H 11.3321535776 11.3721921705 8.3320143773
H 8.4582433982 8.4625099722 6.9980852184
H 6.9490366809 10.6109121995 9.2616417170
H 10.6320071464 6.9660774553 9.2545419516
kinetic energy (Ekin) = 0.01243571 Ry
temperature = 327.24048999 K
Ekin + Etot (const) = -12.07774491 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9509017491
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.0 secs
total energy = -12.08961746 Ry
estimated scf accuracy < 0.00001025 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.0 secs
total energy = -12.08961906 Ry
estimated scf accuracy < 0.00000352 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.0 secs
total energy = -12.08961934 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4029 -4.5150 -4.0631 -2.1935
highest occupied level (ev): -2.1935
! total energy = -12.08961939 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03150997 0.03758628 -0.00631886
atom 2 type 2 force = -0.00593001 -0.00715236 -0.02579096
atom 3 type 2 force = -0.03664904 -0.03676164 0.06468727
atom 4 type 2 force = 0.00418203 0.00497766 -0.01868675
atom 5 type 2 force = 0.00688706 0.00135006 -0.00518483
Total force = 0.102682 Total SCF correction = 0.000072
Entering Dynamics: iteration = 429
time = 0.0623 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4640009207 9.4626339207 9.1000732514
H 11.3311995314 11.3711533547 8.3263666378
H 8.4490800875 8.4540136760 7.0025389417
H 6.9502469661 10.6115379875 9.2553989467
H 10.6336206127 6.9658359591 9.2504278654
kinetic energy (Ekin) = 0.01362833 Ry
temperature = 358.62393832 K
Ekin + Etot (const) = -12.07599105 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -0.9483399356
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.1 secs
total energy = -12.08898337 Ry
estimated scf accuracy < 0.00001121 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.1 secs
total energy = -12.08898514 Ry
estimated scf accuracy < 0.00000387 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.84E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.1 secs
total energy = -12.08898544 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4031 -4.5172 -4.0678 -2.1782
highest occupied level (ev): -2.1782
! total energy = -12.08898549 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03158283 0.03667870 -0.00767528
atom 2 type 2 force = -0.00595500 -0.00719030 -0.02629520
atom 3 type 2 force = -0.03614500 -0.03643376 0.06767815
atom 4 type 2 force = 0.00370272 0.00530460 -0.01587812
atom 5 type 2 force = 0.00681446 0.00164077 -0.00674227
Total force = 0.103842 Total SCF correction = 0.000076
Entering Dynamics: iteration = 430
time = 0.0624 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4642717128 9.4629726304 9.0995942418
H 11.3301866829 11.3700435387 8.3204592481
H 8.4395598653 8.4451576169 7.0076609487
H 6.9514938135 10.6122161554 9.2489993889
H 10.6353013678 6.9656106645 9.2462472031
kinetic energy (Ekin) = 0.01490284 Ry
temperature = 392.16193258 K
Ekin + Etot (const) = -12.07408266 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -0.9446287235
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.2 secs
total energy = -12.08827538 Ry
estimated scf accuracy < 0.00001226 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.2 secs
total energy = -12.08827732 Ry
estimated scf accuracy < 0.00000425 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.2 secs
total energy = -12.08827765 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4036 -4.5195 -4.0730 -2.1624
highest occupied level (ev): -2.1624
! total energy = -12.08827770 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03171883 0.03582105 -0.00886880
atom 2 type 2 force = -0.00597691 -0.00722536 -0.02682843
atom 3 type 2 force = -0.03570025 -0.03617049 0.06862427
atom 4 type 2 force = 0.00321417 0.00564208 -0.01278477
atom 5 type 2 force = 0.00674416 0.00193272 -0.00818224
Total force = 0.103872 Total SCF correction = 0.000081
Entering Dynamics: iteration = 431
time = 0.0626 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4645536567 9.4633239341 9.0991121140
H 11.3291148157 11.3688623763 8.3142869427
H 8.4296871232 8.4359443945 7.0134605818
H 6.9527723990 10.6129500357 9.2424735886
H 10.6370487177 6.9654044545 9.2419857457
kinetic energy (Ekin) = 0.01625313 Ry
temperature = 427.69442345 K
Ekin + Etot (const) = -12.07202457 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 0.0000000000 -0.9403073556
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.3 secs
total energy = -12.08749539 Ry
estimated scf accuracy < 0.00001337 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.67E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.3 secs
total energy = -12.08749752 Ry
estimated scf accuracy < 0.00000465 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.3 secs
total energy = -12.08749788 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.76E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4043 -4.5219 -4.0787 -2.1462
highest occupied level (ev): -2.1462
! total energy = -12.08749794 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03191486 0.03501540 -0.00990209
atom 2 type 2 force = -0.00599633 -0.00725788 -0.02739034
atom 3 type 2 force = -0.03531544 -0.03596980 0.06750789
atom 4 type 2 force = 0.00271972 0.00598815 -0.00948102
atom 5 type 2 force = 0.00667720 0.00222413 -0.00947372
Total force = 0.102724 Total SCF correction = 0.000085
Entering Dynamics: iteration = 432
time = 0.0627 pico-seconds
Velocity rescaling: T ( 427.7K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4648010101 9.4636304677 9.0987048423
H 11.3281578979 11.3678014648 8.3088470653
H 8.4210698099 8.4278729790 7.0189844779
H 6.9538700923 10.6136238029 9.2369144976
H 10.6385780873 6.9652537120 9.2383231534
kinetic energy (Ekin) = 0.01249174 Ry
temperature = 328.71504822 K
Ekin + Etot (const) = -12.07500620 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.7835342418
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.4 secs
total energy = -12.08677539 Ry
estimated scf accuracy < 0.00001039 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.4 secs
total energy = -12.08677704 Ry
estimated scf accuracy < 0.00000362 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.4 secs
total energy = -12.08677732 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4051 -4.5241 -4.0839 -2.1323
highest occupied level (ev): -2.1323
! total energy = -12.08677737 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03213765 0.03439631 -0.01061741
atom 2 type 2 force = -0.00600873 -0.00728082 -0.02789073
atom 3 type 2 force = -0.03505867 -0.03586659 0.06686604
atom 4 type 2 force = 0.00230326 0.00628527 -0.00813615
atom 5 type 2 force = 0.00662649 0.00246584 -0.01196660
Total force = 0.102403 Total SCF correction = 0.000076
Entering Dynamics: iteration = 433
time = 0.0628 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4650596624 9.4639490943 9.0982938377
H 11.3271416472 11.3666686592 8.3031317826
H 8.4121063119 8.4194474009 7.0251686386
H 6.9549905290 10.6143596335 9.2312750668
H 10.6401728897 6.9651273184 9.2345423975
kinetic energy (Ekin) = 0.01374744 Ry
temperature = 361.75817751 K
Ekin + Etot (const) = -12.07302993 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.7798750167
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.5 secs
total energy = -12.08598838 Ry
estimated scf accuracy < 0.00001144 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.5 secs
total energy = -12.08599021 Ry
estimated scf accuracy < 0.00000400 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.5 secs
total energy = -12.08599052 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4062 -4.5263 -4.0896 -2.1180
highest occupied level (ev): -2.1180
! total energy = -12.08599057 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03241420 0.03383038 -0.01118944
atom 2 type 2 force = -0.00602169 -0.00730338 -0.02841715
atom 3 type 2 force = -0.03485935 -0.03581922 0.06424870
atom 4 type 2 force = 0.00188503 0.00658844 -0.00663771
atom 5 type 2 force = 0.00658181 0.00270378 -0.01425208
Total force = 0.100937 Total SCF correction = 0.000080
Entering Dynamics: iteration = 434
time = 0.0630 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4653297109 9.4642796149 9.0978788992
H 11.3260659358 11.3654637368 8.2971358965
H 8.4027985973 8.4106681283 7.0319872191
H 6.9561295792 10.6151605213 9.2255700923
H 10.6418326838 6.9650276230 9.2306209104
kinetic energy (Ekin) = 0.01507534 Ry
temperature = 396.70135248 K
Ekin + Etot (const) = -12.07091523 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.7776236153
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.6 secs
total energy = -12.08513933 Ry
estimated scf accuracy < 0.00001257 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.57E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.6 secs
total energy = -12.08514135 Ry
estimated scf accuracy < 0.00000440 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.6 secs
total energy = -12.08514168 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4075 -4.5287 -4.0957 -2.1032
highest occupied level (ev): -2.1032
! total energy = -12.08514174 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03273554 0.03331355 -0.01163865
atom 2 type 2 force = -0.00603391 -0.00732407 -0.02897042
atom 3 type 2 force = -0.03471407 -0.03582152 0.05979930
atom 4 type 2 force = 0.00146864 0.00689557 -0.00502023
atom 5 type 2 force = 0.00654381 0.00293648 -0.01627683
Total force = 0.098497 Total SCF correction = 0.000084
Entering Dynamics: iteration = 435
time = 0.0631 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4656112685 9.4646218479 9.0974598688
H 11.3249306429 11.3641864934 8.2908539438
H 8.3931481008 8.4015351381 7.0393962842
H 6.9572831315 10.6160294989 9.2198155458
H 10.6435570944 6.9649569238 9.2265386988
kinetic energy (Ekin) = 0.01645893 Ry
temperature = 433.10984417 K
Ekin + Etot (const) = -12.06868281 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.7773150845
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.8 secs
total energy = -12.08423507 Ry
estimated scf accuracy < 0.00001374 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.72E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.8 secs
total energy = -12.08423728 Ry
estimated scf accuracy < 0.00000482 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.8 secs
total energy = -12.08423764 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4090 -4.5312 -4.1022 -2.0881
highest occupied level (ev): -2.0881
! total energy = -12.08423770 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03308820 0.03283638 -0.01199237
atom 2 type 2 force = -0.00604598 -0.00734322 -0.02954920
atom 3 type 2 force = -0.03461191 -0.03586055 0.05373401
atom 4 type 2 force = 0.00105704 0.00720446 -0.00331833
atom 5 type 2 force = 0.00651265 0.00316294 -0.01799139
Total force = 0.095352 Total SCF correction = 0.000089
Entering Dynamics: iteration = 436
time = 0.0633 pico-seconds
Velocity rescaling: T ( 433.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4658572321 9.4649182210 9.0971069081
H 11.3239260778 11.3630509783 8.2853339130
H 8.3847745577 8.3935799679 7.0460931824
H 6.9582536302 10.6168238585 9.2149934720
H 10.6450565696 6.9649293155 9.2229635623
kinetic energy (Ekin) = 0.01248417 Ry
temperature = 328.51577545 K
Ekin + Etot (const) = -12.07175353 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.6489703501
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 30.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 30.9 secs
total energy = -12.08343608 Ry
estimated scf accuracy < 0.00001053 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.9 secs
total energy = -12.08343777 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.9 secs
total energy = -12.08343805 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4104 -4.5334 -4.1079 -2.0750
highest occupied level (ev): -2.0750
! total energy = -12.08343810 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03340235 0.03247206 -0.01221898
atom 2 type 2 force = -0.00605430 -0.00735568 -0.03005690
atom 3 type 2 force = -0.03456542 -0.03592268 0.04955199
atom 4 type 2 force = 0.00072264 0.00746183 -0.00343664
atom 5 type 2 force = 0.00649473 0.00334446 -0.02078165
Total force = 0.093848 Total SCF correction = 0.000078
Entering Dynamics: iteration = 437
time = 0.0634 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4661149393 9.4652260105 9.0967496516
H 11.3228617298 11.3618428299 8.2795170873
H 8.3760597004 8.3852700814 7.0532793788
H 6.9592312647 10.6176918994 9.2101374632
H 10.6466201767 6.9649347319 9.2191832187
kinetic energy (Ekin) = 0.01370783 Ry
temperature = 360.71585550 K
Ekin + Etot (const) = -12.06973027 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.6538564997
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.0 secs
total energy = -12.08259278 Ry
estimated scf accuracy < 0.00001155 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.0 secs
total energy = -12.08259464 Ry
estimated scf accuracy < 0.00000407 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.0 secs
total energy = -12.08259494 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4118 -4.5356 -4.1138 -2.0615
highest occupied level (ev): -2.0615
! total energy = -12.08259500 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03372583 0.03213102 -0.01239735
atom 2 type 2 force = -0.00606531 -0.00736867 -0.03058560
atom 3 type 2 force = -0.03454126 -0.03599806 0.04409862
atom 4 type 2 force = 0.00039614 0.00771805 -0.00348928
atom 5 type 2 force = 0.00648462 0.00351768 -0.02317597
Total force = 0.091909 Total SCF correction = 0.000082
Entering Dynamics: iteration = 438
time = 0.0636 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4663845037 9.4655450967 9.0963880364
H 11.3217374903 11.3605619201 8.2733982459
H 8.3670037676 8.3766047343 7.0609010242
H 6.9602128107 10.6186361518 9.2052469996
H 10.6482478157 6.9649748833 9.2151740253
kinetic energy (Ekin) = 0.01497574 Ry
temperature = 394.08042932 K
Ekin + Etot (const) = -12.06761925 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.6618237065
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.1 secs
total energy = -12.08171200 Ry
estimated scf accuracy < 0.00001262 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.58E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.1 secs
total energy = -12.08171404 Ry
estimated scf accuracy < 0.00000445 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.1 secs
total energy = -12.08171437 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4134 -4.5380 -4.1200 -2.0476
highest occupied level (ev): -2.0476
! total energy = -12.08171442 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03404450 0.03180259 -0.01255752
atom 2 type 2 force = -0.00607765 -0.00738065 -0.03113579
atom 3 type 2 force = -0.03452970 -0.03607510 0.03761222
atom 4 type 2 force = 0.00008068 0.00797104 -0.00347805
atom 5 type 2 force = 0.00648217 0.00368212 -0.02511106
Total force = 0.089773 Total SCF correction = 0.000087
Entering Dynamics: iteration = 439
time = 0.0637 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4666660375 9.4658753639 9.0960220063
H 11.3205532374 11.3592081305 8.2669719561
H 8.3576068734 8.3675831657 7.0688940691
H 6.9611951534 10.6196591136 9.2003221923
H 10.6499394625 6.9650513937 9.2109168744
kinetic energy (Ekin) = 0.01627278 Ry
temperature = 428.21157695 K
Ekin + Etot (const) = -12.06544164 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 0.0000000000 -0.6731149168
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.2 secs
total energy = -12.08080147 Ry
estimated scf accuracy < 0.00001369 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.2 secs
total energy = -12.08080369 Ry
estimated scf accuracy < 0.00000484 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.2 secs
total energy = -12.08080404 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4150 -4.5404 -4.1263 -2.0331
highest occupied level (ev): -2.0331
! total energy = -12.08080410 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03434143 0.03147261 -0.01273183
atom 2 type 2 force = -0.00609186 -0.00739194 -0.03170565
atom 3 type 2 force = -0.03451484 -0.03613687 0.03035549
atom 4 type 2 force = -0.00022152 0.00821870 -0.00340438
atom 5 type 2 force = 0.00648678 0.00383751 -0.02653362
Total force = 0.087679 Total SCF correction = 0.000091
Entering Dynamics: iteration = 440
time = 0.0639 pico-seconds
Velocity rescaling: T ( 428.2K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4669137582 9.4661628665 9.0957111586
H 11.3195018504 11.3580020017 8.2612800022
H 8.3494007502 8.3596751778 7.0758840831
H 6.9620151982 10.6205964994 9.1961664555
H 10.6514194437 6.9651533270 9.2070915855
kinetic energy (Ekin) = 0.01240918 Ry
temperature = 326.54255721 K
Ekin + Etot (const) = -12.06839492 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.5770998050
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.3 secs
total energy = -12.08001819 Ry
estimated scf accuracy < 0.00001051 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.3 secs
total energy = -12.08001990 Ry
estimated scf accuracy < 0.00000372 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.3 secs
total energy = -12.08002017 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4163 -4.5426 -4.1317 -2.0206
highest occupied level (ev): -2.0206
! total energy = -12.08002022 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03455565 0.03118491 -0.01291958
atom 2 type 2 force = -0.00610399 -0.00739878 -0.03220263
atom 3 type 2 force = -0.03449125 -0.03616417 0.02575672
atom 4 type 2 force = -0.00045853 0.00841947 -0.00484395
atom 5 type 2 force = 0.00649812 0.00395857 -0.02890891
Total force = 0.087244 Total SCF correction = 0.000080
Entering Dynamics: iteration = 441
time = 0.0640 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4671736280 9.4664613330 9.0953957687
H 11.3183901900 11.3567228142 8.2552700654
H 8.3408540453 8.3514100890 7.0831284302
H 6.9628307153 10.6216170228 9.1919628874
H 10.6529635901 6.9652943488 9.2029808374
kinetic energy (Ekin) = 0.01353366 Ry
temperature = 356.13271187 K
Ekin + Etot (const) = -12.06648656 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.5953132416
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.4 secs
total energy = -12.07921518 Ry
estimated scf accuracy < 0.00001141 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.5 secs
total energy = -12.07921705 Ry
estimated scf accuracy < 0.00000405 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.5 secs
total energy = -12.07921735 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4176 -4.5448 -4.1370 -2.0075
highest occupied level (ev): -2.0075
! total energy = -12.07921739 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03472402 0.03087541 -0.01316760
atom 2 type 2 force = -0.00612043 -0.00740696 -0.03271434
atom 3 type 2 force = -0.03443895 -0.03615011 0.02068489
atom 4 type 2 force = -0.00068060 0.00861224 -0.00620695
atom 5 type 2 force = 0.00651595 0.00406942 -0.03068740
Total force = 0.086773 Total SCF correction = 0.000084
Entering Dynamics: iteration = 442
time = 0.0641 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4674457060 9.4667706547 9.0950757493
H 11.3172180937 11.3553704870 8.2489370930
H 8.3319672752 8.3427880382 7.0905770290
H 6.9636395118 10.6227225872 9.1876980291
H 10.6545720780 6.9654755540 9.1985670685
kinetic energy (Ekin) = 0.01469346 Ry
temperature = 386.65233902 K
Ekin + Etot (const) = -12.06452393 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6169150677
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.6 secs
total energy = -12.07839764 Ry
estimated scf accuracy < 0.00001235 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.6 secs
total energy = -12.07839968 Ry
estimated scf accuracy < 0.00000439 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.6 secs
total energy = -12.07840000 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4188 -4.5471 -4.1423 -1.9939
highest occupied level (ev): -1.9939
! total energy = -12.07840005 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03483431 0.03053391 -0.01375195
atom 2 type 2 force = -0.00613991 -0.00741503 -0.03324122
atom 3 type 2 force = -0.03434857 -0.03608463 0.01532205
atom 4 type 2 force = -0.00088542 0.00879539 -0.00746739
atom 5 type 2 force = 0.00653959 0.00417036 -0.03181780
Total force = 0.086346 Total SCF correction = 0.000088
Entering Dynamics: iteration = 443
time = 0.0643 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4677300309 9.4670907114 9.0947508950
H 11.3159853693 11.3539449405 8.2422758821
H 8.3227413322 8.3338096719 7.0981769245
H 6.9644395652 10.6239150012 9.1833594346
H 10.6562451407 6.9656979391 9.1938391168
kinetic energy (Ekin) = 0.01588118 Ry
temperature = 417.90672279 K
Ekin + Etot (const) = -12.06251887 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6418615122
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.7 secs
total energy = -12.07757078 Ry
estimated scf accuracy < 0.00001330 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.7 secs
total energy = -12.07757300 Ry
estimated scf accuracy < 0.00000473 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.7 secs
total energy = -12.07757334 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4199 -4.5495 -4.1476 -1.9798
highest occupied level (ev): -1.9798
! total energy = -12.07757340 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03487323 0.03014869 -0.01487698
atom 2 type 2 force = -0.00616290 -0.00742337 -0.03378149
atom 3 type 2 force = -0.03420644 -0.03595420 0.00984429
atom 4 type 2 force = -0.00107174 0.00896725 -0.00859929
atom 5 type 2 force = 0.00656786 0.00426163 -0.03226633
Total force = 0.086013 Total SCF correction = 0.000091
Entering Dynamics: iteration = 444
time = 0.0644 pico-seconds
Velocity rescaling: T ( 417.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4679831912 9.4673724850 9.0944704259
H 11.3148800658 11.3526638187 8.2362984762
H 8.3145867139 8.3258475594 7.1047132817
H 6.9651068424 10.6250138423 9.1795985678
H 10.6577275275 6.9659284402 9.1895146613
kinetic energy (Ekin) = 0.01234729 Ry
temperature = 324.91374624 K
Ekin + Etot (const) = -12.06522611 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.5700411819
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.8 secs
total energy = -12.07686635 Ry
estimated scf accuracy < 0.00001038 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.8 secs
total energy = -12.07686810 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4210 -4.5516 -4.1523 -1.9677
highest occupied level (ev): -1.9677
! total energy = -12.07686837 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03481039 0.02976188 -0.01658325
atom 2 type 2 force = -0.00617538 -0.00742235 -0.03424230
atom 3 type 2 force = -0.03400671 -0.03575419 0.00698051
atom 4 type 2 force = -0.00121468 0.00909157 -0.01088937
atom 5 type 2 force = 0.00658638 0.00432308 -0.03358261
Total force = 0.086686 Total SCF correction = 0.000194
Entering Dynamics: iteration = 445
time = 0.0646 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4682485900 9.4676647222 9.0941841264
H 11.3137137839 11.3513094053 8.2299829468
H 8.3060962985 8.3175323944 7.1113185675
H 6.9657621252 10.6262024575 9.1757301746
H 10.6592749511 6.9662016293 9.1848585965
kinetic energy (Ekin) = 0.01340622 Ry
temperature = 352.77904941 K
Ekin + Etot (const) = -12.06346216 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6015405862
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 31.9 secs
total energy = -12.07615673 Ry
estimated scf accuracy < 0.00001165 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 2.0
total cpu time spent up to now is 31.9 secs
total energy = -12.07615862 Ry
estimated scf accuracy < 0.00000413 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 31.9 secs
total energy = -12.07615892 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4213 -4.5538 -4.1559 -1.9543
highest occupied level (ev): -1.9543
! total energy = -12.07615897 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03469543 0.02934053 -0.01870309
atom 2 type 2 force = -0.00621151 -0.00743703 -0.03473419
atom 3 type 2 force = -0.03378362 -0.03551288 0.00414068
atom 4 type 2 force = -0.00132847 0.00922176 -0.01305871
atom 5 type 2 force = 0.00662818 0.00438763 -0.03424511
Total force = 0.087337 Total SCF correction = 0.000086
Entering Dynamics: iteration = 446
time = 0.0647 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4685261869 9.4679672749 9.0938912513
H 11.3124861668 11.3498815553 8.2233244367
H 8.2972722889 8.3088665597 7.1179647403
H 6.9664042901 10.6274821326 9.1717328340
H 10.6608878243 6.9665181437 9.1798643804
kinetic energy (Ekin) = 0.01451082 Ry
temperature = 381.84614972 K
Ekin + Etot (const) = -12.06164815 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6362126052
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.0 secs
total energy = -12.07544350 Ry
estimated scf accuracy < 0.00001209 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.0 secs
total energy = -12.07544558 Ry
estimated scf accuracy < 0.00000432 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.0 secs
total energy = -12.07544589 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4218 -4.5560 -4.1598 -1.9408
highest occupied level (ev): -1.9408
! total energy = -12.07544594 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03447239 0.02884784 -0.02147429
atom 2 type 2 force = -0.00624269 -0.00744583 -0.03522478
atom 3 type 2 force = -0.03346455 -0.03516719 0.00140987
atom 4 type 2 force = -0.00142750 0.00932896 -0.01496822
atom 5 type 2 force = 0.00666235 0.00443622 -0.03412901
Total force = 0.087849 Total SCF correction = 0.000087
Entering Dynamics: iteration = 447
time = 0.0649 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4688159037 9.4682799699 9.0935908264
H 11.3111969066 11.3483801820 8.2163181017
H 8.2881178355 8.2998534686 7.1246248348
H 6.9670323592 10.6288539258 9.1675876905
H 10.6625664844 6.9668784632 9.1745331596
kinetic energy (Ekin) = 0.01565756 Ry
temperature = 412.02230650 K
Ekin + Etot (const) = -12.05978837 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6738976414
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.1 secs
total energy = -12.07472792 Ry
estimated scf accuracy < 0.00001299 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.62E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.2 secs
total energy = -12.07473019 Ry
estimated scf accuracy < 0.00000465 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.2 secs
total energy = -12.07473052 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4220 -4.5583 -4.1634 -1.9267
highest occupied level (ev): -1.9267
! total energy = -12.07473057 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03415254 0.02828977 -0.02482310
atom 2 type 2 force = -0.00627889 -0.00745633 -0.03572376
atom 3 type 2 force = -0.03306476 -0.03473051 -0.00114289
atom 4 type 2 force = -0.00150612 0.00942110 -0.01660208
atom 5 type 2 force = 0.00669724 0.00447597 -0.03327322
Total force = 0.088281 Total SCF correction = 0.000089
Entering Dynamics: iteration = 448
time = 0.0650 pico-seconds
Velocity rescaling: T ( 412.0K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4690751254 9.4685567377 9.0933257473
H 11.3100347842 11.3470254374 8.2099868644
H 8.2799798712 8.2918196800 7.1302965885
H 6.9675534167 10.6301175011 9.1638867154
H 10.6640650117 6.9672301205 9.1696554900
kinetic energy (Ekin) = 0.01233783 Ry
temperature = 324.66499796 K
Ekin + Etot (const) = -12.06239273 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6126544631
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.3 secs
total energy = -12.07411679 Ry
estimated scf accuracy < 0.00001027 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.3 secs
total energy = -12.07411860 Ry
estimated scf accuracy < 0.00000367 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4225 -4.5605 -4.1667 -1.9145
highest occupied level (ev): -1.9145
! total energy = -12.07411887 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03376931 0.02774435 -0.02871743
atom 2 type 2 force = -0.00630439 -0.00745913 -0.03614952
atom 3 type 2 force = -0.03262590 -0.03425279 -0.00148992
atom 4 type 2 force = -0.00155694 0.00947545 -0.01916865
atom 5 type 2 force = 0.00671793 0.00449212 -0.03339990
Total force = 0.089540 Total SCF correction = 0.000180
Entering Dynamics: iteration = 449
time = 0.0652 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4693462197 9.4688432598 9.0930505719
H 11.3088104093 11.3455970382 8.2032986708
H 8.2715197444 8.2834476644 7.1359536301
H 6.9680591003 10.6314746411 9.1599964607
H 10.6656298747 6.9676261349 9.1644480151
kinetic energy (Ekin) = 0.01339502 Ry
temperature = 352.48428018 K
Ekin + Etot (const) = -12.06072385 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6558714292
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.4 secs
total energy = -12.07350061 Ry
estimated scf accuracy < 0.00001152 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.4 secs
total energy = -12.07350258 Ry
estimated scf accuracy < 0.00000410 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.4 secs
total energy = -12.07350287 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4219 -4.5625 -4.1687 -1.9010
highest occupied level (ev): -1.9010
! total energy = -12.07350292 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03331639 0.02714372 -0.03304893
atom 2 type 2 force = -0.00635373 -0.00747778 -0.03659940
atom 3 type 2 force = -0.03214162 -0.03371820 -0.00164836
atom 4 type 2 force = -0.00157887 0.00953404 -0.02143311
atom 5 type 2 force = 0.00675783 0.00451822 -0.03286880
Total force = 0.090811 Total SCF correction = 0.000083
Entering Dynamics: iteration = 450
time = 0.0653 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4696290274 9.4691393251 9.0927637771
H 11.3075232950 11.3440948000 8.1962490787
H 8.2627422372 8.2747427005 7.1415943951
H 6.9685491934 10.6329259244 9.1558945662
H 10.6672614675 6.9680667643 9.1589159793
kinetic energy (Ekin) = 0.01450778 Ry
temperature = 381.76632928 K
Ekin + Etot (const) = -12.05899513 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7017196850
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.5 secs
total energy = -12.07287761 Ry
estimated scf accuracy < 0.00001195 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.5 secs
total energy = -12.07287978 Ry
estimated scf accuracy < 0.00000428 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.5 secs
total energy = -12.07288008 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4215 -4.5647 -4.1709 -1.8874
highest occupied level (ev): -1.8874
! total energy = -12.07288013 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03275553 0.02647629 -0.03801228
atom 2 type 2 force = -0.00639964 -0.00749276 -0.03704583
atom 3 type 2 force = -0.03155642 -0.03307839 -0.00162046
atom 4 type 2 force = -0.00158599 0.00956802 -0.02325419
atom 5 type 2 force = 0.00678653 0.00452685 -0.03160039
Total force = 0.092092 Total SCF correction = 0.000083
Entering Dynamics: iteration = 451
time = 0.0655 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4699233512 9.4694446989 9.0924636180
H 11.3061729878 11.3425185751 8.1888336798
H 8.2536531280 8.2657111060 7.1472191589
H 6.9690236257 10.6344716865 9.1515630495
H 10.6689600735 6.9685520937 9.1530719073
kinetic energy (Ekin) = 0.01567142 Ry
temperature = 412.38681378 K
Ekin + Etot (const) = -12.05720871 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7499318884
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.6 secs
total energy = -12.07224584 Ry
estimated scf accuracy < 0.00001285 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.61E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.6 secs
total energy = -12.07224820 Ry
estimated scf accuracy < 0.00000461 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.6 secs
total energy = -12.07224853 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4209 -4.5670 -4.1728 -1.8732
highest occupied level (ev): -1.8732
! total energy = -12.07224858 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03210218 0.02574895 -0.04352672
atom 2 type 2 force = -0.00645149 -0.00751094 -0.03749733
atom 3 type 2 force = -0.03088951 -0.03235210 -0.00141357
atom 4 type 2 force = -0.00157338 0.00958601 -0.02460989
atom 5 type 2 force = 0.00681220 0.00452808 -0.02966555
Total force = 0.093499 Total SCF correction = 0.000085
Entering Dynamics: iteration = 452
time = 0.0656 pico-seconds
Velocity rescaling: T ( 412.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4701856722 9.4697142110 9.0921923033
H 11.3049575791 11.3411000152 8.1821386735
H 8.2455958295 8.2576884207 7.1520026737
H 6.9694127422 10.6358847542 9.1476256039
H 10.6704761149 6.9690107530 9.1477944515
kinetic energy (Ekin) = 0.01235627 Ry
temperature = 325.15019121 K
Ekin + Etot (const) = -12.05989230 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.6863006303
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.7 secs
total energy = -12.07169799 Ry
estimated scf accuracy < 0.00001016 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.7 secs
total energy = -12.07169987 Ry
estimated scf accuracy < 0.00000364 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.55E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4207 -4.5693 -4.1746 -1.8612
highest occupied level (ev): -1.8612
! total energy = -12.07170013 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03145110 0.02507580 -0.04950243
atom 2 type 2 force = -0.00649321 -0.00752397 -0.03787886
atom 3 type 2 force = -0.03023106 -0.03164047 0.00050922
atom 4 type 2 force = -0.00155010 0.00957876 -0.02681143
atom 5 type 2 force = 0.00682326 0.00450988 -0.02895178
Total force = 0.096101 Total SCF correction = 0.000170
Entering Dynamics: iteration = 453
time = 0.0657 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4704590508 9.4699925393 9.0919035846
H 11.3036780537 11.3396071604 8.1750696348
H 8.2372400162 8.2493533034 7.1567912166
H 6.9697865524 10.6373924068 9.1434234105
H 10.6720595322 6.9695139449 9.1422311131
kinetic energy (Ekin) = 0.01343698 Ry
temperature = 353.58868046 K
Ekin + Etot (const) = -12.05826315 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7386784449
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 32.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.8 secs
total energy = -12.07113476 Ry
estimated scf accuracy < 0.00001140 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.8 secs
total energy = -12.07113680 Ry
estimated scf accuracy < 0.00000406 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 32.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4199 -4.5715 -4.1756 -1.8482
highest occupied level (ev): -1.8482
! total energy = -12.07113711 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03072989 0.02435687 -0.05593544
atom 2 type 2 force = -0.00654989 -0.00754741 -0.03827413
atom 3 type 2 force = -0.02951439 -0.03086800 0.00253230
atom 4 type 2 force = -0.00150358 0.00956409 -0.02849412
atom 5 type 2 force = 0.00683796 0.00449446 -0.02765887
Total force = 0.098990 Total SCF correction = 0.000181
Entering Dynamics: iteration = 454
time = 0.0659 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4707432334 9.4702794309 9.0915952002
H 11.3023338518 11.3380397790 8.1676226605
H 8.2285927649 8.2407133819 7.1616047646
H 6.9701455156 10.6389944994 9.1389398536
H 10.6737104706 6.9700615170 9.1363946589
kinetic energy (Ekin) = 0.01457434 Ry
temperature = 383.51778869 K
Ekin + Etot (const) = -12.05656276 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7931407321
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.0 secs
total energy = -12.07055282 Ry
estimated scf accuracy < 0.00001230 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.0 secs
total energy = -12.07055506 Ry
estimated scf accuracy < 0.00000438 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.0 secs
total energy = -12.07055538 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 3.0
total cpu time spent up to now is 33.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4183 -4.5733 -4.1758 -1.8341
highest occupied level (ev): -1.8341
! total energy = -12.07055543 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02993831 0.02359229 -0.06280966
atom 2 type 2 force = -0.00661730 -0.00757692 -0.03868268
atom 3 type 2 force = -0.02875106 -0.03004800 0.00461295
atom 4 type 2 force = -0.00142944 0.00954473 -0.02961304
atom 5 type 2 force = 0.00685949 0.00448789 -0.02582914
Total force = 0.102229 Total SCF correction = 0.000080
Entering Dynamics: iteration = 455
time = 0.0660 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4710379417 9.4705746171 9.0912647333
H 11.3009243078 11.3363975799 8.1597937165
H 8.2196616130 8.2317767533 7.1664638630
H 6.9704903638 10.6406908408 9.1341638846
H 10.6754291425 6.9706534047 9.1303031565
kinetic energy (Ekin) = 0.01576250 Ry
temperature = 414.78377015 K
Ekin + Etot (const) = -12.05479292 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8494191974
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.1 secs
total energy = -12.06994908 Ry
estimated scf accuracy < 0.00001269 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.59E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.1 secs
total energy = -12.06995153 Ry
estimated scf accuracy < 0.00000456 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.70E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.1 secs
total energy = -12.06995185 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 3.0
total cpu time spent up to now is 33.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4172 -4.5756 -4.1763 -1.8202
highest occupied level (ev): -1.8202
! total energy = -12.06995190 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02907566 0.02279667 -0.07022348
atom 2 type 2 force = -0.00668566 -0.00760841 -0.03908465
atom 3 type 2 force = -0.02790970 -0.02915176 0.00667107
atom 4 type 2 force = -0.00134681 0.00950252 -0.03007753
atom 5 type 2 force = 0.00686651 0.00446099 -0.02344970
Total force = 0.105894 Total SCF correction = 0.000080
Entering Dynamics: iteration = 456
time = 0.0662 pico-seconds
Velocity rescaling: T ( 414.8K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4712987992 9.4708336735 9.0909589980
H 11.2996595413 11.3349258398 8.1527496373
H 8.2117905053 8.2238887234 7.1706621654
H 6.9707703417 10.6422273295 9.1298051540
H 10.6769585933 6.9712008264 9.1248910742
kinetic energy (Ekin) = 0.01237080 Ry
temperature = 325.53254006 K
Ekin + Etot (const) = -12.05758110 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.7759601236
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.2 secs
total energy = -12.06941361 Ry
estimated scf accuracy < 0.00000996 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.2 secs
total energy = -12.06941553 Ry
estimated scf accuracy < 0.00000358 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4166 -4.5780 -4.1769 -1.8084
highest occupied level (ev): -1.8084
! total energy = -12.06941580 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02828287 0.02209852 -0.07801710
atom 2 type 2 force = -0.00674495 -0.00763699 -0.03941986
atom 3 type 2 force = -0.02712993 -0.02832774 0.00997775
atom 4 type 2 force = -0.00126968 0.00944793 -0.03143829
atom 5 type 2 force = 0.00686169 0.00441828 -0.02249976
Total force = 0.111008 Total SCF correction = 0.000163
Entering Dynamics: iteration = 457
time = 0.0663 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4715696004 9.4711004994 9.0906258335
H 11.2983281722 11.3333786887 8.1453163091
H 8.2036515049 8.2157209730 7.1749589925
H 6.9710377821 10.6438571113 9.1251359879
H 10.6785557993 6.9717918761 9.1192568192
kinetic energy (Ekin) = 0.01346684 Ry
temperature = 354.37432997 K
Ekin + Etot (const) = -12.05594896 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8355029178
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.3 secs
total energy = -12.06884983 Ry
estimated scf accuracy < 0.00001117 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.3 secs
total energy = -12.06885192 Ry
estimated scf accuracy < 0.00000399 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4154 -4.5802 -4.1769 -1.7957
highest occupied level (ev): -1.7957
! total energy = -12.06885223 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02744556 0.02138184 -0.08618190
atom 2 type 2 force = -0.00681703 -0.00767498 -0.03976947
atom 3 type 2 force = -0.02631704 -0.02747361 0.01313542
atom 4 type 2 force = -0.00116894 0.00938592 -0.03215625
atom 5 type 2 force = 0.00685745 0.00438084 -0.02112444
Total force = 0.116536 Total SCF correction = 0.000176
Entering Dynamics: iteration = 458
time = 0.0665 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4718500509 9.4713748426 9.0902623693
H 11.2969294888 11.3317557515 8.1374902798
H 8.1952526385 8.2072819360 7.1793855245
H 6.9712936799 10.6455795737 9.1201492969
H 10.6802207189 6.9724261841 9.1134139723
kinetic energy (Ekin) = 0.01461777 Ry
temperature = 384.66047119 K
Ekin + Etot (const) = -12.05423446 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8969080243
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.4 secs
total energy = -12.06825490 Ry
estimated scf accuracy < 0.00001201 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.4 secs
total energy = -12.06825718 Ry
estimated scf accuracy < 0.00000430 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.4 secs
total energy = -12.06825750 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 3.0
total cpu time spent up to now is 33.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4135 -4.5820 -4.1761 -1.7820
highest occupied level (ev): -1.7820
! total energy = -12.06825755 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02656589 0.02065129 -0.09468884
atom 2 type 2 force = -0.00689723 -0.00771841 -0.04013405
atom 3 type 2 force = -0.02548576 -0.02660517 0.01606757
atom 4 type 2 force = -0.00104052 0.00931937 -0.03221574
atom 5 type 2 force = 0.00685762 0.00435292 -0.01936697
Total force = 0.122468 Total SCF correction = 0.000076
Entering Dynamics: iteration = 459
time = 0.0666 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4721398414 9.4716564464 9.0898656146
H 11.2954626991 11.3300565993 8.1292679493
H 8.1866021145 8.1985801879 7.1839707147
H 6.9715393032 10.6473940596 9.1148444935
H 10.6819533535 6.9731034748 9.1073798876
kinetic energy (Ekin) = 0.01581790 Ry
temperature = 416.24160607 K
Ekin + Etot (const) = -12.05243964 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9599895241
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.6 secs
total energy = -12.06762657 Ry
estimated scf accuracy < 0.00001234 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.6 secs
total energy = -12.06762905 Ry
estimated scf accuracy < 0.00000446 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.6 secs
total energy = -12.06762937 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 5.0
total cpu time spent up to now is 33.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4122 -4.5843 -4.1757 -1.7686
highest occupied level (ev): -1.7686
! total energy = -12.06762942 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02567060 0.01993856 -0.10363236
atom 2 type 2 force = -0.00697755 -0.00776239 -0.04049572
atom 3 type 2 force = -0.02462143 -0.02570809 0.01867155
atom 4 type 2 force = -0.00090867 0.00922700 -0.03155423
atom 5 type 2 force = 0.00683704 0.00430491 -0.01721047
Total force = 0.128856 Total SCF correction = 0.000076
Entering Dynamics: iteration = 460
time = 0.0668 pico-seconds
Velocity rescaling: T ( 416.2K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4723948876 9.4719025270 9.0894923502
H 11.2941485522 11.3285374357 8.1218876365
H 8.1790150318 8.1909388878 7.1880477348
H 6.9717388551 10.6490255994 9.1100293404
H 10.6834918052 6.9737209769 9.1020872395
kinetic energy (Ekin) = 0.01237687 Ry
temperature = 325.69210354 K
Ekin + Etot (const) = -12.05525255 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.8747748670
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.7 secs
total energy = -12.06706089 Ry
estimated scf accuracy < 0.00000955 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.7 secs
total energy = -12.06706283 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4115 -4.5867 -4.1757 -1.7573
highest occupied level (ev): -1.7573
! total energy = -12.06706308 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02485914 0.01931832 -0.11294234
atom 2 type 2 force = -0.00705711 -0.00781370 -0.04077984
atom 3 type 2 force = -0.02383039 -0.02489629 0.02216831
atom 4 type 2 force = -0.00079721 0.00914889 -0.03193163
atom 5 type 2 force = 0.00682557 0.00424279 -0.01655281
Total force = 0.136538 Total SCF correction = 0.000151
Entering Dynamics: iteration = 461
time = 0.0669 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4726586736 9.4721553996 9.0890793778
H 11.2927647201 11.3269411161 8.1141046457
H 8.1711926375 8.1830517508 7.1923436544
H 6.9719305351 10.6507474794 9.1048988806
H 10.6850976556 6.9743803743 9.0966311416
kinetic energy (Ekin) = 0.01348029 Ry
temperature = 354.72822934 K
Ekin + Etot (const) = -12.05358279 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9411985340
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.8 secs
total energy = -12.06645809 Ry
estimated scf accuracy < 0.00001076 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.8 secs
total energy = -12.06646020 Ry
estimated scf accuracy < 0.00000388 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4104 -4.5889 -4.1752 -1.7453
highest occupied level (ev): -1.7453
! total energy = -12.06646049 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02404757 0.01872324 -0.12249447
atom 2 type 2 force = -0.00714492 -0.00787036 -0.04108940
atom 3 type 2 force = -0.02304668 -0.02409688 0.02518686
atom 4 type 2 force = -0.00066091 0.00905632 -0.03165740
atom 5 type 2 force = 0.00680494 0.00418768 -0.01560689
Total force = 0.144476 Total SCF correction = 0.000168
Entering Dynamics: iteration = 462
time = 0.0671 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4729309143 9.4724148549 9.0886233388
H 11.2913103361 11.3252670811 8.1059159202
H 8.1631426701 8.1749266706 7.1968882801
H 6.9721156890 10.6525587854 9.0994558217
H 10.6867707009 6.9750811226 9.0910209345
kinetic energy (Ekin) = 0.01463964 Ry
temperature = 385.23593072 K
Ekin + Etot (const) = -12.05182085 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.0097672114
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 33.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 33.9 secs
total energy = -12.06581705 Ry
estimated scf accuracy < 0.00001155 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.9 secs
total energy = -12.06581935 Ry
estimated scf accuracy < 0.00000417 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.22E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4092 -4.5912 -4.1746 -1.7329
highest occupied level (ev): -1.7329
! total energy = -12.06581966 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02322569 0.01814818 -0.13236589
atom 2 type 2 force = -0.00723865 -0.00793297 -0.04139898
atom 3 type 2 force = -0.02225695 -0.02329743 0.02764389
atom 4 type 2 force = -0.00051276 0.00895605 -0.03070103
atom 5 type 2 force = 0.00678267 0.00412617 -0.01435906
Total force = 0.152687 Total SCF correction = 0.000173
Entering Dynamics: iteration = 463
time = 0.0672 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4732113207 9.4726806907 9.0881207629
H 11.2897844745 11.3235147125 8.0973184030
H 8.1548729278 8.1665715414 7.2017058737
H 6.9722957797 10.6544585274 9.0937096074
H 10.6885107213 6.9758226145 9.0852689397
kinetic energy (Ekin) = 0.01584967 Ry
temperature = 417.07740511 K
Ekin + Etot (const) = -12.04996999 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.0804251575
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.0 secs
total energy = -12.06513742 Ry
estimated scf accuracy < 0.00001234 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.0 secs
total energy = -12.06513991 Ry
estimated scf accuracy < 0.00000448 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.60E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.0 secs
total energy = -12.06514023 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 5.0
total cpu time spent up to now is 34.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4073 -4.5930 -4.1733 -1.7195
highest occupied level (ev): -1.7195
! total energy = -12.06514028 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02241594 0.01761458 -0.14241530
atom 2 type 2 force = -0.00733397 -0.00799632 -0.04173390
atom 3 type 2 force = -0.02149771 -0.02253333 0.02947226
atom 4 type 2 force = -0.00033818 0.00884307 -0.02913848
atom 5 type 2 force = 0.00675392 0.00407200 -0.01288430
Total force = 0.161085 Total SCF correction = 0.000075
Entering Dynamics: iteration = 464
time = 0.0673 pico-seconds
Velocity rescaling: T ( 417.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4734570172 9.4729123416 9.0876444529
H 11.2884179568 11.3219495516 8.0896146619
H 8.1476469971 8.1592629670 7.2060827460
H 6.9724451770 10.6561570383 9.0885484582
H 10.6900531414 6.9764916901 9.0802633889
kinetic energy (Ekin) = 0.01238522 Ry
temperature = 325.91191809 K
Ekin + Etot (const) = -12.05275506 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -0.9836025559
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.1 secs
total energy = -12.06452519 Ry
estimated scf accuracy < 0.00000911 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.1 secs
total energy = -12.06452713 Ry
estimated scf accuracy < 0.00000331 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4070 -4.5955 -4.1732 -1.7090
highest occupied level (ev): -1.7090
! total energy = -12.06452736 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02170480 0.01716570 -0.15292520
atom 2 type 2 force = -0.00742904 -0.00806637 -0.04197867
atom 3 type 2 force = -0.02080575 -0.02184536 0.03205227
atom 4 type 2 force = -0.00020596 0.00874994 -0.02876843
atom 5 type 2 force = 0.00673594 0.00399610 -0.01283700
Total force = 0.170594 Total SCF correction = 0.000142
Entering Dynamics: iteration = 465
time = 0.0675 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4737103446 9.4731500277 9.0871143777
H 11.2869780817 11.3203047398 8.0814964051
H 8.1402156213 8.1517386819 7.2107761165
H 6.9725925407 10.6579419500 9.0831032370
H 10.6916620753 6.9772002249 9.0751310799
kinetic energy (Ekin) = 0.01350183 Ry
temperature = 355.29512593 K
Ekin + Etot (const) = -12.05102553 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.0588194448
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.3 secs
total energy = -12.06387393 Ry
estimated scf accuracy < 0.00001025 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.3 secs
total energy = -12.06387604 Ry
estimated scf accuracy < 0.00000375 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4061 -4.5977 -4.1726 -1.6978
highest occupied level (ev): -1.6978
! total energy = -12.06387631 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02101971 0.01676874 -0.16356372
atom 2 type 2 force = -0.00753066 -0.00814195 -0.04225124
atom 3 type 2 force = -0.02014517 -0.02119337 0.03387277
atom 4 type 2 force = -0.00005110 0.00864195 -0.02782887
atom 5 type 2 force = 0.00670723 0.00392463 -0.01257975
Total force = 0.180151 Total SCF correction = 0.000157
Entering Dynamics: iteration = 466
time = 0.0676 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4739710621 9.4733936093 9.0865267970
H 11.2854638454 11.3185795307 8.0729609410
H 8.1325853233 8.1440051243 7.2158039616
H 6.9727393997 10.6598121960 9.0773832213
H 10.6933372392 6.9779475133 9.0698745529
kinetic energy (Ekin) = 0.01467856 Ry
temperature = 386.26027441 K
Ekin + Etot (const) = -12.04919775 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1369709140
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.4 secs
total energy = -12.06318438 Ry
estimated scf accuracy < 0.00001099 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.4 secs
total energy = -12.06318666 Ry
estimated scf accuracy < 0.00000403 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.04E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4052 -4.6000 -4.1720 -1.6863
highest occupied level (ev): -1.6863
! total energy = -12.06318695 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02034457 0.01640845 -0.17442550
atom 2 type 2 force = -0.00763840 -0.00822405 -0.04252260
atom 3 type 2 force = -0.01949846 -0.02056035 0.03489121
atom 4 type 2 force = 0.00011302 0.00852926 -0.02630316
atom 5 type 2 force = 0.00667928 0.00384669 -0.01207836
Total force = 0.189820 Total SCF correction = 0.000161
Entering Dynamics: iteration = 467
time = 0.0678 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4742389323 9.4736429597 9.0858778920
H 11.2838741842 11.3167731138 8.0640055900
H 8.1247624889 8.1360685447 7.2211763378
H 6.9728873747 10.6617666637 9.0714034767
H 10.6950783573 6.9787327855 9.0644987590
kinetic energy (Ekin) = 0.01591015 Ry
temperature = 418.66900057 K
Ekin + Etot (const) = -12.04727680 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2181188946
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.5 secs
total energy = -12.06245793 Ry
estimated scf accuracy < 0.00001174 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.5 secs
total energy = -12.06246039 Ry
estimated scf accuracy < 0.00000432 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4045 -4.6024 -4.1714 -1.6745
highest occupied level (ev): -1.6745
! total energy = -12.06246070 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01968564 0.01608910 -0.18547050
atom 2 type 2 force = -0.00775361 -0.00831399 -0.04279495
atom 3 type 2 force = -0.01886703 -0.01994730 0.03507622
atom 4 type 2 force = 0.00028560 0.00841002 -0.02423790
atom 5 type 2 force = 0.00664941 0.00376216 -0.01134629
Total force = 0.199589 Total SCF correction = 0.000164
Entering Dynamics: iteration = 468
time = 0.0679 pico-seconds
Velocity rescaling: T ( 418.7K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4744726045 9.4738596906 9.0852633886
H 11.2824519788 11.3151618921 8.0560023397
H 8.1179541849 8.1291532886 7.2260703941
H 6.9730154552 10.6635041582 9.0661023075
H 10.6966178670 6.9794346650 9.0598361294
kinetic energy (Ekin) = 0.01240200 Ry
temperature = 326.35346685 K
Ekin + Etot (const) = -12.05005870 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1090161036
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.6 secs
total energy = -12.06181007 Ry
estimated scf accuracy < 0.00000915 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.6 secs
total energy = -12.06181197 Ry
estimated scf accuracy < 0.00000337 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4038 -4.6044 -4.1708 -1.6643
highest occupied level (ev): -1.6643
! total energy = -12.06181221 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01914727 0.01586148 -0.19680120
atom 2 type 2 force = -0.00785663 -0.00839611 -0.04303098
atom 3 type 2 force = -0.01835626 -0.01945612 0.03614838
atom 4 type 2 force = 0.00044089 0.00830520 -0.02363170
atom 5 type 2 force = 0.00662473 0.00368555 -0.01204364
Total force = 0.210203 Total SCF correction = 0.000144
Entering Dynamics: iteration = 469
time = 0.0681 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4747130086 9.4740819981 9.0845796942
H 11.2809521936 11.3134677634 8.0475741826
H 8.1109646230 8.1220459142 7.2313213953
H 6.9731478892 10.6653236619 9.0605677885
H 10.6982227922 6.9801729372 9.0550545756
kinetic energy (Ekin) = 0.01354176 Ry
temperature = 356.34578497 K
Ekin + Etot (const) = -12.04827045 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.1967909575
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.8 secs
total energy = -12.06112732 Ry
estimated scf accuracy < 0.00000974 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.8 secs
total energy = -12.06112937 Ry
estimated scf accuracy < 0.00000361 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4033 -4.6066 -4.1704 -1.6540
highest occupied level (ev): -1.6540
! total energy = -12.06112963 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01862760 0.01567396 -0.20829304
atom 2 type 2 force = -0.00796798 -0.00848672 -0.04326428
atom 3 type 2 force = -0.01786071 -0.01898365 0.03635342
atom 4 type 2 force = 0.00060149 0.00819537 -0.02252914
atom 5 type 2 force = 0.00659961 0.00360105 -0.01250244
Total force = 0.220850 Total SCF correction = 0.000145
Entering Dynamics: iteration = 470
time = 0.0682 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4749599617 9.4743098161 9.0838227683
H 11.2793737290 11.3116898331 8.0387188151
H 8.1037986966 8.1147510870 7.2369313661
H 6.9732862626 10.6672240903 9.0548108069
H 10.6998928848 6.9809467678 9.0501495672
kinetic energy (Ekin) = 0.01474659 Ry
temperature = 388.05052342 K
Ekin + Etot (const) = -12.04638303 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2885899484
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 34.9 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 34.9 secs
total energy = -12.06041149 Ry
estimated scf accuracy < 0.00001043 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 2.0
total cpu time spent up to now is 34.9 secs
total energy = -12.06041370 Ry
estimated scf accuracy < 0.00000387 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.84E-08, avg # of iterations = 2.0
total cpu time spent up to now is 34.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4028 -4.6089 -4.1701 -1.6435
highest occupied level (ev): -1.6435
! total energy = -12.06041398 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01813044 0.01552900 -0.21990315
atom 2 type 2 force = -0.00808677 -0.00858499 -0.04349769
atom 3 type 2 force = -0.01738619 -0.01853495 0.03569385
atom 4 type 2 force = 0.00076829 0.00808089 -0.02096740
atom 5 type 2 force = 0.00657423 0.00351006 -0.01271819
Total force = 0.231519 Total SCF correction = 0.000147
Entering Dynamics: iteration = 471
time = 0.0684 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4752132891 9.4745430939 9.0829885292
H 11.2777154120 11.3098271309 8.0294339322
H 8.0964610914 8.1072732375 7.2428937936
H 6.9734322224 10.6692043129 9.0488467840
H 10.7016278942 6.9817552582 9.0451189739
kinetic energy (Ekin) = 0.01601041 Ry
temperature = 421.30727222 K
Ekin + Etot (const) = -12.04440357 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3845202105
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.0 secs
total energy = -12.05966499 Ry
estimated scf accuracy < 0.00001115 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.0 secs
total energy = -12.05966738 Ry
estimated scf accuracy < 0.00000415 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4025 -4.6112 -4.1697 -1.6328
highest occupied level (ev): -1.6328
! total energy = -12.05966767 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01765504 0.01542410 -0.23160419
atom 2 type 2 force = -0.00821297 -0.00869087 -0.04373024
atom 3 type 2 force = -0.01693193 -0.01810841 0.03419997
atom 4 type 2 force = 0.00094096 0.00796201 -0.01898923
atom 5 type 2 force = 0.00654890 0.00341317 -0.01268627
Total force = 0.242219 Total SCF correction = 0.000150
Entering Dynamics: iteration = 472
time = 0.0685 pico-seconds
Velocity rescaling: T ( 421.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4754332645 9.4747453662 9.0822031361
H 11.2762349560 11.3081694871 8.0211671463
H 8.0901021185 8.1007843035 7.2482628460
H 6.9735646809 10.6709539283 9.0436265829
H 10.7031566349 6.9824711995 9.0407486781
kinetic energy (Ekin) = 0.01242573 Ry
temperature = 326.97782364 K
Ekin + Etot (const) = -12.04724194 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.2608258378
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.1 secs
total energy = -12.05900882 Ry
estimated scf accuracy < 0.00000864 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.1 secs
total energy = -12.05901065 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4021 -4.6133 -4.1694 -1.6236
highest occupied level (ev): -1.6236
! total energy = -12.05901088 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01727786 0.01537619 -0.24366561
atom 2 type 2 force = -0.00832451 -0.00878565 -0.04393057
atom 3 type 2 force = -0.01657534 -0.01777632 0.03389826
atom 4 type 2 force = 0.00109292 0.00785913 -0.01856990
atom 5 type 2 force = 0.00652907 0.00332665 -0.01398524
Total force = 0.253734 Total SCF correction = 0.000131
Entering Dynamics: iteration = 473
time = 0.0686 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4756593144 9.4749530445 9.0813320754
H 11.2746723002 11.3064250899 8.0124665707
H 8.0835794733 8.0941198383 7.2539666247
H 6.9737079314 10.6727811482 9.0382230144
H 10.7047498463 6.9832199896 9.0362402859
kinetic energy (Ekin) = 0.01359710 Ry
temperature = 357.80201564 K
Ekin + Etot (const) = -12.04541378 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.3656501527
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.2 secs
total energy = -12.05832485 Ry
estimated scf accuracy < 0.00000921 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.2 secs
total energy = -12.05832684 Ry
estimated scf accuracy < 0.00000344 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4020 -4.6154 -4.1692 -1.6143
highest occupied level (ev): -1.6143
! total energy = -12.05832708 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01692017 0.01536175 -0.25579818
atom 2 type 2 force = -0.00844366 -0.00888778 -0.04412589
atom 3 type 2 force = -0.01623481 -0.01746076 0.03280640
atom 4 type 2 force = 0.00124792 0.00775296 -0.01776690
atom 5 type 2 force = 0.00651038 0.00323383 -0.01500796
Total force = 0.265240 Total SCF correction = 0.000131
Entering Dynamics: iteration = 474
time = 0.0688 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4758913132 9.4751661237 9.0803710815
H 11.2730262680 11.3045929309 8.0033302767
H 8.0768965186 8.0872829579 7.2599943482
H 6.9738635044 10.6746849242 9.0326440078
H 10.7064073441 6.9840007120 9.0315836985
kinetic energy (Ekin) = 0.01483891 Ry
temperature = 390.47973113 K
Ekin + Etot (const) = -12.04348817 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4755524475
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.4 secs
total energy = -12.05761518 Ry
estimated scf accuracy < 0.00000988 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.23E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.4 secs
total energy = -12.05761733 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4019 -4.6177 -4.1691 -1.6048
highest occupied level (ev): -1.6048
! total energy = -12.05761759 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01658453 0.01538194 -0.26795529
atom 2 type 2 force = -0.00856949 -0.00899645 -0.04431924
atom 3 type 2 force = -0.01591404 -0.01716469 0.03096706
atom 4 type 2 force = 0.00140660 0.00764343 -0.01660867
atom 5 type 2 force = 0.00649240 0.00313576 -0.01573645
Total force = 0.276718 Total SCF correction = 0.000133
Entering Dynamics: iteration = 475
time = 0.0689 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4761291426 9.4753846108 9.0793158802
H 11.2712956170 11.3026719370 7.9937563551
H 8.0700564215 8.0802765859 7.2663278541
H 6.9740329668 10.6766641748 9.0269010000
H 10.7081289507 6.9848123982 9.0267717226
kinetic energy (Ekin) = 0.01614585 Ry
temperature = 424.87137785 K
Ekin + Etot (const) = -12.04147174 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.5905921555
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.5 secs
total energy = -12.05688231 Ry
estimated scf accuracy < 0.00001057 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.5 secs
total energy = -12.05688463 Ry
estimated scf accuracy < 0.00000396 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4019 -4.6200 -4.1690 -1.5952
highest occupied level (ev): -1.5952
! total energy = -12.05688491 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01626841 0.01543221 -0.28010737
atom 2 type 2 force = -0.00870185 -0.00911146 -0.04450971
atom 3 type 2 force = -0.01561038 -0.01688463 0.02844535
atom 4 type 2 force = 0.00156859 0.00753070 -0.01512535
atom 5 type 2 force = 0.00647523 0.00303318 -0.01615345
Total force = 0.288168 Total SCF correction = 0.000135
Entering Dynamics: iteration = 476
time = 0.0691 pico-seconds
Velocity rescaling: T ( 424.9K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4763347093 9.4755736301 9.0783307198
H 11.2697554333 11.3009677645 7.9852719262
H 8.0641545770 8.0742224388 7.2719307506
H 6.9741908542 10.6784016910 9.0219258236
H 10.7096395478 6.9855244052 9.0225687359
kinetic energy (Ekin) = 0.01245887 Ry
temperature = 327.84998215 K
Ekin + Etot (const) = -12.04442604 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.4473815935
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.6 secs
total energy = -12.05624746 Ry
estimated scf accuracy < 0.00000813 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.6 secs
total energy = -12.05624924 Ry
estimated scf accuracy < 0.00000304 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4018 -4.6219 -4.1688 -1.5870
highest occupied level (ev): -1.5870
! total energy = -12.05624945 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01602389 0.01550442 -0.29271861
atom 2 type 2 force = -0.00881721 -0.00921224 -0.04467248
atom 3 type 2 force = -0.01537717 -0.01666952 0.02743947
atom 4 type 2 force = 0.00170827 0.00743393 -0.01521700
atom 5 type 2 force = 0.00646222 0.00294342 -0.01782011
Total force = 0.300441 Total SCF correction = 0.000118
Entering Dynamics: iteration = 477
time = 0.0692 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4765459095 9.4757681004 9.0772426458
H 11.2681281846 11.2991726263 7.9763463817
H 8.0581008916 8.0680036896 7.2778045965
H 6.9743656098 10.6802126130 9.0168003880
H 10.7112139556 6.9862654768 9.0181897857
kinetic energy (Ekin) = 0.01367664 Ry
temperature = 359.89505572 K
Ekin + Etot (const) = -12.04257282 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.5730889551
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.7 secs
total energy = -12.05559174 Ry
estimated scf accuracy < 0.00000867 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.7 secs
total energy = -12.05559368 Ry
estimated scf accuracy < 0.00000326 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4019 -4.6240 -4.1688 -1.5787
highest occupied level (ev): -1.5787
! total energy = -12.05559390 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01579359 0.01559667 -0.30530381
atom 2 type 2 force = -0.00893885 -0.00931850 -0.04482802
atom 3 type 2 force = -0.01515449 -0.01646259 0.02582637
atom 4 type 2 force = 0.00184872 0.00733508 -0.01499674
atom 5 type 2 force = 0.00645103 0.00284933 -0.01913053
Total force = 0.312642 Total SCF correction = 0.000118
Entering Dynamics: iteration = 478
time = 0.0694 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4767626625 9.4759680542 9.0760472335
H 11.2664126697 11.2972854731 7.9669781857
H 8.0518975641 8.0616223815 7.2839334633
H 6.9745586205 10.6820959649 9.0115268680
H 10.7128520637 6.9870346839 9.0136219322
kinetic energy (Ekin) = 0.01497535 Ry
temperature = 394.07004484 K
Ekin + Etot (const) = -12.04061855 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.7046054784
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 35.8 secs
total energy = -12.05491678 Ry
estimated scf accuracy < 0.00000930 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.16E-07, avg # of iterations = 2.0
total cpu time spent up to now is 35.8 secs
total energy = -12.05491888 Ry
estimated scf accuracy < 0.00000350 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4020 -4.6262 -4.1687 -1.5703
highest occupied level (ev): -1.5703
! total energy = -12.05491912 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01557998 0.01571032 -0.31781087
atom 2 type 2 force = -0.00906592 -0.00942959 -0.04497978
atom 3 type 2 force = -0.01494506 -0.01626607 0.02365953
atom 4 type 2 force = 0.00199040 0.00723365 -0.01447835
atom 5 type 2 force = 0.00644059 0.00275170 -0.02005836
Total force = 0.324735 Total SCF correction = 0.000120
Entering Dynamics: iteration = 479
time = 0.0695 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4769848930 9.4761735314 9.0747400857
H 11.2646076341 11.2953052079 7.9571658396
H 8.0455466625 8.0550804552 7.2902959546
H 6.9747712852 10.6840507449 9.0061103825
H 10.7145537690 6.9878310626 9.0088560136
kinetic energy (Ekin) = 0.01635182 Ry
temperature = 430.29126375 K
Ekin + Etot (const) = -12.03856730 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8418743330
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 36.0 secs
total energy = -12.05422449 Ry
estimated scf accuracy < 0.00000996 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 2.0
total cpu time spent up to now is 36.0 secs
total energy = -12.05422676 Ry
estimated scf accuracy < 0.00000375 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 36.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4022 -4.6285 -4.1686 -1.5618
highest occupied level (ev): -1.5618
! total energy = -12.05422701 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01538024 0.01584052 -0.33020552
atom 2 type 2 force = -0.00919819 -0.00954522 -0.04512710
atom 3 type 2 force = -0.01474568 -0.01607622 0.02100692
atom 4 type 2 force = 0.00213289 0.00712966 -0.01367543
atom 5 type 2 force = 0.00643074 0.00265126 -0.02058027
Total force = 0.336700 Total SCF correction = 0.000123
Entering Dynamics: iteration = 480
time = 0.0697 pico-seconds
Velocity rescaling: T ( 430.3K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4771758599 9.4763506713 9.0735325420
H 11.2630096270 11.2935574600 7.9485270600
H 8.0400981412 8.0494592925 7.2958159794
H 6.9749699185 10.6857533610 9.0014526539
H 10.7160381696 6.9885222075 9.0046733182
kinetic energy (Ekin) = 0.01251458 Ry
temperature = 329.31605529 K
Ekin + Etot (const) = -12.04171243 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.6693003066
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 36.1 secs
total energy = -12.05363311 Ry
estimated scf accuracy < 0.00000861 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 36.1 secs
total energy = -12.05363432 Ry
estimated scf accuracy < 0.00000280 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4022 -4.6304 -4.1685 -1.5545
highest occupied level (ev): -1.5545
! total energy = -12.05363448 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01520713 0.01593224 -0.34315645
atom 2 type 2 force = -0.00930705 -0.00963697 -0.04523910
atom 3 type 2 force = -0.01458889 -0.01592334 0.02007839
atom 4 type 2 force = 0.00226119 0.00704853 -0.01442996
atom 5 type 2 force = 0.00642762 0.00257953 -0.02233666
Total force = 0.349495 Total SCF correction = 0.000108
Entering Dynamics: iteration = 481
time = 0.0698 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4773721732 9.4765334125 9.0722043517
H 11.2613197181 11.2917145524 7.9394415697
H 8.0345055629 8.0436808957 7.3015342670
H 6.9751908797 10.6875255773 8.9966524376
H 10.7175860393 6.9892388239 9.0002700607
kinetic energy (Ekin) = 0.01381152 Ry
temperature = 363.44450166 K
Ekin + Etot (const) = -12.03982296 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8181125281
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 2.0
total cpu time spent up to now is 36.2 secs
total energy = -12.05302467 Ry
estimated scf accuracy < 0.00000910 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 1.0
total cpu time spent up to now is 36.2 secs
total energy = -12.05302598 Ry
estimated scf accuracy < 0.00000297 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4024 -4.6324 -4.1684 -1.5471
highest occupied level (ev): -1.5471
! total energy = -12.05302615 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01506761 0.01606821 -0.35598808
atom 2 type 2 force = -0.00942392 -0.00973847 -0.04535778
atom 3 type 2 force = -0.01444428 -0.01577889 0.01873705
atom 4 type 2 force = 0.00237923 0.00695851 -0.01487847
atom 5 type 2 force = 0.00642135 0.00249063 -0.02362499
Total force = 0.362137 Total SCF correction = 0.000107
Entering Dynamics: iteration = 482
time = 0.0700 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4775737840 9.4767218031 9.0707510037
H 11.2595367532 11.2897754828 7.9299081968
H 8.0287703555 8.0377466913 7.3074375724
H 6.9754353344 10.6893665050 8.9917053048
H 10.7191973164 6.9899800340 8.9956335198
kinetic energy (Ekin) = 0.01520736 Ry
temperature = 400.17533865 K
Ekin + Etot (const) = -12.03781880 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.9730242886
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 36.3 secs
total energy = -12.05239977 Ry
estimated scf accuracy < 0.00000858 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 2.0
total cpu time spent up to now is 36.3 secs
total energy = -12.05240178 Ry
estimated scf accuracy < 0.00000324 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 36.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4026 -4.6345 -4.1682 -1.5397
highest occupied level (ev): -1.5397
! total energy = -12.05240200 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01495717 0.01624172 -0.36865696
atom 2 type 2 force = -0.00955048 -0.00985084 -0.04548132
atom 3 type 2 force = -0.01430463 -0.01563539 0.01702207
atom 4 type 2 force = 0.00248780 0.00685836 -0.01501364
atom 5 type 2 force = 0.00641014 0.00238614 -0.02441298
Total force = 0.374583 Total SCF correction = 0.000111
Entering Dynamics: iteration = 483
time = 0.0701 pico-seconds
Velocity rescaling: T ( 400.2K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4777536044 9.4768906285 9.0693630312
H 11.2578986930 11.2879992958 7.9212047602
H 8.0236633581 8.0324542549 7.3127169482
H 6.9756715578 10.6910281684 8.9872736495
H 10.7206557140 6.9906453619 8.9913779728
kinetic energy (Ekin) = 0.01261028 Ry
temperature = 331.83423296 K
Ekin + Etot (const) = -12.03979172 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -1.8585316918
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.90E-08, avg # of iterations = 2.0
total cpu time spent up to now is 36.5 secs
total energy = -12.05184532 Ry
estimated scf accuracy < 0.00000809 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 36.5 secs
total energy = -12.05184648 Ry
estimated scf accuracy < 0.00000264 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.30E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4027 -4.6363 -4.1681 -1.5331
highest occupied level (ev): -1.5331
! total energy = -12.05184663 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01483428 0.01634018 -0.38175422
atom 2 type 2 force = -0.00965398 -0.00993651 -0.04556384
atom 3 type 2 force = -0.01418598 -0.01550803 0.01654884
atom 4 type 2 force = 0.00259650 0.00678414 -0.01623259
atom 5 type 2 force = 0.00640918 0.00232021 -0.02603897
Total force = 0.387618 Total SCF correction = 0.000103
Entering Dynamics: iteration = 484
time = 0.0702 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4779386403 9.4770651989 9.0678408420
H 11.2561653052 11.2861249913 7.9120514062
H 8.0184162822 8.0270086854 7.3181597344
H 6.9759334201 10.6927568214 8.9826817066
H 10.7221773986 6.9913336005 8.9868653056
kinetic energy (Ekin) = 0.01400977 Ry
temperature = 368.66118224 K
Ekin + Etot (const) = -12.03783687 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.0253286174
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 36.6 secs
total energy = -12.05127302 Ry
estimated scf accuracy < 0.00000861 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 36.6 secs
total energy = -12.05127429 Ry
estimated scf accuracy < 0.00000282 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.52E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4030 -4.6383 -4.1679 -1.5264
highest occupied level (ev): -1.5264
! total energy = -12.05127445 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01474437 0.01647747 -0.39462041
atom 2 type 2 force = -0.00976301 -0.01002921 -0.04565661
atom 3 type 2 force = -0.01407911 -0.01538859 0.01574125
atom 4 type 2 force = 0.00269352 0.00670150 -0.01711559
atom 5 type 2 force = 0.00640423 0.00223883 -0.02711333
Total force = 0.400379 Total SCF correction = 0.000103
Entering Dynamics: iteration = 485
time = 0.0704 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4781288599 9.4772455623 9.0661799128
H 11.2543355131 11.2841516540 7.9024472189
H 8.0130301830 8.0214111622 7.3237579566
H 6.9762218794 10.6945516478 8.9779207569
H 10.7237623215 6.9920439464 8.9820849095
kinetic energy (Ekin) = 0.01552612 Ry
temperature = 408.56347974 K
Ekin + Etot (const) = -12.03574833 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.1981671406
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 36.7 secs
total energy = -12.05068257 Ry
estimated scf accuracy < 0.00000814 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 2.0
total cpu time spent up to now is 36.7 secs
total energy = -12.05068451 Ry
estimated scf accuracy < 0.00000308 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4032 -4.6403 -4.1677 -1.5196
highest occupied level (ev): -1.5196
! total energy = -12.05068470 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01467249 0.01662331 -0.40711566
atom 2 type 2 force = -0.00988037 -0.01012789 -0.04578387
atom 3 type 2 force = -0.01397649 -0.01526889 0.01458390
atom 4 type 2 force = 0.00277871 0.00662555 -0.01765932
atom 5 type 2 force = 0.00640566 0.00214793 -0.02762173
Total force = 0.412728 Total SCF correction = 0.000097
Entering Dynamics: iteration = 486
time = 0.0705 pico-seconds
Velocity rescaling: T ( 408.6K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4782970179 9.4774059604 9.0646135270
H 11.2526699986 11.2823606912 7.8937652873
H 8.0082768171 8.0164638650 7.3286990889
H 6.9764964987 10.6961550607 8.9736667165
H 10.7251836964 6.9926738524 8.9777158323
kinetic energy (Ekin) = 0.01270385 Ry
temperature = 334.29649463 K
Ekin + Etot (const) = -12.03798086 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.0496028505
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 36.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 36.8 secs
total energy = -12.05016086 Ry
estimated scf accuracy < 0.00000753 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.8 secs
total energy = -12.05016197 Ry
estimated scf accuracy < 0.00000248 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4033 -4.6421 -4.1674 -1.5135
highest occupied level (ev): -1.5135
! total energy = -12.05016211 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01460924 0.01674554 -0.42034124
atom 2 type 2 force = -0.00997404 -0.01020679 -0.04582192
atom 3 type 2 force = -0.01389260 -0.01516612 0.01479859
atom 4 type 2 force = 0.00286477 0.00654278 -0.01924631
atom 5 type 2 force = 0.00639263 0.00208459 -0.02900951
Total force = 0.425951 Total SCF correction = 0.000092
Entering Dynamics: iteration = 487
time = 0.0707 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4784703123 9.4775722459 9.0628993582
H 11.2509059961 11.2804689422 7.8846308900
H 8.0033862694 8.0113668109 7.3337863490
H 6.9767994061 10.6978230799 8.9692226296
H 10.7266681950 6.9933243425 8.9730603025
kinetic energy (Ekin) = 0.01422819 Ry
temperature = 374.40891465 K
Ekin + Etot (const) = -12.03593392 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.2339560506
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.0 secs
total energy = -12.04961825 Ry
estimated scf accuracy < 0.00000806 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 37.0 secs
total energy = -12.04961947 Ry
estimated scf accuracy < 0.00000264 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4036 -4.6439 -4.1672 -1.5073
highest occupied level (ev): -1.5073
! total energy = -12.04961962 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01457939 0.01688876 -0.43313237
atom 2 type 2 force = -0.01007881 -0.01029279 -0.04589458
atom 3 type 2 force = -0.01382277 -0.01507246 0.01467778
atom 4 type 2 force = 0.00293686 0.00646633 -0.02045436
atom 5 type 2 force = 0.00638533 0.00201016 -0.02978986
Total force = 0.438691 Total SCF correction = 0.000110
Entering Dynamics: iteration = 488
time = 0.0708 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4786487324 9.4777444691 9.0610329093
H 11.2490424709 11.2784755576 7.8750433095
H 7.9983592296 8.0061209247 7.3390185439
H 6.9771313134 10.6995549504 8.9645765674
H 10.7282157451 6.9939946817 8.9681106146
kinetic energy (Ekin) = 0.01588902 Ry
temperature = 418.11298740 K
Ekin + Etot (const) = -12.03373060 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.4241211330
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.1 secs
total energy = -12.04905439 Ry
estimated scf accuracy < 0.00000879 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 1.0
total cpu time spent up to now is 37.1 secs
total energy = -12.04905572 Ry
estimated scf accuracy < 0.00000287 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4038 -4.6459 -4.1670 -1.5009
highest occupied level (ev): -1.5009
! total energy = -12.04905589 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01454365 0.01701669 -0.44552690
atom 2 type 2 force = -0.01017812 -0.01037355 -0.04595893
atom 3 type 2 force = -0.01374852 -0.01497093 0.01425008
atom 4 type 2 force = 0.00300511 0.00639050 -0.02124375
atom 5 type 2 force = 0.00637788 0.00193730 -0.02993189
Total force = 0.450973 Total SCF correction = 0.000124
Entering Dynamics: iteration = 489
time = 0.0710 pico-seconds
Velocity rescaling: T ( 418.1K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4788049780 9.4778963351 9.0592952787
H 11.2473634515 11.2766846097 7.8664682420
H 7.9939652701 8.0015295187 7.3435912346
H 6.9774421322 10.7010850500 8.9604313073
H 10.7295895898 6.9945816285 8.9636223749
kinetic energy (Ekin) = 0.01281153 Ry
temperature = 337.13003213 K
Ekin + Etot (const) = -12.03624436 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.2341809887
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.2 secs
total energy = -12.04855564 Ry
estimated scf accuracy < 0.00000697 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.2 secs
total energy = -12.04855670 Ry
estimated scf accuracy < 0.00000227 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.84E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4040 -4.6475 -4.1667 -1.4954
highest occupied level (ev): -1.4954
! total energy = -12.04855684 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01452870 0.01713254 -0.45862818
atom 2 type 2 force = -0.01026014 -0.01043963 -0.04602173
atom 3 type 2 force = -0.01369576 -0.01489198 0.01514091
atom 4 type 2 force = 0.00305778 0.00632452 -0.02308954
atom 5 type 2 force = 0.00636942 0.00187456 -0.03107549
Total force = 0.464120 Total SCF correction = 0.000115
Entering Dynamics: iteration = 490
time = 0.0711 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4789663317 9.4780542245 9.0573964042
H 11.2455831189 11.2747905763 7.8574387357
H 7.9894360725 7.9967910627 7.3483134333
H 6.9777831450 10.7026776006 8.9560580509
H 10.7310263288 6.9951870856 8.9588272821
kinetic energy (Ekin) = 0.01447823 Ry
temperature = 380.98874922 K
Ekin + Etot (const) = -12.03407860 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.4351970081
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.3 secs
total energy = -12.04803176 Ry
estimated scf accuracy < 0.00000758 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.3 secs
total energy = -12.04803292 Ry
estimated scf accuracy < 0.00000247 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4044 -4.6493 -4.1665 -1.4896
highest occupied level (ev): -1.4896
! total energy = -12.04803308 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01452647 0.01724903 -0.47126622
atom 2 type 2 force = -0.01034375 -0.01050577 -0.04607788
atom 3 type 2 force = -0.01364864 -0.01481497 0.01571392
atom 4 type 2 force = 0.00310452 0.00625993 -0.02446472
atom 5 type 2 force = 0.00636140 0.00181178 -0.03155308
Total force = 0.476739 Total SCF correction = 0.000121
Entering Dynamics: iteration = 491
time = 0.0713 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4791327925 9.4782181783 9.0553318426
H 11.2437006476 11.2727928044 7.8479542363
H 7.9847721023 7.9919063172 7.3531907981
H 6.9781548132 10.7043319646 8.9514432190
H 10.7325258832 6.9958104330 8.9537206203
kinetic energy (Ekin) = 0.01630144 Ry
temperature = 428.96571847 K
Ekin + Etot (const) = -12.03173163 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : -0.0000000000 -0.0000000000 -2.6416948872
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.5 secs
total energy = -12.04748128 Ry
estimated scf accuracy < 0.00000826 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 37.5 secs
total energy = -12.04748256 Ry
estimated scf accuracy < 0.00000270 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4047 -4.6512 -4.1664 -1.4837
highest occupied level (ev): -1.4837
! total energy = -12.04748273 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01453971 0.01737052 -0.48337890
atom 2 type 2 force = -0.01042687 -0.01057059 -0.04613361
atom 3 type 2 force = -0.01360978 -0.01474342 0.01595537
atom 4 type 2 force = 0.00314519 0.00619495 -0.02533556
atom 5 type 2 force = 0.00635176 0.00174854 -0.03135433
Total force = 0.488765 Total SCF correction = 0.000128
Entering Dynamics: iteration = 492
time = 0.0714 pico-seconds
Velocity rescaling: T ( 429.0K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4792771115 9.4783613959 9.0534353548
H 11.2420234236 11.2710177382 7.8395670391
H 7.9807373498 7.9876757416 7.3574271688
H 6.9784966872 10.7057766401 8.9473337742
H 10.7338426436 6.9963489888 8.9491404382
kinetic energy (Ekin) = 0.01292646 Ry
temperature = 340.15438133 K
Ekin + Etot (const) = -12.03455627 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.4035459488
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.6 secs
total energy = -12.04699411 Ry
estimated scf accuracy < 0.00000644 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.05E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.6 secs
total energy = -12.04699511 Ry
estimated scf accuracy < 0.00000210 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4050 -4.6528 -4.1662 -1.4784
highest occupied level (ev): -1.4784
! total energy = -12.04699524 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01456999 0.01748237 -0.49636601
atom 2 type 2 force = -0.01049263 -0.01062093 -0.04618984
atom 3 type 2 force = -0.01359102 -0.01469543 0.01749202
atom 4 type 2 force = 0.00317297 0.00613911 -0.02729016
atom 5 type 2 force = 0.00634069 0.00169488 -0.03230240
Total force = 0.501836 Total SCF correction = 0.000117
Entering Dynamics: iteration = 493
time = 0.0716 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4794265529 9.4785107600 9.0513643552
H 11.2402425908 11.2691377963 7.8307237431
H 7.9765683935 7.9833000568 7.3618362634
H 6.9788698923 10.7072819359 8.9429548543
H 10.7352220149 6.9969042807 8.9442412880
kinetic energy (Ekin) = 0.01474562 Ry
temperature = 388.02483481 K
Ekin + Etot (const) = -12.03224962 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6200903399
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.7 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.73E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.7 secs
total energy = -12.04647560 Ry
estimated scf accuracy < 0.00000704 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.7 secs
total energy = -12.04647671 Ry
estimated scf accuracy < 0.00000230 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4055 -4.6545 -4.1662 -1.4730
highest occupied level (ev): -1.4730
! total energy = -12.04647686 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01461792 0.01759932 -0.50877475
atom 2 type 2 force = -0.01055888 -0.01067063 -0.04624089
atom 3 type 2 force = -0.01358230 -0.01465504 0.01865811
atom 4 type 2 force = 0.00319334 0.00608558 -0.02867607
atom 5 type 2 force = 0.00632991 0.00164078 -0.03255327
Total force = 0.514255 Total SCF correction = 0.000123
Entering Dynamics: iteration = 494
time = 0.0717 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4795811337 9.4786663116 9.0491144813
H 11.2383574950 11.2671524878 7.8214238443
H 7.9722653197 7.9787796618 7.3664295963
H 6.9792746300 10.7088473234 8.9382927744
H 10.7366638904 6.9974757744 8.9390206925
kinetic energy (Ekin) = 0.01674143 Ry
temperature = 440.54374429 K
Ekin + Etot (const) = -12.02973543 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.8417609521
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 37.8 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.8 secs
total energy = -12.04592394 Ry
estimated scf accuracy < 0.00000773 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.67E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.8 secs
total energy = -12.04592518 Ry
estimated scf accuracy < 0.00000252 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4060 -4.6564 -4.1663 -1.4674
highest occupied level (ev): -1.4674
! total energy = -12.04592534 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01468681 0.01772644 -0.52053978
atom 2 type 2 force = -0.01062343 -0.01071818 -0.04629416
atom 3 type 2 force = -0.01358724 -0.01462686 0.01942302
atom 4 type 2 force = 0.00320648 0.00603253 -0.02945737
atom 5 type 2 force = 0.00631738 0.00158606 -0.03210335
Total force = 0.525952 Total SCF correction = 0.000131
Entering Dynamics: iteration = 495
time = 0.0718 pico-seconds
Velocity rescaling: T ( 440.5K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4797138594 9.4788009070 9.0470748452
H 11.2366969889 11.2654083493 7.8132923172
H 7.9685802004 7.9749049406 7.3704118662
H 6.9796402870 10.7101986695 8.9341546901
H 10.7379161257 6.9979630399 8.9343955862
kinetic energy (Ekin) = 0.01304333 Ry
temperature = 343.22981294 K
Ekin + Etot (const) = -12.03288201 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.5517036120
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 38.0 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.0 secs
total energy = -12.04543520 Ry
estimated scf accuracy < 0.00000592 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.41E-08, avg # of iterations = 1.0
total cpu time spent up to now is 38.0 secs
total energy = -12.04543615 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4065 -4.6579 -4.1664 -1.4624
highest occupied level (ev): -1.4624
! total energy = -12.04543627 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01476854 0.01784705 -0.53337416
atom 2 type 2 force = -0.01067166 -0.01075254 -0.04635121
atom 3 type 2 force = -0.01361110 -0.01462286 0.02145146
atom 4 type 2 force = 0.00321029 0.00598808 -0.03137948
atom 5 type 2 force = 0.00630394 0.00154026 -0.03295361
Total force = 0.538907 Total SCF correction = 0.000119
Entering Dynamics: iteration = 496
time = 0.0720 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4798517774 9.4789417771 9.0448476862
H 11.2349311061 11.2635580355 7.8047030980
H 7.9647606791 7.9708858269 7.3746059571
H 6.9800376437 10.7116091446 8.9297067510
H 10.7392306087 6.9984655147 8.9294450816
kinetic energy (Ekin) = 0.01501892 Ry
temperature = 395.21677726 K
Ekin + Etot (const) = -12.03041735 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.7826246062
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 38.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.17E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.1 secs
total energy = -12.04490806 Ry
estimated scf accuracy < 0.00000653 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 8.16E-08, avg # of iterations = 1.0
total cpu time spent up to now is 38.1 secs
total energy = -12.04490912 Ry
estimated scf accuracy < 0.00000213 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4071 -4.6596 -4.1666 -1.4572
highest occupied level (ev): -1.4572
! total energy = -12.04490926 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01487426 0.01797964 -0.54551295
atom 2 type 2 force = -0.01071945 -0.01078582 -0.04640538
atom 3 type 2 force = -0.01365127 -0.01463412 0.02301744
atom 4 type 2 force = 0.00320550 0.00594695 -0.03263268
atom 5 type 2 force = 0.00629097 0.00149336 -0.03309018
Total force = 0.551082 Total SCF correction = 0.000126
Entering Dynamics: iteration = 497
time = 0.0721 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4799949248 9.4790889685 9.0424287364
H 11.2330593747 11.2616012178 7.7956556518
H 7.9608063592 7.9667222095 7.3790273323
H 6.9804666529 10.7130783424 8.9249365825
H 10.7406072115 6.9989827355 8.9241678300
kinetic energy (Ekin) = 0.01719155 Ry
temperature = 452.38840877 K
Ekin + Etot (const) = -12.02771771 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -3.0183553711
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 38.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.2 secs
total energy = -12.04434054 Ry
estimated scf accuracy < 0.00000723 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 38.2 secs
total energy = -12.04434174 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4079 -4.6614 -4.1671 -1.4517
highest occupied level (ev): -1.4517
! total energy = -12.04434189 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01500748 0.01812945 -0.55688909
atom 2 type 2 force = -0.01076455 -0.01081637 -0.04646479
atom 3 type 2 force = -0.01371201 -0.01466583 0.02407689
atom 4 type 2 force = 0.00319260 0.00590728 -0.03318314
atom 5 type 2 force = 0.00627647 0.00144548 -0.03251277
Total force = 0.562404 Total SCF correction = 0.000136
Entering Dynamics: iteration = 498
time = 0.0723 pico-seconds
Velocity rescaling: T ( 452.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4801167716 9.4792152060 9.0402631025
H 11.2314288582 11.2599009005 7.7878291556
H 7.9574508065 7.9631867992 7.3828655734
H 6.9808475367 10.7143330976 8.9207243865
H 10.7417902086 6.9994182015 8.9195493163
kinetic energy (Ekin) = 0.01315864 Ry
temperature = 346.26428688 K
Ekin + Etot (const) = -12.03118324 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.6757946950
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 38.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.67E-08, avg # of iterations = 4.0
total cpu time spent up to now is 38.3 secs
total energy = -12.04383776 Ry
estimated scf accuracy < 0.00000574 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.17E-08, avg # of iterations = 1.0
total cpu time spent up to now is 38.3 secs
total energy = -12.04383863 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4085 -4.6630 -4.1673 -1.4469
highest occupied level (ev): -1.4469
! total energy = -12.04383873 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01515495 0.01827962 -0.56948359
atom 2 type 2 force = -0.01078155 -0.01082033 -0.04655481
atom 3 type 2 force = -0.01380763 -0.01473873 0.02637167
atom 4 type 2 force = 0.00318428 0.00586310 -0.03498234
atom 5 type 2 force = 0.00624995 0.00141633 -0.03339347
Total force = 0.575156 Total SCF correction = 0.000084
Entering Dynamics: iteration = 499
time = 0.0724 pico-seconds
ATOMIC_POSITIONS (bohr)
Si 9.4802439465 9.4793478702 9.0378972503
H 11.2296918800 11.2580937385 7.7795429567
H 7.9539589112 7.9595058524 7.3869642201
H 6.9812598635 10.7156457476 8.9161667595
H 10.7430349205 6.9998676530 8.9146010607
kinetic energy (Ekin) = 0.01529077 Ry
temperature = 402.37018738 K
Ekin + Etot (const) = -12.02854797 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.9201100912
Writing config-only to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 38.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.5 secs
total energy = -12.04328909 Ry
estimated scf accuracy < 0.00000600 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 38.5 secs
total energy = -12.04329012 Ry
estimated scf accuracy < 0.00000194 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-10.4094 -4.6646 -4.1682 -1.4418
highest occupied level (ev): -1.4418
! total energy = -12.04329024 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01532038 0.01844036 -0.58140743
atom 2 type 2 force = -0.01082375 -0.01085250 -0.04659424
atom 3 type 2 force = -0.01389049 -0.01479835 0.02810074
atom 4 type 2 force = 0.00314737 0.00584597 -0.03598391
atom 5 type 2 force = 0.00624650 0.00136452 -0.03351357
Total force = 0.587128 Total SCF correction = 0.000131
Entering Dynamics: iteration = 500
time = 0.0726 pico-seconds
Velocity rescaling: T ( 402.4K) out of range, reset to 300.0
ATOMIC_POSITIONS (bohr)
Si 9.4803591447 9.4794689051 9.0356499953
H 11.2280851712 11.2564261443 7.7719279728
H 7.9508066001 7.9561813363 7.3907807614
H 6.9816469742 10.7168369084 8.9118760602
H 10.7441713736 7.0002692152 8.9099974582
kinetic energy (Ekin) = 0.01329795 Ry
temperature = 349.93005470 K
Ekin + Etot (const) = -12.02999229 Ry
Message from routine dynamics:
Total linear momentum <> 0
Linear momentum : 0.0000000000 -0.0000000000 -2.7534800421
The maximum number of steps has been reached.
End of molecular dynamics calculation
diffusion coefficients :
atom 1 D = 0.00001117 cm^2/s
atom 2 D = 0.00071269 cm^2/s
atom 3 D = 0.00032776 cm^2/s
atom 4 D = 0.00033377 cm^2/s
atom 5 D = 0.00033637 cm^2/s
< D > = 0.00034435 cm^2/s
Writing all to output data dir /home/pizza/codes/QEdev/q-e/tempdir/SiH4.save/
init_run : 0.15s CPU 0.15s WALL ( 1 calls)
electrons : 4.33s CPU 4.65s WALL ( 500 calls)
update_pot : 3.02s CPU 3.06s WALL ( 499 calls)
forces : 1.41s CPU 1.52s WALL ( 500 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.14s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 1.57s CPU 1.67s WALL ( 2240 calls)
sum_band : 0.43s CPU 0.46s WALL ( 2240 calls)
v_of_rho : 2.18s CPU 2.31s WALL ( 2542 calls)
mix_rho : 0.16s CPU 0.17s WALL ( 2240 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 4481 calls)
init_us_2:cp : 0.05s CPU 0.05s WALL ( 4481 calls)
regterg : 1.42s CPU 1.51s WALL ( 2240 calls)
Called by *egterg:
rdiaghg : 0.17s CPU 0.19s WALL ( 6012 calls)
h_psi : 0.99s CPU 1.05s WALL ( 6710 calls)
g_psi : 0.01s CPU 0.01s WALL ( 4469 calls)
Called by h_psi:
h_psi:calbec : 0.08s CPU 0.09s WALL ( 6710 calls)
vloc_psi : 0.85s CPU 0.90s WALL ( 6710 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 6710 calls)
General routines
calbec : 0.09s CPU 0.09s WALL ( 8710 calls)
fft : 1.21s CPU 1.26s WALL ( 21533 calls)
ffts : 0.09s CPU 0.10s WALL ( 2240 calls)
fftw : 0.91s CPU 0.97s WALL ( 29480 calls)
Parallel routines
PWSCF : 37.69s CPU 38.59s WALL
This run was terminated on: 17:39:25 21Sep2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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