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Program PWSCF v.7.4 starts on 23Jan2025 at 18: 4: 4
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
4406 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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
File ./pwscf.md deleted, as requested
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
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
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-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.43348143 Ry
estimated scf accuracy < 0.31819504 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.98E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44674926 Ry
estimated scf accuracy < 0.01173919 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44791989 Ry
estimated scf accuracy < 0.00025506 Ry
iteration # 4 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.19E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793381 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 5 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 8.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793747 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 6 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793715 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 7 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793729 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 8 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-10, avg # of iterations = 7.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793734 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 9 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793731 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 10 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793733 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.76E-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):
-4.7639 7.1610 7.5134 7.5134
highest occupied level (ev): 7.5134
! total energy = -14.44793733 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02329809 -0.02329806 -0.02329824
atom 2 type 1 force = 0.02329809 0.02329806 0.02329824
Total force = 0.057069 Total SCF correction = 0.000006
Molecular Dynamics Calculation
mass Si = 28.09
Time step = 20.00 a.u., 0.9676 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0010 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230178806 -0.1230178806 -0.1230178807
Si 0.1230178806 0.1230178806 0.1230178807
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -14.44793733 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
File ./pwscf.msd.dat deleted, as requested
Writing config-only to output data dir ./pwscf.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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.52E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44796266 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-10, avg # of iterations = 2.0
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):
-4.7639 7.1631 7.5123 7.5123
highest occupied level (ev): 7.5123
! total energy = -14.44796266 Ry
estimated scf accuracy < 7.8E-10 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02308122 -0.02308119 -0.02308050
atom 2 type 1 force = 0.02308122 0.02308119 0.02308050
Total force = 0.056537 Total SCF correction = 0.000005
Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230711896 -0.1230711895 -0.1230711887
Si 0.1230711896 0.1230711895 0.1230711887
kinetic energy (Ekin) = 0.00002521 Ry
temperature = 2.65339779 K
Ekin + Etot (const) = -14.44793746 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
first order charge density extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.40E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44803678 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.27E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.1694 7.5091 7.5091
highest occupied level (ev): 7.5091
! total energy = -14.44803679 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 = -0.02244015 -0.02244010 -0.02243984
atom 2 type 1 force = 0.02244015 0.02244010 0.02243984
Total force = 0.054967 Total SCF correction = 0.000008
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231589429 -0.1231589427 -0.1231589406
Si 0.1231589429 0.1231589427 0.1231589406
kinetic energy (Ekin) = 0.00009898 Ry
temperature = 10.41812844 K
Ekin + Etot (const) = -14.44793781 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.98E-10, avg # of iterations = 4.0
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):
-4.7635 7.1795 7.5039 7.5039
highest occupied level (ev): 7.5039
! total energy = -14.44815428 Ry
estimated scf accuracy < 8.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02139658 -0.02139653 -0.02139661
atom 2 type 1 force = 0.02139658 0.02139653 0.02139661
Total force = 0.052411 Total SCF correction = 0.000007
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232795388 -0.1232795383 -0.1232795350
Si 0.1232795388 0.1232795383 0.1232795350
kinetic energy (Ekin) = 0.00021592 Ry
temperature = 22.72753639 K
Ekin + Etot (const) = -14.44793836 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 4.47E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44830659 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.66E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7632 7.1935 7.4967 7.4967
highest occupied level (ev): 7.4967
! total energy = -14.44830660 Ry
estimated scf accuracy < 6.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01996139 -0.01996124 -0.01996121
atom 2 type 1 force = 0.01996139 0.01996124 0.01996121
Total force = 0.048895 Total SCF correction = 0.000005
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1234307742 -0.1234307733 -0.1234307687
Si 0.1234307742 0.1234307733 0.1234307687
kinetic energy (Ekin) = 0.00036755 Ry
temperature = 38.68727995 K
Ekin + Etot (const) = -14.44793905 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.67E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44848269 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.81E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44848270 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.72E-10, avg # of iterations = 2.0
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):
-4.7629 7.2112 7.4877 7.4877
highest occupied level (ev): 7.4877
! total energy = -14.44848270 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01816717 -0.01816715 -0.01816715
atom 2 type 1 force = 0.01816717 0.01816715 0.01816715
Total force = 0.044500 Total SCF correction = 0.000002
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1236098952 -0.1236098938 -0.1236098880
Si 0.1236098952 0.1236098938 0.1236098880
kinetic energy (Ekin) = 0.00054285 Ry
temperature = 57.13932437 K
Ekin + Etot (const) = -14.44793985 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.67E-10, avg # of iterations = 4.0
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):
-4.7625 7.2320 7.4771 7.4771
highest occupied level (ev): 7.4771
! total energy = -14.44866987 Ry
estimated scf accuracy < 7.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01605097 -0.01605166 -0.01605312
atom 2 type 1 force = 0.01605097 0.01605166 0.01605312
Total force = 0.039319 Total SCF correction = 0.000008
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1238136535 -0.1238136527 -0.1238136479
Si 0.1238136535 0.1238136527 0.1238136479
kinetic energy (Ekin) = 0.00072919 Ry
temperature = 76.75332111 K
Ekin + Etot (const) = -14.44794068 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 7.95E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44885471 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44885475 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.72E-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):
-4.7622 7.2558 7.4650 7.4650
highest occupied level (ev): 7.4650
! total energy = -14.44885475 Ry
estimated scf accuracy < 8.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01365945 -0.01365969 -0.01365981
atom 2 type 1 force = 0.01365945 0.01365969 0.01365981
Total force = 0.033459 Total SCF correction = 0.000002
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1240383784 -0.1240383785 -0.1240383748
Si 0.1240383784 0.1240383785 0.1240383748
kinetic energy (Ekin) = 0.00091325 Ry
temperature = 96.12677462 K
Ekin + Etot (const) = -14.44794150 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 7.10E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44902421 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.81E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44902422 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-10, avg # of iterations = 2.0
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):
-4.7618 7.2821 7.4516 7.4516
highest occupied level (ev): 7.4516
! total energy = -14.44902422 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01103654 -0.01103665 -0.01103663
atom 2 type 1 force = 0.01103654 0.01103665 0.01103663
Total force = 0.027034 Total SCF correction = 0.000001
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1242800436 -0.1242800449 -0.1242800424
Si 0.1242800436 0.1242800449 0.1242800424
kinetic energy (Ekin) = 0.00108198 Ry
temperature = 113.88747737 K
Ekin + Etot (const) = -14.44794224 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.04E-10, avg # of iterations = 4.0
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):
-4.7616 7.3103 7.4373 7.4373
highest occupied level (ev): 7.4373
! total energy = -14.44916643 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00823492 -0.00823499 -0.00823505
atom 2 type 1 force = 0.00823492 0.00823499 0.00823505
Total force = 0.020172 Total SCF correction = 0.000004
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1245343491 -0.1245343515 -0.1245343502
Si 0.1245343491 0.1245343515 0.1245343502
kinetic energy (Ekin) = 0.00122358 Ry
temperature = 128.79217381 K
Ekin + Etot (const) = -14.44794285 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.32E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44927158 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-10, avg # of iterations = 4.0
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):
-4.7614 7.3402 7.4223 7.4223
highest occupied level (ev): 7.4223
! total energy = -14.44927158 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00530685 -0.00530684 -0.00530684
atom 2 type 1 force = 0.00530685 0.00530684 0.00530684
Total force = 0.012999 Total SCF correction = 0.000003
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1247968002 -0.1247968038 -0.1247968038
Si 0.1247968002 0.1247968038 0.1247968038
kinetic energy (Ekin) = 0.00132829 Ry
temperature = 139.81359187 K
Ekin + Etot (const) = -14.44794329 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.18E-10, avg # of iterations = 4.0
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 7.3710 7.4068 7.4068
highest occupied level (ev): 7.4068
! total energy = -14.44933258 Ry
estimated scf accuracy < 7.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00230625 -0.00230683 -0.00230663
atom 2 type 1 force = 0.00230625 0.00230683 0.00230663
Total force = 0.005650 Total SCF correction = 0.000009
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1250627913 -0.1250627970 -0.1250627978
Si 0.1250627913 0.1250627970 0.1250627978
kinetic energy (Ekin) = 0.00138905 Ry
temperature = 146.20867289 K
Ekin + Etot (const) = -14.44794353 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 8.79E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44934548 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44934551 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.53E-10, avg # of iterations = 2.0
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 7.3912 7.3912 7.4023
highest occupied level (ev): 7.4023
! total energy = -14.44934551 Ry
estimated scf accuracy < 4.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00071077 0.00071114 0.00071112
atom 2 type 1 force = -0.00071077 -0.00071114 -0.00071112
Total force = 0.001742 Total SCF correction = 0.000003
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1253276914 -0.1253276987 -0.1253277004
Si 0.1253276914 0.1253276987 0.1253277004
kinetic energy (Ekin) = 0.00140195 Ry
temperature = 147.56702970 K
Ekin + Etot (const) = -14.44794356 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.67E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44930983 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3756 7.3756 7.4335
highest occupied level (ev): 7.4335
! total energy = -14.44930983 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 = 0.00369384 0.00369400 0.00369405
atom 2 type 1 force = -0.00369384 -0.00369400 -0.00369405
Total force = 0.009048 Total SCF correction = 0.000005
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1255869217 -0.1255869302 -0.1255869328
Si 0.1255869217 0.1255869302 0.1255869328
kinetic energy (Ekin) = 0.00136647 Ry
temperature = 143.83218953 K
Ekin + Etot (const) = -14.44794337 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.16E-10, avg # of iterations = 4.0
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 7.3604 7.3604 7.4641
highest occupied level (ev): 7.4641
! total energy = -14.44922834 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00659409 0.00659423 0.00659425
atom 2 type 1 force = -0.00659409 -0.00659423 -0.00659425
Total force = 0.016152 Total SCF correction = 0.000009
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1258360304 -0.1258360400 -0.1258360434
Si 0.1258360304 0.1258360400 0.1258360434
kinetic energy (Ekin) = 0.00128537 Ry
temperature = 135.29564645 K
Ekin + Etot (const) = -14.44794297 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.50E-10, avg # of iterations = 4.0
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):
-4.7617 7.3458 7.3458 7.4936
highest occupied level (ev): 7.4936
! total energy = -14.44910693 Ry
estimated scf accuracy < 4.9E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00936217 0.00936199 0.00936203
atom 2 type 1 force = -0.00936217 -0.00936199 -0.00936203
Total force = 0.022932 Total SCF correction = 0.000014
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1260707687 -0.1260707796 -0.1260707838
Si 0.1260707687 0.1260707796 0.1260707838
kinetic energy (Ekin) = 0.00116449 Ry
temperature = 122.57258657 K
Ekin + Etot (const) = -14.44794243 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 6.28E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44895410 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.50E-10, avg # of iterations = 3.0
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):
-4.7620 7.3321 7.3321 7.5213
highest occupied level (ev): 7.5213
! total energy = -14.44895411 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01195395 0.01195279 0.01195309
atom 2 type 1 force = -0.01195395 -0.01195279 -0.01195309
Total force = 0.029279 Total SCF correction = 0.000015
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1262871584 -0.1262871724 -0.1262871769
Si 0.1262871584 0.1262871724 0.1262871769
kinetic energy (Ekin) = 0.00101233 Ry
temperature = 106.55635094 K
Ekin + Etot (const) = -14.44794178 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.51E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44878043 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-10, avg # of iterations = 3.0
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):
-4.7623 7.3195 7.3195 7.5470
highest occupied level (ev): 7.5470
! total energy = -14.44878043 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01432609 0.01432630 0.01432638
atom 2 type 1 force = -0.01432609 -0.01432630 -0.01432638
Total force = 0.035092 Total SCF correction = 0.000007
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1264815584 -0.1264815752 -0.1264815799
Si 0.1264815584 0.1264815752 0.1264815799
kinetic energy (Ekin) = 0.00083939 Ry
temperature = 88.35294112 K
Ekin + Etot (const) = -14.44794104 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.39E-10, avg # of iterations = 4.0
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):
-4.7626 7.3082 7.3082 7.5700
highest occupied level (ev): 7.5700
! total energy = -14.44859773 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01644707 0.01644733 0.01644736
atom 2 type 1 force = -0.01644707 -0.01644733 -0.01644736
Total force = 0.040287 Total SCF correction = 0.000005
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1266507131 -0.1266507322 -0.1266507370
Si 0.1266507131 0.1266507322 0.1266507370
kinetic energy (Ekin) = 0.00065745 Ry
temperature = 69.20240325 K
Ekin + Etot (const) = -14.44794027 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.31E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44841830 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-10, avg # of iterations = 3.0
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):
-4.7629 7.2984 7.2984 7.5901
highest occupied level (ev): 7.5901
! total energy = -14.44841830 Ry
estimated scf accuracy < 7.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01828301 0.01828320 0.01828324
atom 2 type 1 force = -0.01828301 -0.01828320 -0.01828324
Total force = 0.044784 Total SCF correction = 0.000003
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1267918044 -0.1267918256 -0.1267918305
Si 0.1267918044 0.1267918256 0.1267918305
kinetic energy (Ekin) = 0.00047878 Ry
temperature = 50.39577136 K
Ekin + Etot (const) = -14.44793952 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.77E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44825416 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.36E-10, avg # of iterations = 3.0
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 7.2902 7.2902 7.6069
highest occupied level (ev): 7.6069
! total energy = -14.44825416 Ry
estimated scf accuracy < 5.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01981022 0.01981040 0.01981044
atom 2 type 1 force = -0.01981022 -0.01981040 -0.01981044
Total force = 0.048525 Total SCF correction = 0.000002
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269024881 -0.1269025111 -0.1269025160
Si 0.1269024881 0.1269025111 0.1269025160
kinetic energy (Ekin) = 0.00031532 Ry
temperature = 33.19002990 K
Ekin + Etot (const) = -14.44793884 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.39E-10, avg # of iterations = 4.0
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):
-4.7635 7.2838 7.2838 7.6201
highest occupied level (ev): 7.6201
! total energy = -14.44811621 Ry
estimated scf accuracy < 5.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02100039 0.02100066 0.02100074
atom 2 type 1 force = -0.02100039 -0.02100066 -0.02100074
Total force = 0.051441 Total SCF correction = 0.000004
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269809374 -0.1269809618 -0.1269809666
Si 0.1269809374 0.1269809618 0.1269809666
kinetic energy (Ekin) = 0.00017793 Ry
temperature = 18.72914072 K
Ekin + Etot (const) = -14.44793827 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 4.40E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44801353 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.73E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44801355 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.27E-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):
-4.7637 7.2792 7.2792 7.6294
highest occupied level (ev): 7.6294
! total energy = -14.44801355 Ry
estimated scf accuracy < 4.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02184427 0.02184443 0.02184446
atom 2 type 1 force = -0.02184427 -0.02184443 -0.02184446
Total force = 0.053508 Total SCF correction = 0.000001
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270258570 -0.1270258826 -0.1270258872
Si 0.1270258570 0.1270258826 0.1270258872
kinetic energy (Ekin) = 0.00007571 Ry
temperature = 7.96886244 K
Ekin + Etot (const) = -14.44793784 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.49E-10, avg # of iterations = 6.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44795293 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.15E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44795295 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.76E-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 7.2766 7.2766 7.6347
highest occupied level (ev): 7.6347
! total energy = -14.44795295 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 = 0.02232668 0.02232703 0.02232708
atom 2 type 1 force = -0.02232668 -0.02232703 -0.02232708
Total force = 0.054690 Total SCF correction = 0.000005
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270365065 -0.1270365326 -0.1270365371
Si 0.1270365065 0.1270365326 0.1270365371
kinetic energy (Ekin) = 0.00001536 Ry
temperature = 1.61679781 K
Ekin + Etot (const) = -14.44793759 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.89E-11, avg # of iterations = 8.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44793837 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.03E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44793839 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.03E-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 7.2760 7.2760 7.6360
highest occupied level (ev): 7.6360
! total energy = -14.44793839 Ry
estimated scf accuracy < 7.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02244099 0.02244130 0.02244134
atom 2 type 1 force = -0.02244099 -0.02244130 -0.02244134
Total force = 0.054970 Total SCF correction = 0.000005
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270127103 -0.1270127365 -0.1270127407
Si 0.1270127103 0.1270127365 0.1270127407
kinetic energy (Ekin) = 0.00000086 Ry
temperature = 0.09048766 K
Ekin + Etot (const) = -14.44793753 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.73E-11, avg # of iterations = 9.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44797081 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.07E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44797082 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.07E-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 7.2774 7.2774 7.6332
highest occupied level (ev): 7.6332
! total energy = -14.44797082 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 = 0.02218576 0.02218608 0.02218611
atom 2 type 1 force = -0.02218576 -0.02218608 -0.02218611
Total force = 0.054344 Total SCF correction = 0.000004
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269548602 -0.1269548861 -0.1269548900
Si 0.1269548602 0.1269548861 0.1269548900
kinetic energy (Ekin) = 0.00003316 Ry
temperature = 3.49019581 K
Ekin + Etot (const) = -14.44793766 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.17E-10, avg # of iterations = 6.0
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 7.2807 7.2807 7.6263
highest occupied level (ev): 7.6263
! total energy = -14.44804812 Ry
estimated scf accuracy < 8.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02156361 0.02156392 0.02156402
atom 2 type 1 force = -0.02156361 -0.02156392 -0.02156402
Total force = 0.052820 Total SCF correction = 0.000012
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1268639112 -0.1268639363 -0.1268639397
Si 0.1268639112 0.1268639363 0.1268639397
kinetic energy (Ekin) = 0.00011013 Ry
temperature = 11.59257387 K
Ekin + Etot (const) = -14.44793799 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.99E-09, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44816501 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 = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44816515 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44816518 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 4 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-10, avg # of iterations = 4.0
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):
-4.7634 7.2860 7.2860 7.6155
highest occupied level (ev): 7.6155
! total energy = -14.44816520 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02058537 0.02058571 0.02058574
atom 2 type 1 force = -0.02058537 -0.02058571 -0.02058574
Total force = 0.050424 Total SCF correction = 0.000014
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1267413649 -0.1267413886 -0.1267413914
Si 0.1267413649 0.1267413886 0.1267413914
kinetic energy (Ekin) = 0.00022673 Ry
temperature = 23.86477745 K
Ekin + Etot (const) = -14.44793848 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.72E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44831435 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.38E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2931 7.2931 7.6009
highest occupied level (ev): 7.6009
! total energy = -14.44831435 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01926316 0.01926337 0.01926344
atom 2 type 1 force = -0.01926316 -0.01926337 -0.01926344
Total force = 0.047185 Total SCF correction = 0.000028
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1265892507 -0.1265892727 -0.1265892749
Si 0.1265892507 0.1265892727 0.1265892749
kinetic energy (Ekin) = 0.00037525 Ry
temperature = 39.49785431 K
Ekin + Etot (const) = -14.44793910 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.40E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44848566 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.86E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44848568 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.90E-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):
-4.7628 7.3019 7.3019 7.5828
highest occupied level (ev): 7.5828
! total energy = -14.44848569 Ry
estimated scf accuracy < 5.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01761724 0.01761751 0.01761753
atom 2 type 1 force = -0.01761724 -0.01761751 -0.01761753
Total force = 0.043154 Total SCF correction = 0.000010
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1264100950 -0.1264101150 -0.1264101165
Si 0.1264100950 0.1264101150 0.1264101165
kinetic energy (Ekin) = 0.00054587 Ry
temperature = 57.45725452 K
Ekin + Etot (const) = -14.44793982 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.72E-10, avg # of iterations = 6.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44866778 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44866781 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.3124 7.3124 7.5615
highest occupied level (ev): 7.5615
! total energy = -14.44866781 Ry
estimated scf accuracy < 9.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01566896 0.01566919 0.01566921
atom 2 type 1 force = -0.01566896 -0.01566919 -0.01566921
Total force = 0.038381 Total SCF correction = 0.000004
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1262068884 -0.1262069060 -0.1262069068
Si 0.1262068884 0.1262069060 0.1262069068
kinetic energy (Ekin) = 0.00072723 Ry
temperature = 76.54754577 K
Ekin + Etot (const) = -14.44794057 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.40E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44884848 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44884851 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.18E-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):
-4.7622 7.3242 7.3242 7.5374
highest occupied level (ev): 7.5374
! total energy = -14.44884851 Ry
estimated scf accuracy < 7.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01344662 0.01344684 0.01344683
atom 2 type 1 force = -0.01344662 -0.01344684 -0.01344683
Total force = 0.032938 Total SCF correction = 0.000002
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1259830420 -0.1259830568 -0.1259830569
Si 0.1259830420 0.1259830568 0.1259830569
kinetic energy (Ekin) = 0.00090717 Ry
temperature = 95.48715154 K
Ekin + Etot (const) = -14.44794134 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.44E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44901556 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 3.0
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):
-4.7618 7.3372 7.3372 7.5109
highest occupied level (ev): 7.5109
! total energy = -14.44901556 Ry
estimated scf accuracy < 5.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01098628 0.01098643 0.01098645
atom 2 type 1 force = -0.01098628 -0.01098643 -0.01098645
Total force = 0.026911 Total SCF correction = 0.000006
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1257423323 -0.1257423441 -0.1257423435
Si 0.1257423323 0.1257423441 0.1257423435
kinetic energy (Ekin) = 0.00107350 Ry
temperature = 112.99462665 K
Ekin + Etot (const) = -14.44794207 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.48E-10, avg # of iterations = 4.0
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):
-4.7616 7.3513 7.3513 7.4824
highest occupied level (ev): 7.4824
! total energy = -14.44915753 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00832268 0.00832282 0.00832281
atom 2 type 1 force = -0.00832268 -0.00832282 -0.00832281
Total force = 0.020387 Total SCF correction = 0.000003
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1254888478 -0.1254888563 -0.1254888550
Si 0.1254888478 0.1254888563 0.1254888550
kinetic energy (Ekin) = 0.00121484 Ry
temperature = 127.87241317 K
Ekin + Etot (const) = -14.44794269 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 3.03E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44926457 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-10, avg # of iterations = 3.0
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):
-4.7614 7.3661 7.3661 7.4525
highest occupied level (ev): 7.4525
! total energy = -14.44926457 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00550104 0.00550117 0.00550113
atom 2 type 1 force = -0.00550104 -0.00550117 -0.00550113
Total force = 0.013475 Total SCF correction = 0.000003
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1252269195 -0.1252269246 -0.1252269226
Si 0.1252269195 0.1252269246 0.1252269226
kinetic energy (Ekin) = 0.00132140 Ry
temperature = 139.08877298 K
Ekin + Etot (const) = -14.44794317 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.50E-10, avg # of iterations = 4.0
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):
-4.7613 7.3815 7.3815 7.4216
highest occupied level (ev): 7.4216
! total energy = -14.44932910 Ry
estimated scf accuracy < 1.8E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00256206 0.00256213 0.00256210
atom 2 type 1 force = -0.00256206 -0.00256213 -0.00256210
Total force = 0.006276 Total SCF correction = 0.000004
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1249610585 -0.1249610601 -0.1249610575
Si 0.1249610585 0.1249610601 0.1249610575
kinetic energy (Ekin) = 0.00138563 Ry
temperature = 145.84876162 K
Ekin + Etot (const) = -14.44794347 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.99E-10, avg # of iterations = 4.0
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):
-4.7612 7.3903 7.3972 7.3972
highest occupied level (ev): 7.3972
! total energy = -14.44934635 Ry
estimated scf accuracy < 4.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00044073 -0.00044073 -0.00044075
atom 2 type 1 force = 0.00044073 0.00044073 0.00044075
Total force = 0.001080 Total SCF correction = 0.000004
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1246958741 -0.1246958722 -0.1246958690
Si 0.1246958741 0.1246958722 0.1246958690
kinetic energy (Ekin) = 0.00140278 Ry
temperature = 147.65390975 K
Ekin + Etot (const) = -14.44794358 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.31E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44931480 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.69E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44931481 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.01E-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):
-4.7613 7.3591 7.4128 7.4128
highest occupied level (ev): 7.4128
! total energy = -14.44931481 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00345767 -0.00345769 -0.00345773
atom 2 type 1 force = 0.00345767 0.00345769 0.00345773
Total force = 0.008470 Total SCF correction = 0.000000
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1244359969 -0.1244359916 -0.1244359878
Si 0.1244359969 0.1244359916 0.1244359878
kinetic energy (Ekin) = 0.00137134 Ry
temperature = 144.34513592 K
Ekin + Etot (const) = -14.44794347 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.65E-10, avg # of iterations = 4.0
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):
-4.7614 7.3286 7.4281 7.4281
highest occupied level (ev): 7.4281
! total energy = -14.44923630 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00643719 -0.00643726 -0.00643729
atom 2 type 1 force = 0.00643719 0.00643726 0.00643729
Total force = 0.015768 Total SCF correction = 0.000008
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1241860005 -0.1241859918 -0.1241859876
Si 0.1241860005 0.1241859918 0.1241859876
kinetic energy (Ekin) = 0.00129315 Ry
temperature = 136.11520678 K
Ekin + Etot (const) = -14.44794315 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.88E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44911599 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.56E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44911600 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.62E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.2994 7.4429 7.4429
highest occupied level (ev): 7.4429
! total energy = -14.44911600 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 = -0.00932242 -0.00932253 -0.00932257
atom 2 type 1 force = 0.00932242 0.00932253 0.00932257
Total force = 0.022835 Total SCF correction = 0.000002
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1239503135 -0.1239503016 -0.1239502969
Si 0.1239503135 0.1239503016 0.1239502969
kinetic energy (Ekin) = 0.00117336 Ry
temperature = 123.50607062 K
Ekin + Etot (const) = -14.44794264 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 2.68E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44896209 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-10, avg # of iterations = 3.0
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):
-4.7620 7.2718 7.4569 7.4569
highest occupied level (ev): 7.4569
! total energy = -14.44896209 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01206150 -0.01206163 -0.01206169
atom 2 type 1 force = 0.01206150 0.01206163 0.01206169
Total force = 0.029545 Total SCF correction = 0.000004
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1237331402 -0.1237331253 -0.1237331203
Si 0.1237331402 0.1237331253 0.1237331203
kinetic energy (Ekin) = 0.00102013 Ry
temperature = 107.37676970 K
Ekin + Etot (const) = -14.44794197 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 4.0
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):
-4.7623 7.2464 7.4698 7.4698
highest occupied level (ev): 7.4698
! total energy = -14.44878525 Ry
estimated scf accuracy < 3.4E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01460356 -0.01460374 -0.01460379
atom 2 type 1 force = 0.01460356 0.01460374 0.01460379
Total force = 0.035772 Total SCF correction = 0.000006
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1235383825 -0.1235383649 -0.1235383596
Si 0.1235383825 0.1235383649 0.1235383596
kinetic energy (Ekin) = 0.00084406 Ry
temperature = 88.84454087 K
Ekin + Etot (const) = -14.44794119 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 4.04E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2237 7.4813 7.4813
highest occupied level (ev): 7.4813
! total energy = -14.44859791 Ry
estimated scf accuracy < 7.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01689719 -0.01689737 -0.01689744
atom 2 type 1 force = 0.01689719 0.01689737 0.01689744
Total force = 0.041390 Total SCF correction = 0.000016
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233695611 -0.1233695410 -0.1233695356
Si 0.1233695611 0.1233695410 0.1233695356
kinetic energy (Ekin) = 0.00065754 Ry
temperature = 69.21174631 K
Ekin + Etot (const) = -14.44794037 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 5.75E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44841338 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44841340 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2040 7.4914 7.4914
highest occupied level (ev): 7.4914
! total energy = -14.44841340 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 = -0.01889165 -0.01889188 -0.01889193
atom 2 type 1 force = 0.01889165 0.01889188 0.01889193
Total force = 0.046275 Total SCF correction = 0.000007
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232297372 -0.1232297150 -0.1232297095
Si 0.1232297372 0.1232297150 0.1232297095
kinetic energy (Ekin) = 0.00047385 Ry
temperature = 49.87712450 K
Ekin + Etot (const) = -14.44793955 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.96E-10, avg # of iterations = 4.0
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):
-4.7633 7.1877 7.4997 7.4997
highest occupied level (ev): 7.4997
! total energy = -14.44824496 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02055505 -0.02055529 -0.02055535
atom 2 type 1 force = 0.02055505 0.02055529 0.02055535
Total force = 0.050350 Total SCF correction = 0.000009
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231214642 -0.1231214403 -0.1231214348
Si 0.1231214642 0.1231214403 0.1231214348
kinetic energy (Ekin) = 0.00030617 Ry
temperature = 32.22737106 K
Ekin + Etot (const) = -14.44793879 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44810476 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.37E-10, avg # of iterations = 3.0
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):
-4.7636 7.1751 7.5061 7.5061
highest occupied level (ev): 7.5061
! total energy = -14.44810477 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02184691 -0.02184717 -0.02184723
atom 2 type 1 force = 0.02184691 0.02184717 0.02184723
Total force = 0.053514 Total SCF correction = 0.000015
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230467249 -0.1230466997 -0.1230466943
Si 0.1230467249 0.1230466997 0.1230466943
kinetic energy (Ekin) = 0.00016660 Ry
temperature = 17.53651483 K
Ekin + Etot (const) = -14.44793816 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.07E-10, avg # of iterations = 4.0
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):
-4.7638 7.1665 7.5106 7.5106
highest occupied level (ev): 7.5106
! total energy = -14.44800300 Ry
estimated scf accuracy < 7.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02273840 -0.02273868 -0.02273874
atom 2 type 1 force = 0.02273840 0.02273868 0.02273874
Total force = 0.055698 Total SCF correction = 0.000020
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230068878 -0.1230068616 -0.1230068565
Si 0.1230068878 0.1230068616 0.1230068565
kinetic energy (Ekin) = 0.00006530 Ry
temperature = 6.87343865 K
Ekin + Etot (const) = -14.44793770 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.62E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44794707 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.43E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44794709 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1618 7.5130 7.5130
highest occupied level (ev): 7.5130
! total energy = -14.44794709 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 = -0.02321509 -0.02321538 -0.02321543
atom 2 type 1 force = 0.02321509 0.02321538 0.02321543
Total force = 0.056866 Total SCF correction = 0.000009
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230026845 -0.1230026579 -0.1230026531
Si 0.1230026845 0.1230026579 0.1230026531
kinetic energy (Ekin) = 0.00000965 Ry
temperature = 1.01552503 K
Ekin + Etot (const) = -14.44793744 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.59E-11, avg # of iterations = 7.0
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):
-4.7639 7.1613 7.5132 7.5132
highest occupied level (ev): 7.5132
! total energy = -14.44794112 Ry
estimated scf accuracy < 8.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02326624 -0.02326653 -0.02326659
atom 2 type 1 force = 0.02326624 0.02326653 0.02326659
Total force = 0.056991 Total SCF correction = 0.000017
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230341936 -0.1230341669 -0.1230341625
Si 0.1230341936 0.1230341669 0.1230341625
kinetic energy (Ekin) = 0.00000371 Ry
temperature = 0.39037281 K
Ekin + Etot (const) = -14.44793741 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order charge density extrapolation
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 = 1.80E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44798488 Ry
estimated scf accuracy < 0.00000228 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44798549 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44798554 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 4 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.55E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44798554 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-10, 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 7.1650 7.5113 7.5113
highest occupied level (ev): 7.5113
! total energy = -14.44798553 Ry
estimated scf accuracy < 1.0E-08 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02288834 -0.02288863 -0.02288868
atom 2 type 1 force = 0.02288834 0.02288863 0.02288868
Total force = 0.056065 Total SCF correction = 0.000005
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231008350 -0.1231008087 -0.1231008047
Si 0.1231008350 0.1231008087 0.1231008047
kinetic energy (Ekin) = 0.00004792 Ry
temperature = 5.04385535 K
Ekin + Etot (const) = -14.44793762 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 ./pwscf.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.11s CPU 0.13s WALL ( 50 calls)
update_pot : 0.02s CPU 0.02s 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 : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.08s WALL ( 160 calls)
sum_band : 0.01s CPU 0.01s WALL ( 160 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 161 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 160 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 371 calls)
cegterg : 0.07s CPU 0.07s WALL ( 160 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 542 calls)
h_psi : 0.04s CPU 0.05s WALL ( 641 calls)
g_psi : 0.00s CPU 0.00s WALL ( 480 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 641 calls)
vloc_psi : 0.04s CPU 0.04s WALL ( 641 calls)
0.00s GPU ( 641 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 641 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 841 calls)
fft : 0.02s CPU 0.02s WALL ( 631 calls)
ffts : 0.00s CPU 0.00s WALL ( 160 calls)
fftw : 0.04s CPU 0.04s WALL ( 4762 calls)
Parallel routines
PWSCF : 0.44s CPU 0.48s WALL
This run was terminated on: 18: 4: 4 23Jan2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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