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Program PWSCF v.7.4 starts on 23Jan2025 at 18: 0:11
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
4389 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 0.0 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 0.0 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 wave-functions extrapolation
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 = 1.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44803678 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.98E-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):
-4.7637 7.1694 7.5091 7.5091
highest occupied level (ev): 7.5091
! total energy = -14.44803679 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 = -0.02243916 -0.02243933 -0.02244036
atom 2 type 1 force = 0.02243916 0.02243933 0.02244036
Total force = 0.054966 Total SCF correction = 0.000016
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231589414 -0.1231589415 -0.1231589414
Si 0.1231589414 0.1231589415 0.1231589414
kinetic energy (Ekin) = 0.00009898 Ry
temperature = 10.41803511 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 wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.55E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44815426 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44815428 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 = 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):
-4.7635 7.1796 7.5039 7.5039
highest occupied level (ev): 7.5039
! total energy = -14.44815428 Ry
estimated scf accuracy < 4.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02139511 -0.02139497 -0.02139501
atom 2 type 1 force = 0.02139511 0.02139497 0.02139501
Total force = 0.052407 Total SCF correction = 0.000008
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232795335 -0.1232795335 -0.1232795341
Si 0.1232795335 0.1232795335 0.1232795341
kinetic energy (Ekin) = 0.00021591 Ry
temperature = 22.72674211 K
Ekin + Etot (const) = -14.44793837 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.86E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44830656 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.96E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44830660 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.79E-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):
-4.7632 7.1936 7.4967 7.4967
highest occupied level (ev): 7.4967
! total energy = -14.44830660 Ry
estimated scf accuracy < 7.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01995756 -0.01995756 -0.01995754
atom 2 type 1 force = 0.01995756 0.01995756 0.01995754
Total force = 0.048886 Total SCF correction = 0.000012
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1234307593 -0.1234307593 -0.1234307606
Si 0.1234307593 0.1234307593 0.1234307606
kinetic energy (Ekin) = 0.00036751 Ry
temperature = 38.68394104 K
Ekin + Etot (const) = -14.44793908 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44848262 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44848268 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-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):
-4.7629 7.2112 7.4877 7.4877
highest occupied level (ev): 7.4877
! total energy = -14.44848268 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01816274 -0.01816274 -0.01816269
atom 2 type 1 force = 0.01816274 0.01816274 0.01816269
Total force = 0.044489 Total SCF correction = 0.000015
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1236098638 -0.1236098638 -0.1236098657
Si 0.1236098638 0.1236098638 0.1236098657
kinetic energy (Ekin) = 0.00054277 Ry
temperature = 57.13093714 K
Ekin + Etot (const) = -14.44793992 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44866977 Ry
estimated scf accuracy < 0.00000088 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44866985 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.33E-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):
-4.7625 7.2321 7.4770 7.4770
highest occupied level (ev): 7.4770
! total energy = -14.44866985 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01604717 -0.01604716 -0.01604714
atom 2 type 1 force = 0.01604717 0.01604716 0.01604714
Total force = 0.039307 Total SCF correction = 0.000018
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1238135999 -0.1238135998 -0.1238136023
Si 0.1238135999 0.1238135998 0.1238136023
kinetic energy (Ekin) = 0.00072904 Ry
temperature = 76.73794079 K
Ekin + Etot (const) = -14.44794081 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.41E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44885458 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
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 = -14.44885471 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-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):
-4.7622 7.2559 7.4649 7.4649
highest occupied level (ev): 7.4649
! total energy = -14.44885471 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01365414 -0.01365414 -0.01365411
atom 2 type 1 force = 0.01365414 0.01365414 0.01365411
Total force = 0.033446 Total SCF correction = 0.000019
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1240382942 -0.1240382942 -0.1240382972
Si 0.1240382942 0.1240382942 0.1240382972
kinetic energy (Ekin) = 0.00091302 Ry
temperature = 96.10247856 K
Ekin + Etot (const) = -14.44794169 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.72E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44902401 Ry
estimated scf accuracy < 0.00000140 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44902417 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-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):
-4.7618 7.2822 7.4516 7.4516
highest occupied level (ev): 7.4516
! total energy = -14.44902417 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 = -0.01103118 -0.01103118 -0.01103115
atom 2 type 1 force = 0.01103118 0.01103118 0.01103115
Total force = 0.027021 Total SCF correction = 0.000021
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1242799209 -0.1242799207 -0.1242799242
Si 0.1242799209 0.1242799207 0.1242799242
kinetic energy (Ekin) = 0.00108165 Ry
temperature = 113.85281939 K
Ekin + Etot (const) = -14.44794252 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44916619 Ry
estimated scf accuracy < 0.00000163 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44916637 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-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):
-4.7616 7.3105 7.4373 7.4373
highest occupied level (ev): 7.4373
! total energy = -14.44916637 Ry
estimated scf accuracy < 3.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00822925 -0.00822926 -0.00822921
atom 2 type 1 force = 0.00822925 0.00822926 0.00822921
Total force = 0.020157 Total SCF correction = 0.000023
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1245341789 -0.1245341787 -0.1245341826
Si 0.1245341789 0.1245341787 0.1245341826
kinetic energy (Ekin) = 0.00122315 Ry
temperature = 128.74640652 K
Ekin + Etot (const) = -14.44794323 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.21E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44927132 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44927152 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-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):
-4.7614 7.3403 7.4222 7.4222
highest occupied level (ev): 7.4222
! total energy = -14.44927153 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 = -0.00530150 -0.00530150 -0.00530146
atom 2 type 1 force = 0.00530150 0.00530150 0.00530146
Total force = 0.012986 Total SCF correction = 0.000025
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1247965744 -0.1247965742 -0.1247965785
Si 0.1247965744 0.1247965742 0.1247965785
kinetic energy (Ekin) = 0.00132775 Ry
temperature = 139.75668443 K
Ekin + Etot (const) = -14.44794378 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.36E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44933233 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44933254 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-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 7.3711 7.4068 7.4068
highest occupied level (ev): 7.4068
! total energy = -14.44933255 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 = -0.00230190 -0.00230190 -0.00230185
atom 2 type 1 force = 0.00230190 0.00230190 0.00230185
Total force = 0.005638 Total SCF correction = 0.000026
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1250625033 -0.1250625030 -0.1250625076
Si 0.1250625033 0.1250625030 0.1250625076
kinetic energy (Ekin) = 0.00138841 Ry
temperature = 146.14194600 K
Ekin + Etot (const) = -14.44794414 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44934530 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 = -14.44934552 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-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 7.3911 7.3911 7.4024
highest occupied level (ev): 7.4024
! total energy = -14.44934552 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 = 0.00071585 0.00071584 0.00071595
atom 2 type 1 force = -0.00071585 -0.00071584 -0.00071595
Total force = 0.001754 Total SCF correction = 0.000026
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1253273333 -0.1253273330 -0.1253273377
Si 0.1253273333 0.1253273330 0.1253273377
kinetic energy (Ekin) = 0.00140124 Ry
temperature = 147.49184010 K
Ekin + Etot (const) = -14.44794429 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44930969 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 0.1 secs
total energy = -14.44930991 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 7.3756 7.3756 7.4336
highest occupied level (ev): 7.4336
! total energy = -14.44930992 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 = 0.00369901 0.00369901 0.00369906
atom 2 type 1 force = -0.00369901 -0.00369901 -0.00369906
Total force = 0.009061 Total SCF correction = 0.000027
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1255864856 -0.1255864853 -0.1255864899
Si 0.1255864856 0.1255864853 0.1255864899
kinetic energy (Ekin) = 0.00136568 Ry
temperature = 143.74958759 K
Ekin + Etot (const) = -14.44794423 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = -14.44922830 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 0.1 secs
total energy = -14.44922851 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-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):
-4.7614 7.3604 7.3604 7.4642
highest occupied level (ev): 7.4642
! total energy = -14.44922852 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 = 0.00659734 0.00659734 0.00659739
atom 2 type 1 force = -0.00659734 -0.00659734 -0.00659739
Total force = 0.016160 Total SCF correction = 0.000026
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1258355113 -0.1258355110 -0.1258355156
Si 0.1258355113 0.1258355110 0.1258355156
kinetic energy (Ekin) = 0.00128454 Ry
temperature = 135.20880695 K
Ekin + Etot (const) = -14.44794398 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44910702 Ry
estimated scf accuracy < 0.00000176 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44910722 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 0.1 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 = -14.44910723 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 = 0.00936317 0.00936317 0.00936322
atom 2 type 1 force = -0.00936317 -0.00936317 -0.00936322
Total force = 0.022935 Total SCF correction = 0.000026
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1260701651 -0.1260701648 -0.1260701692
Si 0.1260701651 0.1260701648 0.1260701692
kinetic energy (Ekin) = 0.00116368 Ry
temperature = 122.48659851 K
Ekin + Etot (const) = -14.44794355 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.92E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44895437 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44895455 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 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.3321 7.3321 7.5214
highest occupied level (ev): 7.5214
! total energy = -14.44895456 Ry
estimated scf accuracy < 4.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01195233 0.01195233 0.01195238
atom 2 type 1 force = -0.01195233 -0.01195233 -0.01195238
Total force = 0.029277 Total SCF correction = 0.000024
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1262864727 -0.1262864724 -0.1262864767
Si 0.1262864727 0.1262864724 0.1262864767
kinetic energy (Ekin) = 0.00101157 Ry
temperature = 106.47604258 K
Ekin + Etot (const) = -14.44794299 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44878089 Ry
estimated scf accuracy < 0.00000133 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44878104 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-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):
-4.7623 7.3195 7.3195 7.5470
highest occupied level (ev): 7.5470
! total energy = -14.44878104 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 = 0.01432456 0.01432456 0.01432461
atom 2 type 1 force = -0.01432456 -0.01432456 -0.01432461
Total force = 0.035088 Total SCF correction = 0.000023
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1264807930 -0.1264807927 -0.1264807966
Si 0.1264807930 0.1264807927 0.1264807966
kinetic energy (Ekin) = 0.00083871 Ry
temperature = 88.28154059 K
Ekin + Etot (const) = -14.44794233 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44859838 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44859850 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-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):
-4.7626 7.3082 7.3082 7.5701
highest occupied level (ev): 7.5701
! total energy = -14.44859851 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01644389 0.01644389 0.01644394
atom 2 type 1 force = -0.01644389 -0.01644389 -0.01644394
Total force = 0.040279 Total SCF correction = 0.000021
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1266498728 -0.1266498725 -0.1266498761
Si 0.1266498728 0.1266498725 0.1266498761
kinetic energy (Ekin) = 0.00065688 Ry
temperature = 69.14215149 K
Ekin + Etot (const) = -14.44794163 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44841916 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44841926 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.38E-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):
-4.7629 7.2984 7.2984 7.5901
highest occupied level (ev): 7.5901
! total energy = -14.44841926 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 = 0.01827893 0.01827893 0.01827897
atom 2 type 1 force = -0.01827893 -0.01827893 -0.01827897
Total force = 0.044774 Total SCF correction = 0.000018
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1267908955 -0.1267908952 -0.1267908984
Si 0.1267908955 0.1267908952 0.1267908984
kinetic energy (Ekin) = 0.00047833 Ry
temperature = 50.34812170 K
Ekin + Etot (const) = -14.44794093 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 6.85E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44825522 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.00E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44825528 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.98E-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):
-4.7632 7.2902 7.2902 7.6069
highest occupied level (ev): 7.6069
! total energy = -14.44825528 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 = 0.01980358 0.01980358 0.01980361
atom 2 type 1 force = -0.01980358 -0.01980358 -0.01980361
Total force = 0.048509 Total SCF correction = 0.000017
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269015208 -0.1269015206 -0.1269015233
Si 0.1269015208 0.1269015206 0.1269015233
kinetic energy (Ekin) = 0.00031499 Ry
temperature = 33.15580071 K
Ekin + Etot (const) = -14.44794029 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 4.24E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44811744 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44811747 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-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):
-4.7635 7.2838 7.2838 7.6200
highest occupied level (ev): 7.6200
! total energy = -14.44811747 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 = 0.02099488 0.02099488 0.02099491
atom 2 type 1 force = -0.02099488 -0.02099488 -0.02099491
Total force = 0.051427 Total SCF correction = 0.000014
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269799202 -0.1269799200 -0.1269799222
Si 0.1269799202 0.1269799200 0.1269799222
kinetic energy (Ekin) = 0.00017773 Ry
temperature = 18.70721892 K
Ekin + Etot (const) = -14.44793975 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.13E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44801492 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44801493 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-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 7.2793 7.2793 7.6293
highest occupied level (ev): 7.6293
! total energy = -14.44801493 Ry
estimated scf accuracy < 4.7E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02183671 0.02183671 0.02183673
atom 2 type 1 force = -0.02183671 -0.02183671 -0.02183673
Total force = 0.053489 Total SCF correction = 0.000010
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270248015 -0.1270248013 -0.1270248029
Si 0.1270248015 0.1270248013 0.1270248029
kinetic energy (Ekin) = 0.00007560 Ry
temperature = 7.95721574 K
Ekin + Etot (const) = -14.44793934 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 7.00E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44795441 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 = 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 7.2767 7.2767 7.6347
highest occupied level (ev): 7.6347
! total energy = -14.44795442 Ry
estimated scf accuracy < 4.0E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02232110 0.02232110 0.02232112
atom 2 type 1 force = -0.02232110 -0.02232110 -0.02232112
Total force = 0.054675 Total SCF correction = 0.000006
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270354212 -0.1270354210 -0.1270354220
Si 0.1270354212 0.1270354210 0.1270354220
kinetic energy (Ekin) = 0.00001532 Ry
temperature = 1.61275786 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 wave-functions extrapolation
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 = 3.58E-11, 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):
-4.7638 7.2761 7.2761 7.6358
highest occupied level (ev): 7.6358
! total energy = -14.44793991 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02243113 0.02243113 0.02243114
atom 2 type 1 force = -0.02243113 -0.02243113 -0.02243114
Total force = 0.054945 Total SCF correction = 0.000013
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1270116104 -0.1270116102 -0.1270116106
Si 0.1270116104 0.1270116102 0.1270116106
kinetic energy (Ekin) = 0.00000087 Ry
temperature = 0.09110908 K
Ekin + Etot (const) = -14.44793904 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44797234 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-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 7.2775 7.2775 7.6330
highest occupied level (ev): 7.6330
! total energy = -14.44797234 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02217132 0.02217132 0.02217133
atom 2 type 1 force = -0.02217132 -0.02217132 -0.02217133
Total force = 0.054308 Total SCF correction = 0.000003
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1269537679 -0.1269537677 -0.1269537675
Si 0.1269537679 0.1269537677 0.1269537675
kinetic energy (Ekin) = 0.00003316 Ry
temperature = 3.49080289 K
Ekin + Etot (const) = -14.44793918 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.15E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44804958 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-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):
-4.7636 7.2808 7.2808 7.6261
highest occupied level (ev): 7.6261
! total energy = -14.44804959 Ry
estimated scf accuracy < 6.8E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02154569 0.02154569 0.02154569
atom 2 type 1 force = -0.02154569 -0.02154569 -0.02154569
Total force = 0.052776 Total SCF correction = 0.000010
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1268628539 -0.1268628538 -0.1268628530
Si 0.1268628539 0.1268628538 0.1268628530
kinetic energy (Ekin) = 0.00011007 Ry
temperature = 11.58583231 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 wave-functions extrapolation
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 = 2.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44816653 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.87E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44816656 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.08E-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):
-4.7634 7.2861 7.2861 7.6153
highest occupied level (ev): 7.6153
! total energy = -14.44816656 Ry
estimated scf accuracy < 6.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02057182 0.02057182 0.02057181
atom 2 type 1 force = -0.02057182 -0.02057182 -0.02057181
Total force = 0.050390 Total SCF correction = 0.000011
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1267403634 -0.1267403634 -0.1267403619
Si 0.1267403634 0.1267403634 0.1267403619
kinetic energy (Ekin) = 0.00022653 Ry
temperature = 23.84414419 K
Ekin + Etot (const) = -14.44794003 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 5.19E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44831550 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44831555 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.85E-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 7.2932 7.2932 7.6007
highest occupied level (ev): 7.6007
! total energy = -14.44831555 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01924942 0.01924942 0.01924940
atom 2 type 1 force = -0.01924942 -0.01924942 -0.01924940
Total force = 0.047151 Total SCF correction = 0.000013
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1265883261 -0.1265883261 -0.1265883241
Si 0.1265883261 0.1265883261 0.1265883241
kinetic energy (Ekin) = 0.00037488 Ry
temperature = 39.45908637 K
Ekin + Etot (const) = -14.44794067 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 7.96E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44848664 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.14E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44848670 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.80E-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):
-4.7628 7.3020 7.3020 7.5826
highest occupied level (ev): 7.5826
! total energy = -14.44848670 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01760155 0.01760155 0.01760153
atom 2 type 1 force = -0.01760155 -0.01760155 -0.01760153
Total force = 0.043115 Total SCF correction = 0.000018
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1264092715 -0.1264092715 -0.1264092690
Si 0.1264092715 0.1264092715 0.1264092690
kinetic energy (Ekin) = 0.00054527 Ry
temperature = 57.39464288 K
Ekin + Etot (const) = -14.44794143 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.13E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44866851 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44866862 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.25E-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):
-4.7625 7.3125 7.3125 7.5613
highest occupied level (ev): 7.5613
! total energy = -14.44866862 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01565384 0.01565384 0.01565381
atom 2 type 1 force = -0.01565384 -0.01565384 -0.01565381
Total force = 0.038344 Total SCF correction = 0.000019
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1262061891 -0.1262061892 -0.1262061861
Si 0.1262061891 0.1262061892 0.1262061861
kinetic energy (Ekin) = 0.00072637 Ry
temperature = 76.45613009 K
Ekin + Etot (const) = -14.44794225 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44884896 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44884910 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-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):
-4.7622 7.3243 7.3243 7.5372
highest occupied level (ev): 7.5372
! total energy = -14.44884910 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 = 0.01343312 0.01343313 0.01343309
atom 2 type 1 force = -0.01343312 -0.01343313 -0.01343309
Total force = 0.032904 Total SCF correction = 0.000021
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1259824876 -0.1259824877 -0.1259824842
Si 0.1259824876 0.1259824877 0.1259824842
kinetic energy (Ekin) = 0.00090601 Ry
temperature = 95.36519379 K
Ekin + Etot (const) = -14.44794309 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.75E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44901578 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44901594 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-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):
-4.7618 7.3373 7.3373 7.5107
highest occupied level (ev): 7.5107
! total energy = -14.44901594 Ry
estimated scf accuracy < 3.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01097312 0.01097312 0.01097308
atom 2 type 1 force = -0.01097312 -0.01097312 -0.01097308
Total force = 0.026879 Total SCF correction = 0.000023
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1257419430 -0.1257419432 -0.1257419393
Si 0.1257419430 0.1257419432 0.1257419393
kinetic energy (Ekin) = 0.00107205 Ry
temperature = 112.84186034 K
Ekin + Etot (const) = -14.44794390 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.01E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44915754 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44915773 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 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7616 7.3514 7.3514 7.4823
highest occupied level (ev): 7.4823
! total energy = -14.44915774 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 = 0.00831158 0.00831159 0.00831154
atom 2 type 1 force = -0.00831158 -0.00831159 -0.00831154
Total force = 0.020359 Total SCF correction = 0.000025
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1254886406 -0.1254886408 -0.1254886366
Si 0.1254886406 0.1254886408 0.1254886366
kinetic energy (Ekin) = 0.00121311 Ry
temperature = 127.69047055 K
Ekin + Etot (const) = -14.44794462 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.23E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44926443 Ry
estimated scf accuracy < 0.00000182 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44926464 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 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3662 7.3662 7.4523
highest occupied level (ev): 7.4523
! total energy = -14.44926464 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 = 0.00549031 0.00549031 0.00549027
atom 2 type 1 force = -0.00549031 -0.00549031 -0.00549027
Total force = 0.013448 Total SCF correction = 0.000026
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1252269109 -0.1252269111 -0.1252269067
Si 0.1252269109 0.1252269111 0.1252269067
kinetic energy (Ekin) = 0.00131943 Ry
temperature = 138.88079637 K
Ekin + Etot (const) = -14.44794521 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44932887 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44932909 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-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):
-4.7613 7.3816 7.3816 7.4215
highest occupied level (ev): 7.4215
! total energy = -14.44932910 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 = 0.00255486 0.00255486 0.00255481
atom 2 type 1 force = -0.00255486 -0.00255486 -0.00255481
Total force = 0.006258 Total SCF correction = 0.000026
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1249612596 -0.1249612599 -0.1249612553
Si 0.1249612596 0.1249612599 0.1249612553
kinetic energy (Ekin) = 0.00138346 Ry
temperature = 145.62047381 K
Ekin + Etot (const) = -14.44794564 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44934613 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 0.3 secs
total energy = -14.44934635 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-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):
-4.7612 7.3902 7.3972 7.3972
highest occupied level (ev): 7.3972
! total energy = -14.44934636 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 = -0.00044609 -0.00044608 -0.00044621
atom 2 type 1 force = 0.00044609 0.00044608 0.00044621
Total force = 0.001093 Total SCF correction = 0.000026
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1246962931 -0.1246962933 -0.1246962888
Si 0.1246962931 0.1246962933 0.1246962888
kinetic energy (Ekin) = 0.00140049 Ry
temperature = 147.41342490 K
Ekin + Etot (const) = -14.44794587 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44931468 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.46E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44931489 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-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):
-4.7613 7.3590 7.4128 7.4128
highest occupied level (ev): 7.4128
! total energy = -14.44931490 Ry
estimated scf accuracy < 4.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00346101 -0.00346101 -0.00346106
atom 2 type 1 force = 0.00346101 0.00346101 0.00346106
Total force = 0.008478 Total SCF correction = 0.000026
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1244366390 -0.1244366393 -0.1244366348
Si 0.1244366390 0.1244366393 0.1244366348
kinetic energy (Ekin) = 0.00136901 Ry
temperature = 144.10000294 K
Ekin + Etot (const) = -14.44794589 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44923635 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 0.3 secs
total energy = -14.44923655 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 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3286 7.4282 7.4282
highest occupied level (ev): 7.4282
! total energy = -14.44923656 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 = -0.00643703 -0.00643703 -0.00643707
atom 2 type 1 force = 0.00643703 0.00643703 0.00643707
Total force = 0.015767 Total SCF correction = 0.000025
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1241868654 -0.1241868656 -0.1241868614
Si 0.1241868654 0.1241868656 0.1241868614
kinetic energy (Ekin) = 0.00129087 Ry
temperature = 135.87460622 K
Ekin + Etot (const) = -14.44794569 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 2.14E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44911631 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 0.3 secs
total energy = -14.44911650 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-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):
-4.7617 7.2993 7.4429 7.4429
highest occupied level (ev): 7.4429
! total energy = -14.44911650 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00932016 -0.00932015 -0.00932020
atom 2 type 1 force = 0.00932016 0.00932015 0.00932020
Total force = 0.022830 Total SCF correction = 0.000024
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1239513976 -0.1239513979 -0.1239513939
Si 0.1239513976 0.1239513979 0.1239513939
kinetic energy (Ekin) = 0.00117120 Ry
temperature = 123.27887281 K
Ekin + Etot (const) = -14.44794530 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.90E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44896273 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44896289 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 0.3 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 = -14.44896290 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 = -0.01205667 -0.01205667 -0.01205671
atom 2 type 1 force = 0.01205667 0.01205667 0.01205671
Total force = 0.029533 Total SCF correction = 0.000022
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1237344362 -0.1237344365 -0.1237344329
Si 0.1237344362 0.1237344365 0.1237344329
kinetic energy (Ekin) = 0.00101816 Ry
temperature = 107.17021264 K
Ekin + Etot (const) = -14.44794474 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.61E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44878627 Ry
estimated scf accuracy < 0.00000131 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44878641 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-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):
-4.7623 7.2464 7.4697 7.4697
highest occupied level (ev): 7.4697
! total energy = -14.44878641 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01459421 -0.01459421 -0.01459425
atom 2 type 1 force = 0.01459421 0.01459421 0.01459425
Total force = 0.035748 Total SCF correction = 0.000020
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1235398761 -0.1235398764 -0.1235398731
Si 0.1235398761 0.1235398764 0.1235398731
kinetic energy (Ekin) = 0.00084237 Ry
temperature = 88.66618270 K
Ekin + Etot (const) = -14.44794405 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.29E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44859935 Ry
estimated scf accuracy < 0.00000105 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44859946 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 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2238 7.4813 7.4813
highest occupied level (ev): 7.4813
! total energy = -14.44859946 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 = -0.01688301 -0.01688301 -0.01688305
atom 2 type 1 force = 0.01688301 0.01688301 0.01688305
Total force = 0.041355 Total SCF correction = 0.000018
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1233712304 -0.1233712307 -0.1233712279
Si 0.1233712304 0.1233712307 0.1233712279
kinetic energy (Ekin) = 0.00065618 Ry
temperature = 69.06821904 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 wave-functions extrapolation
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 = 9.68E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44841526 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.84E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44841534 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.62E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2041 7.4913 7.4913
highest occupied level (ev): 7.4913
! total energy = -14.44841535 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01887715 -0.01887714 -0.01887717
atom 2 type 1 force = 0.01887715 0.01887714 0.01887717
Total force = 0.046239 Total SCF correction = 0.000015
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1232315601 -0.1232315603 -0.1232315580
Si 0.1232315601 0.1232315603 0.1232315580
kinetic energy (Ekin) = 0.00047283 Ry
temperature = 49.76965546 K
Ekin + Etot (const) = -14.44794251 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.51E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44824722 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44824727 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.08E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.1879 7.4996 7.4996
highest occupied level (ev): 7.4996
! total energy = -14.44824727 Ry
estimated scf accuracy < 9.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02053596 -0.02053596 -0.02053598
atom 2 type 1 force = 0.02053596 0.02053596 0.02053598
Total force = 0.050303 Total SCF correction = 0.000014
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231234113 -0.1231234115 -0.1231234098
Si 0.1231234113 0.1231234115 0.1231234098
kinetic energy (Ekin) = 0.00030548 Ry
temperature = 32.15450974 K
Ekin + Etot (const) = -14.44794179 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44810736 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44810739 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1753 7.5061 7.5061
highest occupied level (ev): 7.5061
! total energy = -14.44810739 Ry
estimated scf accuracy < 5.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02182464 -0.02182464 -0.02182466
atom 2 type 1 force = 0.02182464 0.02182464 0.02182466
Total force = 0.053459 Total SCF correction = 0.000010
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230487621 -0.1230487623 -0.1230487611
Si 0.1230487621 0.1230487623 0.1230487611
kinetic energy (Ekin) = 0.00016621 Ry
temperature = 17.49503214 K
Ekin + Etot (const) = -14.44794118 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.86E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44800584 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44800586 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1667 7.5105 7.5105
highest occupied level (ev): 7.5105
! total energy = -14.44800586 Ry
estimated scf accuracy < 2.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02271619 -0.02271619 -0.02271620
atom 2 type 1 force = 0.02271619 0.02271619 0.02271620
Total force = 0.055643 Total SCF correction = 0.000007
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230089809 -0.1230089811 -0.1230089805
Si 0.1230089809 0.1230089811 0.1230089805
kinetic energy (Ekin) = 0.00006513 Ry
temperature = 6.85572561 K
Ekin + Etot (const) = -14.44794072 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.28E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44795008 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.38E-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 7.1620 7.5129 7.5129
highest occupied level (ev): 7.5129
! total energy = -14.44795009 Ry
estimated scf accuracy < 3.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02319487 -0.02319487 -0.02319487
atom 2 type 1 force = 0.02319487 0.02319487 0.02319487
Total force = 0.056816 Total SCF correction = 0.000005
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230048025 -0.1230048027 -0.1230048027
Si 0.1230048025 0.1230048027 0.1230048027
kinetic energy (Ekin) = 0.00000961 Ry
temperature = 1.01174824 K
Ekin + Etot (const) = -14.44794047 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.24E-12, 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 7.1616 7.5131 7.5131
highest occupied level (ev): 7.5131
! total energy = -14.44794416 Ry
estimated scf accuracy < 4.1E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02324161 -0.02324161 -0.02324161
atom 2 type 1 force = 0.02324161 0.02324161 0.02324161
Total force = 0.056930 Total SCF correction = 0.000003
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1230362987 -0.1230362988 -0.1230362994
Si 0.1230362987 0.1230362988 0.1230362994
kinetic energy (Ekin) = 0.00000371 Ry
temperature = 0.39072966 K
Ekin + Etot (const) = -14.44794045 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing config-only to output data dir ./pwscf.save/ :
XML data file
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.36E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44798851 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.50E-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):
-4.7638 7.1653 7.5112 7.5112
highest occupied level (ev): 7.5112
! total energy = -14.44798851 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02285924 -0.02285924 -0.02285923
atom 2 type 1 force = 0.02285924 0.02285924 0.02285923
Total force = 0.055993 Total SCF correction = 0.000006
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.1231028825 -0.1231028826 -0.1231028838
Si 0.1231028825 0.1231028826 0.1231028838
kinetic energy (Ekin) = 0.00004785 Ry
temperature = 5.03659731 K
Ekin + Etot (const) = -14.44794066 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 : 0.10s CPU 0.12s WALL ( 50 calls)
update_pot : 0.01s 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 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.06s CPU 0.07s WALL ( 196 calls)
sum_band : 0.01s CPU 0.02s WALL ( 196 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 197 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 196 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 443 calls)
cegterg : 0.05s CPU 0.06s WALL ( 196 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 399 calls)
h_psi : 0.04s CPU 0.04s WALL ( 498 calls)
g_psi : 0.00s CPU 0.00s WALL ( 301 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 498 calls)
vloc_psi : 0.03s CPU 0.04s WALL ( 498 calls)
0.00s GPU ( 498 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 498 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 746 calls)
fft : 0.02s CPU 0.02s WALL ( 739 calls)
ffts : 0.00s CPU 0.00s WALL ( 196 calls)
fftw : 0.03s CPU 0.04s WALL ( 4258 calls)
davcio : 0.00s CPU 0.00s WALL ( 192 calls)
Parallel routines
PWSCF : 0.38s CPU 0.42s WALL
This run was terminated on: 18: 0:12 23Jan2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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