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Program PWSCF v.7.4 starts on 23Jan2025 at 17: 7:16
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 4 processors
MPI processes distributed on 1 nodes
4067 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
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 7 216 216 27
Max 31 31 8 218 218 29
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/pietro/repositories/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 > 0.21 MB
Estimated total dynamical RAM > 0.82 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 = -14.43391061 Ry
estimated scf accuracy < 0.32263041 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 = -14.44700550 Ry
estimated scf accuracy < 0.01147401 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 = -14.44806360 Ry
estimated scf accuracy < 0.00019517 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 0.0 secs
total energy = -14.44807887 Ry
estimated scf accuracy < 0.00000231 Ry
iteration # 5 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-08, avg # of iterations = 5.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44808013 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 6 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44808018 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 7 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 5.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44808022 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 8 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.69E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1730 7.5073 7.5073
highest occupied level (ev): 7.5073
! total energy = -14.44808022 Ry
estimated scf accuracy < 7.1E-09 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02206367 -0.02206246 -0.02206243
atom 2 type 1 force = 0.02206367 0.02206246 0.02206243
Total force = 0.054043 Total SCF correction = 0.000010
Entering Dynamics: iteration = 51
time = 0.0493 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232035922 -0.1232035920 -0.1232035933
Si 0.1232035922 0.1232035920 0.1232035933
kinetic energy (Ekin) = 0.00013876 Ry
temperature = 14.60583560 K
Ekin + Etot (const) = -14.44794146 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
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-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.08E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44821187 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.60E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 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 = 2.94E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 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 < 8.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02086150 -0.02086154 -0.02086258
atom 2 type 1 force = 0.02086150 0.02086154 0.02086258
Total force = 0.051101 Total SCF correction = 0.000009
Entering Dynamics: iteration = 52
time = 0.0503 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233360582 -0.1233360568 -0.1233360603
Si 0.1233360582 0.1233360568 0.1233360603
kinetic energy (Ekin) = 0.00026983 Ry
temperature = 28.40206947 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 7.08E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 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 = 6.20E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44837435 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 0.1 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 = -0.01928545 -0.01928542 -0.01928544
atom 2 type 1 force = 0.01928545 0.01928542 0.01928544
Total force = 0.047239 Total SCF correction = 0.000011
Entering Dynamics: iteration = 53
time = 0.0513 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1234981262 -0.1234981237 -0.1234981293
Si 0.1234981262 0.1234981237 0.1234981293
kinetic energy (Ekin) = 0.00043151 Ry
temperature = 45.41967190 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 1.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 = -0.01736521 -0.01736523 -0.01736518
atom 2 type 1 force = 0.01736521 0.01736523 0.01736518
Total force = 0.042536 Total SCF correction = 0.000014
Entering Dynamics: iteration = 54
time = 0.0522 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1236868488 -0.1236868452 -0.1236868529
Si 0.1236868488 0.1236868452 0.1236868529
kinetic energy (Ekin) = 0.00061209 Ry
temperature = 64.42718562 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 1.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44874306 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 0.1 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 0.1 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 -0.01514074 -0.01514066
atom 2 type 1 force = 0.01514070 0.01514074 0.01514066
Total force = 0.037087 Total SCF correction = 0.000017
Entering Dynamics: iteration = 55
time = 0.0532 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1238988116 -0.1238988069 -0.1238988166
Si 0.1238988116 0.1238988069 0.1238988166
kinetic energy (Ekin) = 0.00079859 Ry
temperature = 84.05820836 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 1.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 -0.01265680 -0.01265670
atom 2 type 1 force = 0.01265675 0.01265680 0.01265670
Total force = 0.031003 Total SCF correction = 0.000019
Entering Dynamics: iteration = 56
time = 0.0542 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1241302017 -0.1241301961 -0.1241302075
Si 0.1241302017 0.1241301961 0.1241302075
kinetic energy (Ekin) = 0.00097772 Ry
temperature = 102.91347078 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 2.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 -0.00996242 -0.00996229
atom 2 type 1 force = 0.00996236 0.00996242 0.00996229
Total force = 0.024403 Total SCF correction = 0.000021
Entering Dynamics: iteration = 57
time = 0.0552 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1243768835 -0.1243768770 -0.1243768900
Si 0.1243768835 0.1243768770 0.1243768900
kinetic energy (Ekin) = 0.00113685 Ry
temperature = 119.66293117 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 2.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 -0.00710947 -0.00710933
atom 2 type 1 force = 0.00710940 0.00710947 0.00710933
Total force = 0.017414 Total SCF correction = 0.000022
Entering Dynamics: iteration = 58
time = 0.0561 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1246344778 -0.1246344705 -0.1246344849
Si 0.1246344778 0.1246344705 0.1246344849
kinetic energy (Ekin) = 0.00126489 Ry
temperature = 133.14042348 K
Ekin + Etot (const) = -14.44794695 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 2.53E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 -0.00415147 -0.00415131
atom 2 type 1 force = 0.00415139 0.00415147 0.00415131
Total force = 0.010169 Total SCF correction = 0.000024
Entering Dynamics: iteration = 59
time = 0.0571 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1248984443 -0.1248984364 -0.1248984519
Si 0.1248984443 0.1248984364 0.1248984519
kinetic energy (Ekin) = 0.00135309 Ry
temperature = 142.42394638 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 2.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 = -0.00114229 -0.00114238 -0.00114221
atom 2 type 1 force = 0.00114229 0.00114238 0.00114221
Total force = 0.002798 Total SCF correction = 0.000025
Entering Dynamics: iteration = 60
time = 0.0581 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1251641641 -0.1251641557 -0.1251641721
Si 0.1251641641 0.1251641557 0.1251641721
kinetic energy (Ekin) = 0.00139558 Ry
temperature = 146.89622313 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 = 2.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 0.00186446 0.00186464
atom 2 type 1 force = -0.00186455 -0.00186446 -0.00186464
Total force = 0.004567 Total SCF correction = 0.000025
Entering Dynamics: iteration = 61
time = 0.0590 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1254270219 -0.1254270132 -0.1254270301
Si 0.1254270219 0.1254270132 0.1254270301
kinetic energy (Ekin) = 0.00138974 Ry
temperature = 146.28196605 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 0.1 secs
total energy = -14.44928377 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 0.1 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 0.1 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 = -14.44928404 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 0.00481728 0.00481747
atom 2 type 1 force = -0.00481738 -0.00481728 -0.00481747
Total force = 0.011800 Total SCF correction = 0.000025
Entering Dynamics: iteration = 62
time = 0.0600 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1256824854 -0.1256824764 -0.1256824936
Si 0.1256824854 0.1256824764 0.1256824936
kinetic energy (Ekin) = 0.00133633 Ry
temperature = 140.66020887 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/ :
XML data file
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 0.2 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 = -14.44918675 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 0.00766671 0.00766691
atom 2 type 1 force = -0.00766681 -0.00766671 -0.00766691
Total force = 0.018780 Total SCF correction = 0.000025
Entering Dynamics: iteration = 63
time = 0.0610 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1259261807 -0.1259261717 -0.1259261888
Si 0.1259261807 0.1259261717 0.1259261888
kinetic energy (Ekin) = 0.00123935 Ry
temperature = 130.45194876 K
Ekin + Etot (const) = -14.44794740 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
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 = 2.28E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 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 0.2 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 0.2 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 = -14.44905264 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 0.01036645 0.01036665
atom 2 type 1 force = -0.01036655 -0.01036645 -0.01036665
Total force = 0.025393 Total SCF correction = 0.000024
Entering Dynamics: iteration = 64
time = 0.0619 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1261539639 -0.1261539550 -0.1261539719
Si 0.1261539639 0.1261539550 0.1261539719
kinetic energy (Ekin) = 0.00110571 Ry
temperature = 116.38502357 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/ :
XML data file
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 = 2.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 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 0.2 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 0.2 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 = -14.44889106 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 0.01287383 0.01287402
atom 2 type 1 force = -0.01287393 -0.01287383 -0.01287402
Total force = 0.031535 Total SCF correction = 0.000023
Entering Dynamics: iteration = 65
time = 0.0629 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1263619864 -0.1263619778 -0.1263619940
Si 0.1263619864 0.1263619778 0.1263619940
kinetic energy (Ekin) = 0.00094472 Ry
temperature = 99.43954143 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/ :
XML data file
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 = 1.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44871293 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 0.2 secs
total energy = -14.44871310 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 0.2 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 = 0.01515034 0.01515024 0.01515042
atom 2 type 1 force = -0.01515034 -0.01515024 -0.01515042
Total force = 0.037111 Total SCF correction = 0.000021
Entering Dynamics: iteration = 66
time = 0.0639 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1265467540 -0.1265467458 -0.1265467611
Si 0.1265467540 0.1265467458 0.1265467611
kinetic energy (Ekin) = 0.00076743 Ry
temperature = 80.77822136 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/ :
XML data file
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 = 1.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 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 0.2 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 0.2 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 = -14.44853084 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 0.01716147 0.01716164
atom 2 type 1 force = -0.01716156 -0.01716147 -0.01716164
Total force = 0.042037 Total SCF correction = 0.000019
Entering Dynamics: iteration = 67
time = 0.0648 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1267051796 -0.1267051720 -0.1267051861
Si 0.1267051796 0.1267051720 0.1267051861
kinetic energy (Ekin) = 0.00058586 Ry
temperature = 61.66667663 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/ :
XML data file
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 = 1.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44835642 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 0.2 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 0.2 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 = -14.44835652 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 0.01887795 0.01887811
atom 2 type 1 force = -0.01887804 -0.01887795 -0.01887811
Total force = 0.046242 Total SCF correction = 0.000016
Entering Dynamics: iteration = 68
time = 0.0658 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1268346285 -0.1268346216 -0.1268346342
Si 0.1268346285 0.1268346216 0.1268346342
kinetic energy (Ekin) = 0.00041221 Ry
temperature = 43.38898733 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/ :
XML data file
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 = 6.86E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 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 0.2 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 0.2 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 = -14.44820177 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 = 0.02027502 0.02027494 0.02027508
atom 2 type 1 force = -0.02027502 -0.02027494 -0.02027508
Total force = 0.049663 Total SCF correction = 0.000013
Entering Dynamics: iteration = 69
time = 0.0668 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269329563 -0.1269329503 -0.1269329612
Si 0.1269329563 0.1269329503 0.1269329612
kinetic energy (Ekin) = 0.00025807 Ry
temperature = 27.16389645 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/ :
XML data file
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 = 3.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 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 0.2 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 0.2 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 0.02133287 0.02133300
atom 2 type 1 force = -0.02133294 -0.02133287 -0.02133300
Total force = 0.052255 Total SCF correction = 0.000010
Entering Dynamics: iteration = 70
time = 0.0677 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269985394 -0.1269985342 -0.1269985433
Si 0.1269985394 0.1269985342 0.1269985433
kinetic energy (Ekin) = 0.00013364 Ry
temperature = 14.06659739 K
Ekin + Etot (const) = -14.44794321 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
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 = 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 0.2 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 0.2 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 0.02204198 0.02204209
atom 2 type 1 force = -0.02204204 -0.02204198 -0.02204209
Total force = 0.053992 Total SCF correction = 0.000016
Entering Dynamics: iteration = 71
time = 0.0687 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270302891 -0.1270302850 -0.1270302921
Si 0.1270302891 0.1270302850 0.1270302921
kinetic energy (Ekin) = 0.00004712 Ry
temperature = 4.96011588 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/ :
XML data file
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 = 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 0.2 secs
total energy = -14.44794693 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 0.2 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 0.02237861 0.02237869
atom 2 type 1 force = -0.02237866 -0.02237861 -0.02237869
Total force = 0.054816 Total SCF correction = 0.000009
Entering Dynamics: iteration = 72
time = 0.0697 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270276889 -0.1270276859 -0.1270276908
Si 0.1270276889 0.1270276859 0.1270276908
kinetic energy (Ekin) = 0.00000423 Ry
temperature = 0.44487508 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/ :
XML data file
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 = 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 0.3 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 0.02234681 0.02234686
atom 2 type 1 force = -0.02234684 -0.02234681 -0.02234686
Total force = 0.054738 Total SCF correction = 0.000007
Entering Dynamics: iteration = 73
time = 0.0706 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269907876 -0.1269907857 -0.1269907884
Si 0.1269907876 0.1269907857 0.1269907884
kinetic energy (Ekin) = 0.00000776 Ry
temperature = 0.81695906 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/ :
XML data file
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 = 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 0.3 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 0.3 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 0.02194617 0.02194620
atom 2 type 1 force = -0.02194619 -0.02194617 -0.02194620
Total force = 0.053757 Total SCF correction = 0.000009
Entering Dynamics: iteration = 74
time = 0.0716 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269202001 -0.1269201995 -0.1269201999
Si 0.1269202001 0.1269201995 0.1269201999
kinetic energy (Ekin) = 0.00005747 Ry
temperature = 6.04921967 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/ :
XML data file
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 = 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 0.3 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 0.3 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 0.3 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 0.02118962
atom 2 type 1 force = -0.02118962 -0.02118961 -0.02118962
Total force = 0.051904 Total SCF correction = 0.000007
Entering Dynamics: iteration = 75
time = 0.0726 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1268170878 -0.1268170883 -0.1268170864
Si 0.1268170878 0.1268170883 0.1268170864
kinetic energy (Ekin) = 0.00015008 Ry
temperature = 15.79689367 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/ :
XML data file
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 = 4.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 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 0.3 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 0.3 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 0.02007767 0.02007765
atom 2 type 1 force = -0.02007767 -0.02007767 -0.02007765
Total force = 0.049180 Total SCF correction = 0.000011
Entering Dynamics: iteration = 76
time = 0.0735 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1266831574 -0.1266831591 -0.1266831550
Si 0.1266831574 0.1266831591 0.1266831550
kinetic energy (Ekin) = 0.00027949 Ry
temperature = 29.41889683 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/ :
XML data file
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 = 7.36E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 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 0.3 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 0.3 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 = 0.01862979 0.01862981 0.01862976
atom 2 type 1 force = -0.01862979 -0.01862981 -0.01862976
Total force = 0.045633 Total SCF correction = 0.000014
Entering Dynamics: iteration = 77
time = 0.0745 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1265206313 -0.1265206342 -0.1265206279
Si 0.1265206313 0.1265206342 0.1265206279
kinetic energy (Ekin) = 0.00043716 Ry
temperature = 46.01452916 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/ :
XML data file
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 = 1.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 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 0.3 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 0.3 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 = -14.44855798 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 = 0.01686589 0.01686592 0.01686585
atom 2 type 1 force = -0.01686589 -0.01686592 -0.01686585
Total force = 0.041313 Total SCF correction = 0.000017
Entering Dynamics: iteration = 78
time = 0.0755 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1263322171 -0.1263322211 -0.1263322126
Si 0.1263322171 0.1263322211 0.1263322126
kinetic energy (Ekin) = 0.00061261 Ry
temperature = 64.48217146 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/ :
XML data file
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 = 1.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 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 0.3 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 0.3 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 = 0.01481179 0.01481184 0.01481174
atom 2 type 1 force = -0.01481179 -0.01481184 -0.01481174
Total force = 0.036281 Total SCF correction = 0.000019
Entering Dynamics: iteration = 79
time = 0.0764 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1261210676 -0.1261210726 -0.1261210623
Si 0.1261210676 0.1261210726 0.1261210623
kinetic energy (Ekin) = 0.00079412 Ry
temperature = 83.58826332 K
Ekin + Etot (const) = -14.44794622 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
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 = 1.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 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 0.3 secs
total energy = -14.44891654 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 0.3 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 = 0.01249782 0.01249788 0.01249776
atom 2 type 1 force = -0.01249782 -0.01249788 -0.01249776
Total force = 0.030613 Total SCF correction = 0.000021
Entering Dynamics: iteration = 80
time = 0.0774 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1258907346 -0.1258907406 -0.1258907285
Si 0.1258907346 0.1258907406 0.1258907285
kinetic energy (Ekin) = 0.00096949 Ry
temperature = 102.04695138 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/ :
XML data file
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 = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 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 0.4 secs
total energy = -14.44907463 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 0.4 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 = 0.00995891 0.00995898 0.00995884
atom 2 type 1 force = -0.00995891 -0.00995898 -0.00995884
Total force = 0.024394 Total SCF correction = 0.000023
Entering Dynamics: iteration = 81
time = 0.0784 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1256451153 -0.1256451221 -0.1256451085
Si 0.1256451153 0.1256451221 0.1256451085
kinetic energy (Ekin) = 0.00112679 Ry
temperature = 118.60416209 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/ :
XML data file
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 = 2.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44920351 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 0.4 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 0.4 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 0.00723440 0.00723425
atom 2 type 1 force = -0.00723433 -0.00723440 -0.00723425
Total force = 0.017720 Total SCF correction = 0.000024
Entering Dynamics: iteration = 82
time = 0.0793 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1253883917 -0.1253883993 -0.1253883844
Si 0.1253883917 0.1253883993 0.1253883844
kinetic energy (Ekin) = 0.00125521 Ry
temperature = 132.12155783 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/ :
XML data file
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 = 2.53E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 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 0.4 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 0.4 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 0.00436742 0.00436725
atom 2 type 1 force = -0.00436733 -0.00436742 -0.00436725
Total force = 0.010698 Total SCF correction = 0.000025
Entering Dynamics: iteration = 83
time = 0.0803 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1251249645 -0.1251249727 -0.1251249568
Si 0.1251249645 0.1251249727 0.1251249568
kinetic energy (Ekin) = 0.00134578 Ry
temperature = 141.65492133 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/ :
XML data file
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 = 2.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 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 0.4 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 0.4 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 0.00140481 0.00140463
atom 2 type 1 force = -0.00140472 -0.00140481 -0.00140463
Total force = 0.003441 Total SCF correction = 0.000025
Entering Dynamics: iteration = 84
time = 0.0813 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1248593812 -0.1248593898 -0.1248593731
Si 0.1248593812 0.1248593898 0.1248593731
kinetic energy (Ekin) = 0.00139202 Ry
temperature = 146.52165875 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/ :
XML data file
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 = 2.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 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 0.4 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 0.4 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 -0.00160365 -0.00160384
atom 2 type 1 force = 0.00160374 0.00160365 0.00160384
Total force = 0.003928 Total SCF correction = 0.000025
Entering Dynamics: iteration = 85
time = 0.0822 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1245962595 -0.1245962684 -0.1245962513
Si 0.1245962595 0.1245962684 0.1245962513
kinetic energy (Ekin) = 0.00139041 Ry
temperature = 146.35248356 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/ :
XML data file
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 = 2.64E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 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 0.4 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 0.4 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 = -14.44929031 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 -0.00460594 -0.00460613
atom 2 type 1 force = 0.00460604 0.00460594 0.00460613
Total force = 0.011282 Total SCF correction = 0.000024
Entering Dynamics: iteration = 86
time = 0.0832 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1243402078 -0.1243402169 -0.1243401995
Si 0.1243402078 0.1243402169 0.1243401995
kinetic energy (Ekin) = 0.00134073 Ry
temperature = 141.12307553 K
Ekin + Etot (const) = -14.44794958 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
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 = 2.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44919517 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 0.4 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 0.4 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 -0.00754862 -0.00754881
atom 2 type 1 force = 0.00754872 0.00754862 0.00754881
Total force = 0.018491 Total SCF correction = 0.000023
Entering Dynamics: iteration = 87
time = 0.0842 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1240957430 -0.1240957520 -0.1240957348
Si 0.1240957430 0.1240957520 0.1240957348
kinetic energy (Ekin) = 0.00124610 Ry
temperature = 131.16260800 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/ :
XML data file
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 = 2.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44906150 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 0.4 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 0.4 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 = -14.44906173 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 -0.01037779 -0.01037798
atom 2 type 1 force = 0.01037789 0.01037779 0.01037798
Total force = 0.025421 Total SCF correction = 0.000022
Entering Dynamics: iteration = 88
time = 0.0851 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1238672076 -0.1238672165 -0.1238671997
Si 0.1238672076 0.1238672165 0.1238671997
kinetic energy (Ekin) = 0.00111286 Ry
temperature = 117.13747663 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/ :
XML data file
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 = 1.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44889821 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 0.5 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 0.5 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 -0.01304020 -0.01304039
atom 2 type 1 force = 0.01304030 0.01304020 0.01304039
Total force = 0.031942 Total SCF correction = 0.000020
Entering Dynamics: iteration = 89
time = 0.0861 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1236586884 -0.1236586969 -0.1236586809
Si 0.1236586884 0.1236586969 0.1236586809
kinetic energy (Ekin) = 0.00095014 Ry
temperature = 100.01028112 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/ :
XML data file
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 = 1.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44871670 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 0.5 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 0.5 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 -0.01548442 -0.01548459
atom 2 type 1 force = 0.01548451 0.01548442 0.01548459
Total force = 0.037929 Total SCF correction = 0.000018
Entering Dynamics: iteration = 90
time = 0.0871 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1234739369 -0.1234739450 -0.1234739300
Si 0.1234739369 0.1234739450 0.1234739300
kinetic energy (Ekin) = 0.00076931 Ry
temperature = 80.97600254 K
Ekin + Etot (const) = -14.44794756 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
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 = 1.38E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 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 0.5 secs
total energy = -14.44852992 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 0.5 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 -0.01766208 -0.01766225
atom 2 type 1 force = 0.01766217 0.01766208 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 -0.1233163035 -0.1233162897
Si 0.1233162960 0.1233163035 0.1233162897
kinetic energy (Ekin) = 0.00058313 Ry
temperature = 61.37923585 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/ :
XML data file
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 = 1.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 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 0.5 secs
total energy = -14.44835093 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 0.5 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 -0.01952917 -0.01952933
atom 2 type 1 force = 0.01952926 0.01952917 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 -0.1231886380 -0.1231886257
Si 0.1231886313 0.1231886380 0.1231886257
kinetic energy (Ekin) = 0.00040489 Ry
temperature = 42.61810269 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/ :
XML data file
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 = 6.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 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 0.5 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 0.5 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 = -14.44819277 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 -0.02104724 -0.02104738
atom 2 type 1 force = 0.02104732 0.02104724 0.02104738
Total force = 0.051555 Total SCF correction = 0.000011
Entering Dynamics: iteration = 93
time = 0.0900 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230932730 -0.1230932789 -0.1230932683
Si 0.1230932730 0.1230932789 0.1230932683
kinetic energy (Ekin) = 0.00024741 Ry
temperature = 26.04188774 K
Ekin + Etot (const) = -14.44794536 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./md_restart_verlet.save/ :
XML data file
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 = 3.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 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 0.5 secs
total energy = -14.44806689 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 0.5 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 = -14.44806689 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 -0.02218464 -0.02218476
atom 2 type 1 force = 0.02218471 0.02218464 0.02218476
Total force = 0.054341 Total SCF correction = 0.000008
Entering Dynamics: iteration = 94
time = 0.0910 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230319670 -0.1230319720 -0.1230319632
Si 0.1230319670 0.1230319720 0.1230319632
kinetic energy (Ekin) = 0.00012208 Ry
temperature = 12.85030163 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/ :
XML data file
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 = 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 0.5 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 0.5 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 -0.02292225 -0.02292234
atom 2 type 1 force = 0.02292230 0.02292225 0.02292234
Total force = 0.056148 Total SCF correction = 0.000018
Entering Dynamics: iteration = 95
time = 0.0919 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230058454 -0.1230058494 -0.1230058426
Si 0.1230058454 0.1230058494 0.1230058426
kinetic energy (Ekin) = 0.00003802 Ry
temperature = 4.00194019 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/ :
XML data file
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 = 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 0.6 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 0.6 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 -0.02323112 -0.02323119
atom 2 type 1 force = 0.02323116 0.02323112 0.02323119
Total force = 0.056904 Total SCF correction = 0.000008
Entering Dynamics: iteration = 96
time = 0.0929 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230153823 -0.1230153852 -0.1230153806
Si 0.1230153823 0.1230153852 0.1230153806
kinetic energy (Ekin) = 0.00000137 Ry
temperature = 0.14400869 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/ :
XML data file
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 = 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 0.6 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 -0.02311248 -0.02311253
atom 2 type 1 force = 0.02311252 0.02311248 0.02311253
Total force = 0.056614 Total SCF correction = 0.000018
Entering Dynamics: iteration = 97
time = 0.0939 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230603956 -0.1230603974 -0.1230603949
Si 0.1230603956 0.1230603974 0.1230603949
kinetic energy (Ekin) = 0.00001480 Ry
temperature = 1.55799369 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/ :
XML data file
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 = 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 0.6 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 0.6 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 -0.02256941 -0.02256944
atom 2 type 1 force = 0.02256943 0.02256941 0.02256944
Total force = 0.055284 Total SCF correction = 0.000014
Entering Dynamics: iteration = 98
time = 0.0948 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231400517 -0.1231400523 -0.1231400521
Si 0.1231400517 0.1231400523 0.1231400521
kinetic energy (Ekin) = 0.00007731 Ry
temperature = 8.13753123 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/ :
XML data file
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 = 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 0.6 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 0.6 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 0.6 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 -0.02162020 -0.02162020
atom 2 type 1 force = 0.02162020 0.02162020 0.02162020
Total force = 0.052958 Total SCF correction = 0.000007
Entering Dynamics: iteration = 99
time = 0.0958 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232528936 -0.1232528930 -0.1232528950
Si 0.1232528936 0.1232528930 0.1232528950
kinetic energy (Ekin) = 0.00018432 Ry
temperature = 19.40105264 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/ :
XML data file
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 = 5.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 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 0.6 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 0.6 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 -0.02027423 -0.02027420
atom 2 type 1 force = 0.02027422 0.02027423 0.02027420
Total force = 0.049661 Total SCF correction = 0.000010
Entering Dynamics: iteration = 100
time = 0.0968 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233968552 -0.1233968534 -0.1233968577
Si 0.1233968552 0.1233968534 0.1233968577
kinetic energy (Ekin) = 0.00032803 Ry
temperature = 34.52828259 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/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.12s CPU 0.16s WALL ( 50 calls)
update_pot : 0.01s CPU 0.01s WALL ( 49 calls)
forces : 0.01s CPU 0.01s 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 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.08s CPU 0.10s WALL ( 194 calls)
sum_band : 0.01s CPU 0.02s WALL ( 194 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 195 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 194 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 439 calls)
cegterg : 0.06s CPU 0.07s WALL ( 194 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 422 calls)
h_psi : 0.04s CPU 0.05s WALL ( 521 calls)
g_psi : 0.00s CPU 0.00s WALL ( 326 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 521 calls)
vloc_psi : 0.03s CPU 0.04s WALL ( 521 calls)
0.00s GPU ( 521 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 521 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 721 calls)
fft : 0.02s CPU 0.02s WALL ( 733 calls)
ffts : 0.00s CPU 0.00s WALL ( 194 calls)
fftw : 0.03s CPU 0.04s WALL ( 4424 calls)
Parallel routines
PWSCF : 0.56s CPU 0.62s WALL
This run was terminated on: 17: 7:16 23Jan2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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