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Program PWSCF v.7.0 starts on 11May2022 at 9:29: 2
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 1 processors
MPI processes distributed on 1 nodes
399 MiB available memory on the printing compute node when the environment starts
Reading input from md_restart_verlet.in
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 121 121 31 869 869 113
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.1800 a.u.
unit-cell volume = 263.7445 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 8.0000 Ry
charge density cutoff = 32.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 0.0E+00
force convergence thresh. = 0.0E+00
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 10.180000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.68 MB
Atomic positions and unit cell read from directory:
./md_restart_verlet.save/
Message from routine qexsd_readschema :
xml data file ./md_restart_verlet.save/data-file-schema.xml not found
Nothing found: using input atomic positions and unit cell
Atomic positions read from:
md_restart_verlet.md
Cannot read rho : file not found
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Message from routine qexsd_readschema :
xml data file ./md_restart_verlet.save/data-file-schema.xml not found
Cannot read wfcs: file not found
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 5.0
total cpu time spent up to now is 0.0 secs
total energy = -14.43390273 Ry
estimated scf accuracy < 0.32264810 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.03E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44700260 Ry
estimated scf accuracy < 0.01147311 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44806249 Ry
estimated scf accuracy < 0.00019523 Ry
iteration # 4 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44807819 Ry
estimated scf accuracy < 0.00000237 Ry
iteration # 5 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 6.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44808011 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 6 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44808015 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 7 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44808022 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44808022 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.1730 7.5072 7.5072
highest occupied level (ev): 7.5072
! total energy = -14.44808023 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02206357 -0.02206351 -0.02206348
atom 2 type 1 force = 0.02206357 0.02206351 0.02206348
Total force = 0.054044 Total SCF correction = 0.000006
Entering Dynamics: iteration = 51
time = 0.0493 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232035920 -0.1232035936 -0.1232035949
Si 0.1232035920 0.1232035936 0.1232035949
kinetic energy (Ekin) = 0.00013876 Ry
temperature = 14.60601440 K
Ekin + Etot (const) = -14.44794147 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 4.07E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44821188 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.57E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44821191 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.91E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.1847 7.5012 7.5012
highest occupied level (ev): 7.5012
! total energy = -14.44821191 Ry
estimated scf accuracy < 8.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02086166 -0.02086172 -0.02086168
atom 2 type 1 force = 0.02086166 0.02086172 0.02086168
Total force = 0.051100 Total SCF correction = 0.000009
Entering Dynamics: iteration = 52
time = 0.0503 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233360581 -0.1233360603 -0.1233360621
Si 0.1233360581 0.1233360603 0.1233360621
kinetic energy (Ekin) = 0.00026984 Ry
temperature = 28.40249802 K
Ekin + Etot (const) = -14.44794208 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 7.07E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44837429 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.19E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44837436 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.00E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2002 7.4933 7.4933
highest occupied level (ev): 7.4933
! total energy = -14.44837436 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01928539 -0.01928538 -0.01928535
atom 2 type 1 force = 0.01928539 0.01928538 0.01928535
Total force = 0.047239 Total SCF correction = 0.000011
Entering Dynamics: iteration = 53
time = 0.0513 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1234981261 -0.1234981291 -0.1234981313
Si 0.1234981261 0.1234981291 0.1234981313
kinetic energy (Ekin) = 0.00043151 Ry
temperature = 45.42009720 K
Ekin + Etot (const) = -14.44794285 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44855570 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44855580 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.46E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2191 7.4837 7.4837
highest occupied level (ev): 7.4837
! total energy = -14.44855580 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01736520 -0.01736517 -0.01736515
atom 2 type 1 force = 0.01736520 0.01736517 0.01736515
Total force = 0.042536 Total SCF correction = 0.000014
Entering Dynamics: iteration = 54
time = 0.0522 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1236868487 -0.1236868523 -0.1236868549
Si 0.1236868487 0.1236868523 0.1236868549
kinetic energy (Ekin) = 0.00061209 Ry
temperature = 64.42763948 K
Ekin + Etot (const) = -14.44794371 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44874307 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44874320 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7624 7.2411 7.4725 7.4725
highest occupied level (ev): 7.4725
! total energy = -14.44874320 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01514070 -0.01514066 -0.01514063
atom 2 type 1 force = 0.01514070 0.01514066 0.01514063
Total force = 0.037087 Total SCF correction = 0.000017
Entering Dynamics: iteration = 55
time = 0.0532 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1238988115 -0.1238988156 -0.1238988185
Si 0.1238988115 0.1238988156 0.1238988185
kinetic energy (Ekin) = 0.00079859 Ry
temperature = 84.05868132 K
Ekin + Etot (const) = -14.44794461 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44892304 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44892321 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.2659 7.4599 7.4599
highest occupied level (ev): 7.4599
! total energy = -14.44892321 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01265675 -0.01265670 -0.01265667
atom 2 type 1 force = 0.01265675 0.01265670 0.01265667
Total force = 0.031002 Total SCF correction = 0.000019
Entering Dynamics: iteration = 56
time = 0.0542 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1241302016 -0.1241302063 -0.1241302095
Si 0.1241302016 0.1241302063 0.1241302095
kinetic energy (Ekin) = 0.00097773 Ry
temperature = 102.91393878 K
Ekin + Etot (const) = -14.44794549 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44908293 Ry
estimated scf accuracy < 0.00000152 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44908313 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-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 ( 113 PWs) bands (ev):
-4.7617 7.2929 7.4462 7.4462
highest occupied level (ev): 7.4462
! total energy = -14.44908313 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00996236 -0.00996230 -0.00996227
atom 2 type 1 force = 0.00996236 0.00996230 0.00996227
Total force = 0.024403 Total SCF correction = 0.000021
Entering Dynamics: iteration = 57
time = 0.0552 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1243768834 -0.1243768885 -0.1243768919
Si 0.1243768834 0.1243768885 0.1243768919
kinetic energy (Ekin) = 0.00113685 Ry
temperature = 119.66336828 K
Ekin + Etot (const) = -14.44794628 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44921160 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44921183 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-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 ( 113 PWs) bands (ev):
-4.7615 7.3218 7.4316 7.4316
highest occupied level (ev): 7.4316
! total energy = -14.44921184 Ry
estimated scf accuracy < 5.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00710940 -0.00710934 -0.00710931
atom 2 type 1 force = 0.00710940 0.00710934 0.00710931
Total force = 0.017414 Total SCF correction = 0.000022
Entering Dynamics: iteration = 58
time = 0.0561 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1246344777 -0.1246344831 -0.1246344867
Si 0.1246344777 0.1246344831 0.1246344867
kinetic energy (Ekin) = 0.00126490 Ry
temperature = 133.14080576 K
Ekin + Etot (const) = -14.44794694 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.53E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44930027 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44930052 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3521 7.4163 7.4163
highest occupied level (ev): 7.4163
! total energy = -14.44930053 Ry
estimated scf accuracy < 5.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00415139 -0.00415133 -0.00415129
atom 2 type 1 force = 0.00415139 0.00415133 0.00415129
Total force = 0.010169 Total SCF correction = 0.000024
Entering Dynamics: iteration = 59
time = 0.0571 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1248984441 -0.1248984498 -0.1248984535
Si 0.1248984441 0.1248984498 0.1248984535
kinetic energy (Ekin) = 0.00135309 Ry
temperature = 142.42425390 K
Ekin + Etot (const) = -14.44794744 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44934304 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44934331 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3831 7.4008 7.4008
highest occupied level (ev): 7.4008
! total energy = -14.44934331 Ry
estimated scf accuracy < 5.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00114230 -0.00114223 -0.00114219
atom 2 type 1 force = 0.00114230 0.00114223 0.00114219
Total force = 0.002798 Total SCF correction = 0.000025
Entering Dynamics: iteration = 60
time = 0.0581 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1251641639 -0.1251641698 -0.1251641735
Si 0.1251641639 0.1251641698 0.1251641735
kinetic energy (Ekin) = 0.00139558 Ry
temperature = 146.89644140 K
Ekin + Etot (const) = -14.44794773 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44933729 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44933756 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-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 ( 113 PWs) bands (ev):
-4.7612 7.3851 7.3851 7.4144
highest occupied level (ev): 7.4144
! total energy = -14.44933756 Ry
estimated scf accuracy < 6.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00186455 0.00186462 0.00186466
atom 2 type 1 force = -0.00186455 -0.00186462 -0.00186466
Total force = 0.004567 Total SCF correction = 0.000025
Entering Dynamics: iteration = 61
time = 0.0590 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1254270218 -0.1254270276 -0.1254270314
Si 0.1254270218 0.1254270276 0.1254270314
kinetic energy (Ekin) = 0.00138974 Ry
temperature = 146.28208692 K
Ekin + Etot (const) = -14.44794782 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.65E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44928376 Ry
estimated scf accuracy < 0.00000198 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44928403 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-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 ( 113 PWs) bands (ev):
-4.7613 7.3697 7.3697 7.4454
highest occupied level (ev): 7.4454
! total energy = -14.44928403 Ry
estimated scf accuracy < 6.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00481738 0.00481744 0.00481749
atom 2 type 1 force = -0.00481738 -0.00481744 -0.00481749
Total force = 0.011800 Total SCF correction = 0.000025
Entering Dynamics: iteration = 62
time = 0.0600 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1256824852 -0.1256824910 -0.1256824947
Si 0.1256824852 0.1256824910 0.1256824947
kinetic energy (Ekin) = 0.00133633 Ry
temperature = 140.66023098 K
Ekin + Etot (const) = -14.44794770 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44918649 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44918674 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-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 ( 113 PWs) bands (ev):
-4.7615 7.3547 7.3547 7.4755
highest occupied level (ev): 7.4755
! total energy = -14.44918674 Ry
estimated scf accuracy < 5.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00766681 0.00766688 0.00766692
atom 2 type 1 force = -0.00766681 -0.00766688 -0.00766692
Total force = 0.018780 Total SCF correction = 0.000025
Entering Dynamics: iteration = 63
time = 0.0610 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1259261805 -0.1259261862 -0.1259261897
Si 0.1259261805 0.1259261862 0.1259261897
kinetic energy (Ekin) = 0.00123935 Ry
temperature = 130.45187749 K
Ekin + Etot (const) = -14.44794739 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.28E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44905240 Ry
estimated scf accuracy < 0.00000171 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44905263 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-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 ( 113 PWs) bands (ev):
-4.7618 7.3405 7.3405 7.5043
highest occupied level (ev): 7.5043
! total energy = -14.44905263 Ry
estimated scf accuracy < 5.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01036655 0.01036662 0.01036666
atom 2 type 1 force = -0.01036655 -0.01036662 -0.01036666
Total force = 0.025393 Total SCF correction = 0.000024
Entering Dynamics: iteration = 64
time = 0.0619 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1261539637 -0.1261539692 -0.1261539724
Si 0.1261539637 0.1261539692 0.1261539724
kinetic energy (Ekin) = 0.00110571 Ry
temperature = 116.38487056 K
Ekin + Etot (const) = -14.44794693 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44889085 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44889105 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-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 ( 113 PWs) bands (ev):
-4.7621 7.3272 7.3272 7.5313
highest occupied level (ev): 7.5313
! total energy = -14.44889105 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01287393 0.01287399 0.01287403
atom 2 type 1 force = -0.01287393 -0.01287399 -0.01287403
Total force = 0.031535 Total SCF correction = 0.000023
Entering Dynamics: iteration = 65
time = 0.0629 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1263619863 -0.1263619913 -0.1263619943
Si 0.1263619863 0.1263619913 0.1263619943
kinetic energy (Ekin) = 0.00094472 Ry
temperature = 99.43932368 K
Ekin + Etot (const) = -14.44794634 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44871292 Ry
estimated scf accuracy < 0.00000125 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.57E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44871309 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.16E-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 ( 113 PWs) bands (ev):
-4.7624 7.3151 7.3151 7.5560
highest occupied level (ev): 7.5560
! total energy = -14.44871310 Ry
estimated scf accuracy < 3.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01515033 0.01515039 0.01515042
atom 2 type 1 force = -0.01515033 -0.01515039 -0.01515042
Total force = 0.037111 Total SCF correction = 0.000021
Entering Dynamics: iteration = 66
time = 0.0639 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1265467539 -0.1265467585 -0.1265467612
Si 0.1265467539 0.1265467585 0.1265467612
kinetic energy (Ekin) = 0.00076743 Ry
temperature = 80.77796002 K
Ekin + Etot (const) = -14.44794567 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44853070 Ry
estimated scf accuracy < 0.00000099 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44853083 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.3044 7.3044 7.5779
highest occupied level (ev): 7.5779
! total energy = -14.44853083 Ry
estimated scf accuracy < 3.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01716156 0.01716161 0.01716164
atom 2 type 1 force = -0.01716156 -0.01716161 -0.01716164
Total force = 0.042037 Total SCF correction = 0.000019
Entering Dynamics: iteration = 67
time = 0.0648 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1267051795 -0.1267051836 -0.1267051859
Si 0.1267051795 0.1267051836 0.1267051859
kinetic energy (Ekin) = 0.00058586 Ry
temperature = 61.66639554 K
Ekin + Etot (const) = -14.44794498 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44835641 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44835651 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.69E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2952 7.2952 7.5967
highest occupied level (ev): 7.5967
! total energy = -14.44835651 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01887804 0.01887808 0.01887811
atom 2 type 1 force = -0.01887804 -0.01887808 -0.01887811
Total force = 0.046242 Total SCF correction = 0.000016
Entering Dynamics: iteration = 68
time = 0.0658 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1268346284 -0.1268346319 -0.1268346338
Si 0.1268346284 0.1268346319 0.1268346338
kinetic energy (Ekin) = 0.00041221 Ry
temperature = 43.38871142 K
Ekin + Etot (const) = -14.44794430 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 6.86E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44820170 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44820176 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.46E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.2877 7.2877 7.6121
highest occupied level (ev): 7.6121
! total energy = -14.44820176 Ry
estimated scf accuracy < 1.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02027501 0.02027505 0.02027508
atom 2 type 1 force = -0.02027501 -0.02027505 -0.02027508
Total force = 0.049664 Total SCF correction = 0.000013
Entering Dynamics: iteration = 69
time = 0.0668 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269329563 -0.1269329592 -0.1269329606
Si 0.1269329563 0.1269329592 0.1269329606
kinetic energy (Ekin) = 0.00025807 Ry
temperature = 27.16365014 K
Ekin + Etot (const) = -14.44794370 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 3.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44807680 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44807684 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.60E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.2820 7.2820 7.6237
highest occupied level (ev): 7.6237
! total energy = -14.44807684 Ry
estimated scf accuracy < 9.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02133294 0.02133297 0.02133299
atom 2 type 1 force = -0.02133294 -0.02133297 -0.02133299
Total force = 0.052255 Total SCF correction = 0.000010
Entering Dynamics: iteration = 70
time = 0.0677 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269985394 -0.1269985415 -0.1269985425
Si 0.1269985394 0.1269985415 0.1269985425
kinetic energy (Ekin) = 0.00013364 Ry
temperature = 14.06640297 K
Ekin + Etot (const) = -14.44794320 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44798997 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-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 ( 113 PWs) bands (ev):
-4.7637 7.2782 7.2782 7.6316
highest occupied level (ev): 7.6316
! total energy = -14.44798999 Ry
estimated scf accuracy < 9.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02204204 0.02204206 0.02204207
atom 2 type 1 force = -0.02204204 -0.02204206 -0.02204207
Total force = 0.053992 Total SCF correction = 0.000016
Entering Dynamics: iteration = 71
time = 0.0687 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270302892 -0.1270302906 -0.1270302911
Si 0.1270302892 0.1270302906 0.1270302911
kinetic energy (Ekin) = 0.00004712 Ry
temperature = 4.95999218 K
Ekin + Etot (const) = -14.44794287 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.48E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44794692 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.54E-10, 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 ( 113 PWs) bands (ev):
-4.7638 7.2764 7.2764 7.6353
highest occupied level (ev): 7.6353
! total energy = -14.44794693 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02237866 0.02237867 0.02237868
atom 2 type 1 force = -0.02237866 -0.02237867 -0.02237868
Total force = 0.054816 Total SCF correction = 0.000009
Entering Dynamics: iteration = 72
time = 0.0697 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270276890 -0.1270276897 -0.1270276897
Si 0.1270276890 0.1270276897 0.1270276897
kinetic energy (Ekin) = 0.00000423 Ry
temperature = 0.44483618 K
Ekin + Etot (const) = -14.44794270 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.72E-12, 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 ( 113 PWs) bands (ev):
-4.7638 7.2765 7.2765 7.6350
highest occupied level (ev): 7.6350
! total energy = -14.44795048 Ry
estimated scf accuracy < 2.6E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02234684 0.02234685 0.02234685
atom 2 type 1 force = -0.02234684 -0.02234685 -0.02234685
Total force = 0.054738 Total SCF correction = 0.000007
Entering Dynamics: iteration = 73
time = 0.0706 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269907878 -0.1269907876 -0.1269907871
Si 0.1269907878 0.1269907876 0.1269907871
kinetic energy (Ekin) = 0.00000776 Ry
temperature = 0.81701343 K
Ekin + Etot (const) = -14.44794272 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.11E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44800040 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.84E-10, 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 ( 113 PWs) bands (ev):
-4.7637 7.2787 7.2787 7.6305
highest occupied level (ev): 7.6305
! total energy = -14.44800040 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02194619 0.02194619 0.02194618
atom 2 type 1 force = -0.02194619 -0.02194619 -0.02194618
Total force = 0.053757 Total SCF correction = 0.000009
Entering Dynamics: iteration = 74
time = 0.0716 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269202003 -0.1269201994 -0.1269201984
Si 0.1269202003 0.1269201994 0.1269201984
kinetic energy (Ekin) = 0.00005747 Ry
temperature = 6.04936966 K
Ekin + Etot (const) = -14.44794293 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44809339 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44809341 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.2828 7.2828 7.6221
highest occupied level (ev): 7.6221
! total energy = -14.44809341 Ry
estimated scf accuracy < 4.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02118962 0.02118961 0.02118960
atom 2 type 1 force = -0.02118962 -0.02118961 -0.02118960
Total force = 0.051904 Total SCF correction = 0.000007
Entering Dynamics: iteration = 75
time = 0.0726 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1268170880 -0.1268170863 -0.1268170849
Si 0.1268170880 0.1268170863 0.1268170849
kinetic energy (Ekin) = 0.00015008 Ry
temperature = 15.79713536 K
Ekin + Etot (const) = -14.44794333 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 4.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44822334 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44822338 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.2888 7.2888 7.6098
highest occupied level (ev): 7.6098
! total energy = -14.44822338 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02007767 0.02007765 0.02007763
atom 2 type 1 force = -0.02007767 -0.02007765 -0.02007763
Total force = 0.049180 Total SCF correction = 0.000011
Entering Dynamics: iteration = 76
time = 0.0735 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1266831577 -0.1266831552 -0.1266831533
Si 0.1266831577 0.1266831552 0.1266831533
kinetic energy (Ekin) = 0.00027950 Ry
temperature = 29.41922030 K
Ekin + Etot (const) = -14.44794389 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 7.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44838167 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44838174 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.76E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2965 7.2965 7.5939
highest occupied level (ev): 7.5939
! total energy = -14.44838174 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01862980 0.01862977 0.01862974
atom 2 type 1 force = -0.01862980 -0.01862977 -0.01862974
Total force = 0.045633 Total SCF correction = 0.000014
Entering Dynamics: iteration = 77
time = 0.0745 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1265206316 -0.1265206285 -0.1265206262
Si 0.1265206316 0.1265206285 0.1265206262
kinetic energy (Ekin) = 0.00043716 Ry
temperature = 46.01491902 K
Ekin + Etot (const) = -14.44794458 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44855788 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44855798 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.04E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.3060 7.3060 7.5746
highest occupied level (ev): 7.5746
! total energy = -14.44855799 Ry
estimated scf accuracy < 2.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01686590 0.01686586 0.01686583
atom 2 type 1 force = -0.01686590 -0.01686586 -0.01686583
Total force = 0.041313 Total SCF correction = 0.000017
Entering Dynamics: iteration = 78
time = 0.0755 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1263322174 -0.1263322136 -0.1263322109
Si 0.1263322174 0.1263322136 0.1263322109
kinetic energy (Ekin) = 0.00061261 Ry
temperature = 64.48260784 K
Ekin + Etot (const) = -14.44794537 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -14.44874020 Ry
estimated scf accuracy < 0.00000103 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -14.44874034 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.50E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7624 7.3169 7.3169 7.5522
highest occupied level (ev): 7.5522
! total energy = -14.44874034 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01481180 0.01481175 0.01481172
atom 2 type 1 force = -0.01481180 -0.01481175 -0.01481172
Total force = 0.036281 Total SCF correction = 0.000019
Entering Dynamics: iteration = 79
time = 0.0764 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1261210679 -0.1261210636 -0.1261210606
Si 0.1261210679 0.1261210636 0.1261210606
kinetic energy (Ekin) = 0.00079413 Ry
temperature = 83.58872310 K
Ekin + Etot (const) = -14.44794621 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44891637 Ry
estimated scf accuracy < 0.00000129 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44891655 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.3292 7.3292 7.5271
highest occupied level (ev): 7.5271
! total energy = -14.44891655 Ry
estimated scf accuracy < 4.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01249783 0.01249778 0.01249774
atom 2 type 1 force = -0.01249783 -0.01249778 -0.01249774
Total force = 0.030613 Total SCF correction = 0.000021
Entering Dynamics: iteration = 80
time = 0.0774 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1258907350 -0.1258907301 -0.1258907269
Si 0.1258907350 0.1258907301 0.1258907269
kinetic energy (Ekin) = 0.00096949 Ry
temperature = 102.04740969 K
Ekin + Etot (const) = -14.44794706 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44907443 Ry
estimated scf accuracy < 0.00000153 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44907464 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.3427 7.3427 7.4999
highest occupied level (ev): 7.4999
! total energy = -14.44907464 Ry
estimated scf accuracy < 4.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00995892 0.00995886 0.00995882
atom 2 type 1 force = -0.00995892 -0.00995886 -0.00995882
Total force = 0.024394 Total SCF correction = 0.000023
Entering Dynamics: iteration = 81
time = 0.0784 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1256451157 -0.1256451104 -0.1256451069
Si 0.1256451157 0.1256451104 0.1256451069
kinetic energy (Ekin) = 0.00112680 Ry
temperature = 118.60459393 K
Ekin + Etot (const) = -14.44794785 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -14.44920352 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.5 secs
total energy = -14.44920375 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3571 7.3571 7.4708
highest occupied level (ev): 7.4708
! total energy = -14.44920375 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00723433 0.00723427 0.00723423
atom 2 type 1 force = -0.00723433 -0.00723427 -0.00723423
Total force = 0.017720 Total SCF correction = 0.000024
Entering Dynamics: iteration = 82
time = 0.0793 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1253883921 -0.1253883865 -0.1253883829
Si 0.1253883921 0.1253883865 0.1253883829
kinetic energy (Ekin) = 0.00125522 Ry
temperature = 132.12193973 K
Ekin + Etot (const) = -14.44794854 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.53E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -14.44929461 Ry
estimated scf accuracy < 0.00000190 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -14.44929487 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3721 7.3721 7.4405
highest occupied level (ev): 7.4405
! total energy = -14.44929487 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00436733 0.00436727 0.00436723
atom 2 type 1 force = -0.00436733 -0.00436727 -0.00436723
Total force = 0.010698 Total SCF correction = 0.000025
Entering Dynamics: iteration = 83
time = 0.0803 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1251249648 -0.1251249591 -0.1251249554
Si 0.1251249648 0.1251249591 0.1251249554
kinetic energy (Ekin) = 0.00134579 Ry
temperature = 141.65523296 K
Ekin + Etot (const) = -14.44794909 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -14.44934121 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -14.44934147 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3876 7.3876 7.4095
highest occupied level (ev): 7.4095
! total energy = -14.44934148 Ry
estimated scf accuracy < 6.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00140472 0.00140466 0.00140462
atom 2 type 1 force = -0.00140472 -0.00140466 -0.00140462
Total force = 0.003441 Total SCF correction = 0.000025
Entering Dynamics: iteration = 84
time = 0.0813 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1248593815 -0.1248593756 -0.1248593718
Si 0.1248593815 0.1248593756 0.1248593718
kinetic energy (Ekin) = 0.00139202 Ry
temperature = 146.52188440 K
Ekin + Etot (const) = -14.44794946 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -14.44933976 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -14.44934003 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3782 7.4032 7.4032
highest occupied level (ev): 7.4032
! total energy = -14.44934004 Ry
estimated scf accuracy < 6.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00160374 -0.00160381 -0.00160385
atom 2 type 1 force = 0.00160374 0.00160381 0.00160385
Total force = 0.003928 Total SCF correction = 0.000025
Entering Dynamics: iteration = 85
time = 0.0822 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1245962597 -0.1245962539 -0.1245962501
Si 0.1245962597 0.1245962539 0.1245962501
kinetic energy (Ekin) = 0.00139041 Ry
temperature = 146.35261327 K
Ekin + Etot (const) = -14.44794962 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.64E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -14.44929004 Ry
estimated scf accuracy < 0.00000198 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -14.44929030 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3473 7.4187 7.4187
highest occupied level (ev): 7.4187
! total energy = -14.44929030 Ry
estimated scf accuracy < 5.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00460604 -0.00460610 -0.00460614
atom 2 type 1 force = 0.00460604 0.00460610 0.00460614
Total force = 0.011283 Total SCF correction = 0.000024
Entering Dynamics: iteration = 86
time = 0.0832 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1243402080 -0.1243402022 -0.1243401986
Si 0.1243402080 0.1243402022 0.1243401986
kinetic energy (Ekin) = 0.00134073 Ry
temperature = 141.12310590 K
Ekin + Etot (const) = -14.44794957 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -14.44919516 Ry
estimated scf accuracy < 0.00000187 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
total energy = -14.44919541 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3173 7.4338 7.4338
highest occupied level (ev): 7.4338
! total energy = -14.44919542 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00754872 -0.00754878 -0.00754882
atom 2 type 1 force = 0.00754872 0.00754878 0.00754882
Total force = 0.018491 Total SCF correction = 0.000023
Entering Dynamics: iteration = 87
time = 0.0842 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1240957432 -0.1240957375 -0.1240957341
Si 0.1240957432 0.1240957375 0.1240957341
kinetic energy (Ekin) = 0.00124610 Ry
temperature = 131.16254257 K
Ekin + Etot (const) = -14.44794932 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 2.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -14.44906149 Ry
estimated scf accuracy < 0.00000170 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
total energy = -14.44906172 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7618 7.2887 7.4483 7.4483
highest occupied level (ev): 7.4483
! total energy = -14.44906172 Ry
estimated scf accuracy < 5.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01037789 -0.01037795 -0.01037799
atom 2 type 1 force = 0.01037789 0.01037795 0.01037799
Total force = 0.025421 Total SCF correction = 0.000022
Entering Dynamics: iteration = 88
time = 0.0851 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1238672078 -0.1238672024 -0.1238671992
Si 0.1238672078 0.1238672024 0.1238671992
kinetic energy (Ekin) = 0.00111286 Ry
temperature = 117.13732577 K
Ekin + Etot (const) = -14.44794887 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -14.44889820 Ry
estimated scf accuracy < 0.00000148 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.0 secs
total energy = -14.44889840 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.2619 7.4618 7.4619
highest occupied level (ev): 7.4619
! total energy = -14.44889841 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01304030 -0.01304036 -0.01304040
atom 2 type 1 force = 0.01304030 0.01304036 0.01304040
Total force = 0.031942 Total SCF correction = 0.000020
Entering Dynamics: iteration = 89
time = 0.0861 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1236586885 -0.1236586835 -0.1236586806
Si 0.1236586885 0.1236586835 0.1236586806
kinetic energy (Ekin) = 0.00095014 Ry
temperature = 100.01006143 K
Ekin + Etot (const) = -14.44794827 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total energy = -14.44871669 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total energy = -14.44871686 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7624 7.2376 7.4742 7.4742
highest occupied level (ev): 7.4742
! total energy = -14.44871686 Ry
estimated scf accuracy < 3.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01548451 -0.01548457 -0.01548460
atom 2 type 1 force = 0.01548451 0.01548457 0.01548460
Total force = 0.037929 Total SCF correction = 0.000018
Entering Dynamics: iteration = 90
time = 0.0871 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1234739370 -0.1234739325 -0.1234739299
Si 0.1234739370 0.1234739325 0.1234739299
kinetic energy (Ekin) = 0.00076930 Ry
temperature = 80.97573570 K
Ekin + Etot (const) = -14.44794755 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total energy = -14.44852979 Ry
estimated scf accuracy < 0.00000096 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
total energy = -14.44852991 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.69E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.2161 7.4852 7.4852
highest occupied level (ev): 7.4852
! total energy = -14.44852992 Ry
estimated scf accuracy < 2.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01766217 -0.01766222 -0.01766225
atom 2 type 1 force = 0.01766217 0.01766222 0.01766225
Total force = 0.043263 Total SCF correction = 0.000016
Entering Dynamics: iteration = 91
time = 0.0880 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233162960 -0.1233162921 -0.1233162898
Si 0.1233162960 0.1233162921 0.1233162898
kinetic energy (Ekin) = 0.00058313 Ry
temperature = 61.37894719 K
Ekin + Etot (const) = -14.44794679 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 1.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -14.44835083 Ry
estimated scf accuracy < 0.00000070 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.77E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -14.44835092 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.08E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.1977 7.4946 7.4946
highest occupied level (ev): 7.4946
! total energy = -14.44835093 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01952926 -0.01952930 -0.01952933
atom 2 type 1 force = 0.01952926 0.01952930 0.01952933
Total force = 0.047837 Total SCF correction = 0.000014
Entering Dynamics: iteration = 92
time = 0.0890 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231886313 -0.1231886279 -0.1231886261
Si 0.1231886313 0.1231886279 0.1231886261
kinetic energy (Ekin) = 0.00040489 Ry
temperature = 42.61781936 K
Ekin + Etot (const) = -14.44794604 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 6.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
total energy = -14.44819270 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.74E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
total energy = -14.44819276 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.66E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.1829 7.5022 7.5022
highest occupied level (ev): 7.5022
! total energy = -14.44819276 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02104732 -0.02104735 -0.02104737
atom 2 type 1 force = 0.02104732 0.02104735 0.02104737
Total force = 0.051555 Total SCF correction = 0.000011
Entering Dynamics: iteration = 93
time = 0.0900 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230932730 -0.1230932703 -0.1230932690
Si 0.1230932730 0.1230932703 0.1230932690
kinetic energy (Ekin) = 0.00024741 Ry
temperature = 26.04163671 K
Ekin + Etot (const) = -14.44794535 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 3.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -14.44806685 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.20E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -14.44806688 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.64E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.1718 7.5078 7.5078
highest occupied level (ev): 7.5078
! total energy = -14.44806688 Ry
estimated scf accuracy < 7.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02218471 -0.02218474 -0.02218475
atom 2 type 1 force = 0.02218471 0.02218474 0.02218475
Total force = 0.054341 Total SCF correction = 0.000008
Entering Dynamics: iteration = 94
time = 0.0910 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230319670 -0.1230319650 -0.1230319641
Si 0.1230319670 0.1230319650 0.1230319641
kinetic energy (Ekin) = 0.00012208 Ry
temperature = 12.85010771 K
Ekin + Etot (const) = -14.44794480 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.72E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -14.44798244 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-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 ( 113 PWs) bands (ev):
-4.7638 7.1647 7.5115 7.5115
highest occupied level (ev): 7.5115
! total energy = -14.44798245 Ry
estimated scf accuracy < 8.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02292230 -0.02292232 -0.02292233
atom 2 type 1 force = 0.02292230 0.02292232 0.02292233
Total force = 0.056148 Total SCF correction = 0.000018
Entering Dynamics: iteration = 95
time = 0.0919 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230058454 -0.1230058441 -0.1230058437
Si 0.1230058454 0.1230058441 0.1230058437
kinetic energy (Ekin) = 0.00003802 Ry
temperature = 4.00182412 K
Ekin + Etot (const) = -14.44794443 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.07E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -14.44794564 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-10, 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 ( 113 PWs) bands (ev):
-4.7639 7.1617 7.5131 7.5131
highest occupied level (ev): 7.5131
! total energy = -14.44794564 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02323116 -0.02323117 -0.02323118
atom 2 type 1 force = 0.02323116 0.02323117 0.02323118
Total force = 0.056905 Total SCF correction = 0.000008
Entering Dynamics: iteration = 96
time = 0.0929 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230153823 -0.1230153818 -0.1230153819
Si 0.1230153823 0.1230153818 0.1230153819
kinetic energy (Ekin) = 0.00000137 Ry
temperature = 0.14398559 K
Ekin + Etot (const) = -14.44794427 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.26E-11, 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 ( 113 PWs) bands (ev):
-4.7639 7.1627 7.5125 7.5125
highest occupied level (ev): 7.5125
! total energy = -14.44795914 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02311252 -0.02311252 -0.02311252
atom 2 type 1 force = 0.02311252 0.02311252 0.02311252
Total force = 0.056614 Total SCF correction = 0.000018
Entering Dynamics: iteration = 97
time = 0.0939 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230603956 -0.1230603959 -0.1230603964
Si 0.1230603956 0.1230603959 0.1230603964
kinetic energy (Ekin) = 0.00001480 Ry
temperature = 1.55807184 K
Ekin + Etot (const) = -14.44794434 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.77E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -14.44802194 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.74E-10, 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 ( 113 PWs) bands (ev):
-4.7638 7.1681 7.5097 7.5097
highest occupied level (ev): 7.5097
! total energy = -14.44802195 Ry
estimated scf accuracy < 4.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02256943 -0.02256943 -0.02256942
atom 2 type 1 force = 0.02256943 0.02256943 0.02256942
Total force = 0.055284 Total SCF correction = 0.000014
Entering Dynamics: iteration = 98
time = 0.0948 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231400517 -0.1231400527 -0.1231400538
Si 0.1231400517 0.1231400527 0.1231400538
kinetic energy (Ekin) = 0.00007731 Ry
temperature = 8.13771149 K
Ekin + Etot (const) = -14.44794464 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total energy = -14.44812944 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total energy = -14.44812947 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1773 7.5050 7.5050
highest occupied level (ev): 7.5050
! total energy = -14.44812947 Ry
estimated scf accuracy < 5.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02162020 -0.02162019 -0.02162018
atom 2 type 1 force = 0.02162020 0.02162019 0.02162018
Total force = 0.052958 Total SCF correction = 0.000007
Entering Dynamics: iteration = 99
time = 0.0958 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232528935 -0.1232528953 -0.1232528968
Si 0.1232528935 0.1232528953 0.1232528968
kinetic energy (Ekin) = 0.00018432 Ry
temperature = 19.40132846 K
Ekin + Etot (const) = -14.44794515 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.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= 8.00 Ry beta= 0.70
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 = 5.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total energy = -14.44827381 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total energy = -14.44827386 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.1905 7.4983 7.4983
highest occupied level (ev): 7.4983
! total energy = -14.44827386 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02027422 -0.02027420 -0.02027418
atom 2 type 1 force = 0.02027422 0.02027420 0.02027418
Total force = 0.049661 Total SCF correction = 0.000010
Entering Dynamics: iteration = 100
time = 0.0968 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233968552 -0.1233968577 -0.1233968596
Si 0.1233968552 0.1233968577 0.1233968596
kinetic energy (Ekin) = 0.00032804 Ry
temperature = 34.52864050 K
Ekin + Etot (const) = -14.44794583 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
The maximum number of steps has been reached.
End of molecular dynamics calculation
diffusion coefficients :
atom 1 D = 0.00000000 cm^2/s
atom 2 D = 0.00000000 cm^2/s
< D > = 0.00000000 cm^2/s
Writing all to output data dir ./md_restart_verlet.save/
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.49s CPU 1.35s WALL ( 50 calls)
update_pot : 0.03s CPU 0.05s WALL ( 49 calls)
forces : 0.03s CPU 0.04s WALL ( 50 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.32s CPU 0.88s WALL ( 195 calls)
sum_band : 0.08s CPU 0.10s WALL ( 195 calls)
v_of_rho : 0.05s CPU 0.06s WALL ( 196 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 195 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 391 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 391 calls)
cegterg : 0.28s CPU 0.32s WALL ( 195 calls)
Called by *egterg:
cdiaghg : 0.03s CPU 0.03s WALL ( 428 calls)
h_psi : 0.22s CPU 0.26s WALL ( 527 calls)
g_psi : 0.00s CPU 0.00s WALL ( 331 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 527 calls)
vloc_psi : 0.20s CPU 0.23s WALL ( 527 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 527 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 727 calls)
fft : 0.04s CPU 0.04s WALL ( 736 calls)
ffts : 0.01s CPU 0.01s WALL ( 195 calls)
fftw : 0.21s CPU 0.25s WALL ( 4468 calls)
Parallel routines
PWSCF : 1.38s CPU 3.94s WALL
This run was terminated on: 9:29: 6 11May2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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