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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 8
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from md-pot_extrap2.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 121 121 31 869 869 113
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
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 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/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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 > 0.74 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 0.7 Mb
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 = -14.43210225 Ry
Harris-Foulkes estimate = -14.55434296 Ry
estimated scf accuracy < 0.32483609 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.06E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44687979 Ry
Harris-Foulkes estimate = -14.44915621 Ry
estimated scf accuracy < 0.01104147 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44790249 Ry
Harris-Foulkes estimate = -14.44786986 Ry
estimated scf accuracy < 0.00019990 Ry
iteration # 4 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.50E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793341 Ry
Harris-Foulkes estimate = -14.44793322 Ry
estimated scf accuracy < 0.00000435 Ry
iteration # 5 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.43E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793716 Ry
Harris-Foulkes estimate = -14.44793752 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 6 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793726 Ry
Harris-Foulkes estimate = -14.44793727 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793732 Ry
Harris-Foulkes estimate = -14.44793736 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 8 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44793732 Ry
Harris-Foulkes estimate = -14.44793733 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44793732 Ry
Harris-Foulkes estimate = -14.44793737 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 10 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1610 7.5134 7.5134
highest occupied level (ev): 7.5134
! total energy = -14.44793733 Ry
Harris-Foulkes estimate = -14.44793734 Ry
estimated scf accuracy < 7.9E-09 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02329815 -0.02329818 -0.02329844
atom 2 type 1 force = 0.02329815 0.02329818 0.02329844
Total force = 0.057069 Total SCF correction = 0.000004
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 -0.123017881 -0.123017881 -0.123017881
Si 0.123017881 0.123017881 0.123017881
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -14.44793733 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 0.9 Mb
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 = 1.61E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44796266 Ry
Harris-Foulkes estimate = -14.44796267 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.60E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44796266 Ry
Harris-Foulkes estimate = -14.44796267 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1631 7.5123 7.5123
highest occupied level (ev): 7.5123
! total energy = -14.44796266 Ry
Harris-Foulkes estimate = -14.44796266 Ry
estimated scf accuracy < 6.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02308264 -0.02308255 -0.02308267
atom 2 type 1 force = 0.02308264 0.02308255 0.02308267
Total force = 0.056541 Total SCF correction = 0.000005
Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123071192 -0.123071192 -0.123071192
Si 0.123071192 0.123071192 0.123071192
kinetic energy (Ekin) = 0.00002521 Ry
temperature = 2.65359889 K
Ekin + Etot (const) = -14.44793745 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
first order charge density extrapolation
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.91E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44803679 Ry
Harris-Foulkes estimate = -14.44803679 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.16E-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 7.1694 7.5091 7.5091
highest occupied level (ev): 7.5091
! total energy = -14.44803679 Ry
Harris-Foulkes estimate = -14.44803679 Ry
estimated scf accuracy < 3.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02244208 -0.02244171 -0.02244166
atom 2 type 1 force = 0.02244208 0.02244171 0.02244166
Total force = 0.054971 Total SCF correction = 0.000013
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123158950 -0.123158950 -0.123158950
Si 0.123158950 0.123158950 0.123158950
kinetic energy (Ekin) = 0.00009899 Ry
temperature = 10.41930179 K
Ekin + Etot (const) = -14.44793780 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 0.9 Mb
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 = 4.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.1795 7.5039 7.5039
highest occupied level (ev): 7.5039
! total energy = -14.44815429 Ry
Harris-Foulkes estimate = -14.44815430 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02139726 -0.02139745 -0.02139871
atom 2 type 1 force = 0.02139726 0.02139745 0.02139871
Total force = 0.052414 Total SCF correction = 0.000014
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123279552 -0.123279551 -0.123279554
Si 0.123279552 0.123279551 0.123279554
kinetic energy (Ekin) = 0.00021595 Ry
temperature = 22.73027210 K
Ekin + Etot (const) = -14.44793835 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 0.9 Mb
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 = 9.04E-11, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44830662 Ry
Harris-Foulkes estimate = -14.44830662 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7632 7.1935 7.4967 7.4967
highest occupied level (ev): 7.4967
! total energy = -14.44830662 Ry
Harris-Foulkes estimate = -14.44830662 Ry
estimated scf accuracy < 3.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01996140 -0.01996124 -0.01996098
atom 2 type 1 force = 0.01996140 0.01996124 0.01996098
Total force = 0.048895 Total SCF correction = 0.000024
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123430794 -0.123430792 -0.123430797
Si 0.123430794 0.123430792 0.123430797
kinetic energy (Ekin) = 0.00036759 Ry
temperature = 38.69134545 K
Ekin + Etot (const) = -14.44793904 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.28E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44848272 Ry
Harris-Foulkes estimate = -14.44848273 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.86E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44848272 Ry
Harris-Foulkes estimate = -14.44848273 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7629 7.2111 7.4877 7.4877
highest occupied level (ev): 7.4877
! total energy = -14.44848272 Ry
Harris-Foulkes estimate = -14.44848272 Ry
estimated scf accuracy < 1.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01816699 -0.01816661 -0.01816687
atom 2 type 1 force = 0.01816699 0.01816661 0.01816687
Total force = 0.044499 Total SCF correction = 0.000001
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123609921 -0.123609918 -0.123609925
Si 0.123609921 0.123609918 0.123609925
kinetic energy (Ekin) = 0.00054289 Ry
temperature = 57.14403911 K
Ekin + Etot (const) = -14.44793983 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 0.9 Mb
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 = 2.24E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.2320 7.4771 7.4771
highest occupied level (ev): 7.4771
! total energy = -14.44866990 Ry
Harris-Foulkes estimate = -14.44866991 Ry
estimated scf accuracy < 8.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01605175 -0.01605150 -0.01605295
atom 2 type 1 force = 0.01605175 0.01605150 0.01605295
Total force = 0.039319 Total SCF correction = 0.000040
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123813687 -0.123813682 -0.123813694
Si 0.123813687 0.123813682 0.123813694
kinetic energy (Ekin) = 0.00072924 Ry
temperature = 76.75865756 K
Ekin + Etot (const) = -14.44794066 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.21E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44885477 Ry
Harris-Foulkes estimate = -14.44885480 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.46E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44885478 Ry
Harris-Foulkes estimate = -14.44885478 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-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):
-4.7622 7.2558 7.4650 7.4650
highest occupied level (ev): 7.4650
! total energy = -14.44885478 Ry
Harris-Foulkes estimate = -14.44885478 Ry
estimated scf accuracy < 8.7E-11 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01365898 -0.01365923 -0.01365916
atom 2 type 1 force = 0.01365898 0.01365923 0.01365916
Total force = 0.033458 Total SCF correction = 0.000002
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124038418 -0.124038412 -0.124038428
Si 0.124038418 0.124038412 0.124038428
kinetic energy (Ekin) = 0.00091330 Ry
temperature = 96.13246823 K
Ekin + Etot (const) = -14.44794148 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 0.9 Mb
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 = 2.09E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44902425 Ry
Harris-Foulkes estimate = -14.44902426 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-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):
-4.7618 7.2821 7.4516 7.4516
highest occupied level (ev): 7.4516
! total energy = -14.44902425 Ry
Harris-Foulkes estimate = -14.44902425 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01103647 -0.01103669 -0.01103646
atom 2 type 1 force = 0.01103647 0.01103669 0.01103646
Total force = 0.027034 Total SCF correction = 0.000028
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124280090 -0.124280083 -0.124280103
Si 0.124280090 0.124280083 0.124280103
kinetic energy (Ekin) = 0.00108204 Ry
temperature = 113.89321637 K
Ekin + Etot (const) = -14.44794222 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 0.9 Mb
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 = 2.92E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44916645 Ry
Harris-Foulkes estimate = -14.44916647 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7616 7.3104 7.4373 7.4373
highest occupied level (ev): 7.4373
! total energy = -14.44916646 Ry
Harris-Foulkes estimate = -14.44916646 Ry
estimated scf accuracy < 7.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00823470 -0.00823490 -0.00823475
atom 2 type 1 force = 0.00823470 0.00823490 0.00823475
Total force = 0.020171 Total SCF correction = 0.000040
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124534401 -0.124534394 -0.124534417
Si 0.124534401 0.124534394 0.124534417
kinetic energy (Ekin) = 0.00122364 Ry
temperature = 128.79805444 K
Ekin + Etot (const) = -14.44794282 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 0.9 Mb
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 = 2.41E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44927159 Ry
Harris-Foulkes estimate = -14.44927160 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3402 7.4223 7.4223
highest occupied level (ev): 7.4223
! total energy = -14.44927160 Ry
Harris-Foulkes estimate = -14.44927160 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00530670 -0.00530673 -0.00530652
atom 2 type 1 force = 0.00530670 0.00530673 0.00530652
Total force = 0.012999 Total SCF correction = 0.000034
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124796858 -0.124796850 -0.124796877
Si 0.124796858 0.124796850 0.124796877
kinetic energy (Ekin) = 0.00132835 Ry
temperature = 139.81938494 K
Ekin + Etot (const) = -14.44794325 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 0.9 Mb
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 = 1.64E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3710 7.4068 7.4068
highest occupied level (ev): 7.4068
! total energy = -14.44933259 Ry
Harris-Foulkes estimate = -14.44933259 Ry
estimated scf accuracy < 6.0E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00230722 -0.00230722 -0.00230716
atom 2 type 1 force = 0.00230722 0.00230722 0.00230716
Total force = 0.005651 Total SCF correction = 0.000034
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125062856 -0.125062848 -0.125062878
Si 0.125062856 0.125062848 0.125062878
kinetic energy (Ekin) = 0.00138911 Ry
temperature = 146.21496494 K
Ekin + Etot (const) = -14.44794348 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.87E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44934549 Ry
Harris-Foulkes estimate = -14.44934553 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.85E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44934550 Ry
Harris-Foulkes estimate = -14.44934552 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.38E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3912 7.3912 7.4023
highest occupied level (ev): 7.4023
! total energy = -14.44934551 Ry
Harris-Foulkes estimate = -14.44934551 Ry
estimated scf accuracy < 4.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00071223 0.00071200 0.00071233
atom 2 type 1 force = -0.00071223 -0.00071200 -0.00071233
Total force = 0.001744 Total SCF correction = 0.000008
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125327761 -0.125327753 -0.125327786
Si 0.125327761 0.125327753 0.125327786
kinetic energy (Ekin) = 0.00140201 Ry
temperature = 147.57288257 K
Ekin + Etot (const) = -14.44794350 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 0.9 Mb
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 = 2.45E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44930981 Ry
Harris-Foulkes estimate = -14.44930982 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3756 7.3756 7.4335
highest occupied level (ev): 7.4335
! total energy = -14.44930981 Ry
Harris-Foulkes estimate = -14.44930982 Ry
estimated scf accuracy < 8.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00369628 0.00369556 0.00369635
atom 2 type 1 force = -0.00369628 -0.00369556 -0.00369635
Total force = 0.009053 Total SCF correction = 0.000033
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125586993 -0.125586985 -0.125587020
Si 0.125586993 0.125586985 0.125587020
kinetic energy (Ekin) = 0.00136650 Ry
temperature = 143.83520752 K
Ekin + Etot (const) = -14.44794332 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.09E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44922829 Ry
Harris-Foulkes estimate = -14.44922833 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.91E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44922831 Ry
Harris-Foulkes estimate = -14.44922833 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.13E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3604 7.3604 7.4641
highest occupied level (ev): 7.4641
! total energy = -14.44922831 Ry
Harris-Foulkes estimate = -14.44922831 Ry
estimated scf accuracy < 3.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00659626 0.00659570 0.00659615
atom 2 type 1 force = -0.00659626 -0.00659570 -0.00659615
Total force = 0.016157 Total SCF correction = 0.000003
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125836100 -0.125836094 -0.125836130
Si 0.125836100 0.125836094 0.125836130
kinetic energy (Ekin) = 0.00128537 Ry
temperature = 135.29535232 K
Ekin + Etot (const) = -14.44794295 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 0.9 Mb
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 = 2.19E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44910688 Ry
Harris-Foulkes estimate = -14.44910689 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.3458 7.3458 7.4935
highest occupied level (ev): 7.4935
! total energy = -14.44910688 Ry
Harris-Foulkes estimate = -14.44910689 Ry
estimated scf accuracy < 5.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00936207 0.00936220 0.00936259
atom 2 type 1 force = -0.00936207 -0.00936220 -0.00936259
Total force = 0.022933 Total SCF correction = 0.000032
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126070836 -0.126070832 -0.126070868
Si 0.126070836 0.126070832 0.126070868
kinetic energy (Ekin) = 0.00116448 Ry
temperature = 122.57070685 K
Ekin + Etot (const) = -14.44794241 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.47E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44895404 Ry
Harris-Foulkes estimate = -14.44895408 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.15E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44895405 Ry
Harris-Foulkes estimate = -14.44895407 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.09E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.3321 7.3321 7.5213
highest occupied level (ev): 7.5213
! total energy = -14.44895406 Ry
Harris-Foulkes estimate = -14.44895406 Ry
estimated scf accuracy < 5.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01195320 0.01195315 0.01195358
atom 2 type 1 force = -0.01195320 -0.01195315 -0.01195358
Total force = 0.029280 Total SCF correction = 0.000002
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126287225 -0.126287222 -0.126287258
Si 0.126287225 0.126287222 0.126287258
kinetic energy (Ekin) = 0.00101231 Ry
temperature = 106.55442374 K
Ekin + Etot (const) = -14.44794175 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 0.9 Mb
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 = 1.60E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44878037 Ry
Harris-Foulkes estimate = -14.44878038 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.3195 7.3195 7.5470
highest occupied level (ev): 7.5470
! total energy = -14.44878038 Ry
Harris-Foulkes estimate = -14.44878038 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01432616 0.01432621 0.01432662
atom 2 type 1 force = -0.01432616 -0.01432621 -0.01432662
Total force = 0.035092 Total SCF correction = 0.000028
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126481624 -0.126481623 -0.126481658
Si 0.126481624 0.126481623 0.126481658
kinetic energy (Ekin) = 0.00083938 Ry
temperature = 88.35112531 K
Ekin + Etot (const) = -14.44794100 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.01E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44859766 Ry
Harris-Foulkes estimate = -14.44859767 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.96E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44859766 Ry
Harris-Foulkes estimate = -14.44859767 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7626 7.3082 7.3082 7.5700
highest occupied level (ev): 7.5700
! total energy = -14.44859766 Ry
Harris-Foulkes estimate = -14.44859766 Ry
estimated scf accuracy < 5.5E-11 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01644702 0.01644710 0.01644750
atom 2 type 1 force = -0.01644702 -0.01644710 -0.01644750
Total force = 0.040287 Total SCF correction = 0.000003
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126650778 -0.126650778 -0.126650812
Si 0.126650778 0.126650778 0.126650812
kinetic energy (Ekin) = 0.00065744 Ry
temperature = 69.20079045 K
Ekin + Etot (const) = -14.44794023 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.51E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2984 7.2984 7.5901
highest occupied level (ev): 7.5901
! total energy = -14.44841824 Ry
Harris-Foulkes estimate = -14.44841824 Ry
estimated scf accuracy < 5.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01828246 0.01828250 0.01828288
atom 2 type 1 force = -0.01828246 -0.01828250 -0.01828288
Total force = 0.044783 Total SCF correction = 0.000035
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126791869 -0.126791871 -0.126791903
Si 0.126791869 0.126791871 0.126791903
kinetic energy (Ekin) = 0.00047877 Ry
temperature = 50.39469706 K
Ekin + Etot (const) = -14.44793946 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.14E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44825408 Ry
Harris-Foulkes estimate = -14.44825410 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.91E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44825409 Ry
Harris-Foulkes estimate = -14.44825410 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7632 7.2902 7.2902 7.6069
highest occupied level (ev): 7.6069
! total energy = -14.44825409 Ry
Harris-Foulkes estimate = -14.44825409 Ry
estimated scf accuracy < 3.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01980919 0.01980928 0.01980963
atom 2 type 1 force = -0.01980919 -0.01980928 -0.01980963
Total force = 0.048523 Total SCF correction = 0.000002
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126902555 -0.126902558 -0.126902586
Si 0.126902555 0.126902558 0.126902586
kinetic energy (Ekin) = 0.00031532 Ry
temperature = 33.18978531 K
Ekin + Etot (const) = -14.44793877 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 0.9 Mb
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-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44811613 Ry
Harris-Foulkes estimate = -14.44811614 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.2838 7.2838 7.6201
highest occupied level (ev): 7.6201
! total energy = -14.44811613 Ry
Harris-Foulkes estimate = -14.44811613 Ry
estimated scf accuracy < 7.8E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02100181 0.02100187 0.02100220
atom 2 type 1 force = -0.02100181 -0.02100187 -0.02100220
Total force = 0.051444 Total SCF correction = 0.000032
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126981003 -0.126981008 -0.126981033
Si 0.126981003 0.126981008 0.126981033
kinetic energy (Ekin) = 0.00017793 Ry
temperature = 18.72885015 K
Ekin + Etot (const) = -14.44793820 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 0.9 Mb
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 = 3.57E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44801345 Ry
Harris-Foulkes estimate = -14.44801349 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.21E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44801346 Ry
Harris-Foulkes estimate = -14.44801349 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.02E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.2792 7.2792 7.6294
highest occupied level (ev): 7.6294
! total energy = -14.44801347 Ry
Harris-Foulkes estimate = -14.44801347 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 = 0.02184566 0.02184569 0.02184600
atom 2 type 1 force = -0.02184566 -0.02184569 -0.02184600
Total force = 0.053511 Total SCF correction = 0.000005
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127025920 -0.127025926 -0.127025948
Si 0.127025920 0.127025926 0.127025948
kinetic energy (Ekin) = 0.00007570 Ry
temperature = 7.96813048 K
Ekin + Etot (const) = -14.44793777 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.07E-11, avg # of iterations = 5.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2766 7.2766 7.6348
highest occupied level (ev): 7.6348
! total energy = -14.44795288 Ry
Harris-Foulkes estimate = -14.44795288 Ry
estimated scf accuracy < 6.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02232642 0.02232654 0.02232679
atom 2 type 1 force = -0.02232642 -0.02232654 -0.02232679
Total force = 0.054689 Total SCF correction = 0.000011
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127036567 -0.127036574 -0.127036592
Si 0.127036567 0.127036574 0.127036592
kinetic energy (Ekin) = 0.00001536 Ry
temperature = 1.61637694 K
Ekin + Etot (const) = -14.44793752 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 0.9 Mb
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 = 7.36E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44793831 Ry
Harris-Foulkes estimate = -14.44793833 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.96E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44793831 Ry
Harris-Foulkes estimate = -14.44793834 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.96E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2760 7.2760 7.6360
highest occupied level (ev): 7.6360
! total energy = -14.44793832 Ry
Harris-Foulkes estimate = -14.44793832 Ry
estimated scf accuracy < 4.8E-11 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02244189 0.02244196 0.02244217
atom 2 type 1 force = -0.02244189 -0.02244196 -0.02244217
Total force = 0.054971 Total SCF correction = 0.000002
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127012767 -0.127012775 -0.127012788
Si 0.127012767 0.127012775 0.127012788
kinetic energy (Ekin) = 0.00000086 Ry
temperature = 0.09059622 K
Ekin + Etot (const) = -14.44793746 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 0.9 Mb
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 = 3.77E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44797072 Ry
Harris-Foulkes estimate = -14.44797079 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44797074 Ry
Harris-Foulkes estimate = -14.44797080 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2774 7.2774 7.6332
highest occupied level (ev): 7.6332
! total energy = -14.44797076 Ry
Harris-Foulkes estimate = -14.44797076 Ry
estimated scf accuracy < 1.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02218650 0.02218656 0.02218672
atom 2 type 1 force = -0.02218650 -0.02218656 -0.02218672
Total force = 0.054346 Total SCF correction = 0.000003
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126954913 -0.126954921 -0.126954930
Si 0.126954913 0.126954921 0.126954930
kinetic energy (Ekin) = 0.00003317 Ry
temperature = 3.49105172 K
Ekin + Etot (const) = -14.44793760 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 0.9 Mb
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 = 1.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.2807 7.2807 7.6263
highest occupied level (ev): 7.6263
! total energy = -14.44804807 Ry
Harris-Foulkes estimate = -14.44804807 Ry
estimated scf accuracy < 7.5E-11 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02156573 0.02156581 0.02156592
atom 2 type 1 force = -0.02156573 -0.02156581 -0.02156592
Total force = 0.052825 Total SCF correction = 0.000002
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126863956 -0.126863964 -0.126863968
Si 0.126863956 0.126863964 0.126863968
kinetic energy (Ekin) = 0.00011016 Ry
temperature = 11.59474463 K
Ekin + Etot (const) = -14.44793791 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 0.9 Mb
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 = 2.82E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.2860 7.2860 7.6155
highest occupied level (ev): 7.6155
! total energy = -14.44816516 Ry
Harris-Foulkes estimate = -14.44816516 Ry
estimated scf accuracy < 3.3E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02058677 0.02058691 0.02058696
atom 2 type 1 force = -0.02058677 -0.02058691 -0.02058696
Total force = 0.050427 Total SCF correction = 0.000007
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126741399 -0.126741408 -0.126741407
Si 0.126741399 0.126741408 0.126741407
kinetic energy (Ekin) = 0.00022677 Ry
temperature = 23.86899537 K
Ekin + Etot (const) = -14.44793840 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 0.9 Mb
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-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2931 7.2931 7.6009
highest occupied level (ev): 7.6009
! total energy = -14.44831432 Ry
Harris-Foulkes estimate = -14.44831433 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01926534 0.01926557 0.01926552
atom 2 type 1 force = -0.01926534 -0.01926557 -0.01926552
Total force = 0.047191 Total SCF correction = 0.000022
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126589271 -0.126589280 -0.126589275
Si 0.126589271 0.126589280 0.126589275
kinetic energy (Ekin) = 0.00037531 Ry
temperature = 39.50478269 K
Ekin + Etot (const) = -14.44793901 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.4 secs
per-process dynamical memory: 0.9 Mb
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 = 2.93E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44848567 Ry
Harris-Foulkes estimate = -14.44848569 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.01E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.3019 7.3019 7.5828
highest occupied level (ev): 7.5828
! total energy = -14.44848568 Ry
Harris-Foulkes estimate = -14.44848568 Ry
estimated scf accuracy < 9.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01761709 0.01761752 0.01761744
atom 2 type 1 force = -0.01761709 -0.01761752 -0.01761744
Total force = 0.043154 Total SCF correction = 0.000042
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126410102 -0.126410111 -0.126410101
Si 0.126410102 0.126410111 0.126410101
kinetic energy (Ekin) = 0.00054596 Ry
temperature = 57.46670519 K
Ekin + Etot (const) = -14.44793972 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.42E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44866779 Ry
Harris-Foulkes estimate = -14.44866784 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44866781 Ry
Harris-Foulkes estimate = -14.44866784 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.3124 7.3124 7.5615
highest occupied level (ev): 7.5615
! total energy = -14.44866782 Ry
Harris-Foulkes estimate = -14.44866782 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 = 0.01566780 0.01566802 0.01566787
atom 2 type 1 force = -0.01566780 -0.01566802 -0.01566787
Total force = 0.038378 Total SCF correction = 0.000003
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126206884 -0.126206892 -0.126206877
Si 0.126206884 0.126206892 0.126206877
kinetic energy (Ekin) = 0.00072733 Ry
temperature = 76.55764250 K
Ekin + Etot (const) = -14.44794049 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 0.9 Mb
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 = 2.07E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44884853 Ry
Harris-Foulkes estimate = -14.44884854 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.74E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7622 7.3242 7.3242 7.5375
highest occupied level (ev): 7.5375
! total energy = -14.44884853 Ry
Harris-Foulkes estimate = -14.44884853 Ry
estimated scf accuracy < 9.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01344761 0.01344779 0.01344746
atom 2 type 1 force = -0.01344761 -0.01344779 -0.01344746
Total force = 0.032940 Total SCF correction = 0.000034
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125983025 -0.125983031 -0.125983013
Si 0.125983025 0.125983031 0.125983013
kinetic energy (Ekin) = 0.00090728 Ry
temperature = 95.49816273 K
Ekin + Etot (const) = -14.44794125 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.6 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.18E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44901556 Ry
Harris-Foulkes estimate = -14.44901560 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.66E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44901558 Ry
Harris-Foulkes estimate = -14.44901560 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.00E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7618 7.3372 7.3372 7.5109
highest occupied level (ev): 7.5109
! total energy = -14.44901558 Ry
Harris-Foulkes estimate = -14.44901558 Ry
estimated scf accuracy < 3.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01098650 0.01098612 0.01098552
atom 2 type 1 force = -0.01098650 -0.01098612 -0.01098552
Total force = 0.026910 Total SCF correction = 0.000005
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125742302 -0.125742307 -0.125742286
Si 0.125742302 0.125742307 0.125742286
kinetic energy (Ekin) = 0.00107362 Ry
temperature = 113.00698143 K
Ekin + Etot (const) = -14.44794197 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.6 secs
per-process dynamical memory: 0.9 Mb
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-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44915755 Ry
Harris-Foulkes estimate = -14.44915756 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7616 7.3513 7.3513 7.4825
highest occupied level (ev): 7.4825
! total energy = -14.44915755 Ry
Harris-Foulkes estimate = -14.44915756 Ry
estimated scf accuracy < 9.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00832316 0.00832299 0.00832263
atom 2 type 1 force = -0.00832316 -0.00832299 -0.00832263
Total force = 0.020387 Total SCF correction = 0.000022
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125488803 -0.125488808 -0.125488784
Si 0.125488803 0.125488808 0.125488784
kinetic energy (Ekin) = 0.00121497 Ry
temperature = 127.88540687 K
Ekin + Etot (const) = -14.44794258 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.54E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44926453 Ry
Harris-Foulkes estimate = -14.44926463 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44926456 Ry
Harris-Foulkes estimate = -14.44926463 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3661 7.3662 7.4525
highest occupied level (ev): 7.4525
! total energy = -14.44926458 Ry
Harris-Foulkes estimate = -14.44926459 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00549933 0.00549907 0.00549864
atom 2 type 1 force = -0.00549933 -0.00549907 -0.00549864
Total force = 0.013470 Total SCF correction = 0.000009
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125226863 -0.125226868 -0.125226843
Si 0.125226863 0.125226868 0.125226843
kinetic energy (Ekin) = 0.00132152 Ry
temperature = 139.10071401 K
Ekin + Etot (const) = -14.44794307 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.94E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44932909 Ry
Harris-Foulkes estimate = -14.44932912 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.81E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44932910 Ry
Harris-Foulkes estimate = -14.44932911 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3815 7.3815 7.4216
highest occupied level (ev): 7.4216
! total energy = -14.44932910 Ry
Harris-Foulkes estimate = -14.44932911 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00256275 0.00256241 0.00256209
atom 2 type 1 force = -0.00256275 -0.00256241 -0.00256209
Total force = 0.006277 Total SCF correction = 0.000009
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124960990 -0.124960995 -0.124960968
Si 0.124960990 0.124960995 0.124960968
kinetic energy (Ekin) = 0.00138573 Ry
temperature = 145.85947950 K
Ekin + Etot (const) = -14.44794337 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.52E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44934634 Ry
Harris-Foulkes estimate = -14.44934636 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.90E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44934635 Ry
Harris-Foulkes estimate = -14.44934636 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.69E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3903 7.3972 7.3972
highest occupied level (ev): 7.3972
! total energy = -14.44934635 Ry
Harris-Foulkes estimate = -14.44934635 Ry
estimated scf accuracy < 7.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00044147 -0.00044145 -0.00044167
atom 2 type 1 force = 0.00044147 0.00044145 0.00044167
Total force = 0.001082 Total SCF correction = 0.000006
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124695794 -0.124695800 -0.124695772
Si 0.124695794 0.124695800 0.124695772
kinetic energy (Ekin) = 0.00140288 Ry
temperature = 147.66428723 K
Ekin + Etot (const) = -14.44794348 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 0.9 Mb
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 = 1.94E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44931479 Ry
Harris-Foulkes estimate = -14.44931480 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.80E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44931479 Ry
Harris-Foulkes estimate = -14.44931480 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.69E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3591 7.4128 7.4128
highest occupied level (ev): 7.4128
! total energy = -14.44931479 Ry
Harris-Foulkes estimate = -14.44931479 Ry
estimated scf accuracy < 1.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00345890 -0.00345859 -0.00345922
atom 2 type 1 force = 0.00345890 0.00345859 0.00345922
Total force = 0.008473 Total SCF correction = 0.000003
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124435907 -0.124435913 -0.124435885
Si 0.124435907 0.124435913 0.124435885
kinetic energy (Ekin) = 0.00137142 Ry
temperature = 144.35370545 K
Ekin + Etot (const) = -14.44794337 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 0.9 Mb
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-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3286 7.4281 7.4281
highest occupied level (ev): 7.4281
! total energy = -14.44923627 Ry
Harris-Foulkes estimate = -14.44923627 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00643828 -0.00643841 -0.00643792
atom 2 type 1 force = 0.00643828 0.00643841 0.00643792
Total force = 0.015770 Total SCF correction = 0.000025
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124185903 -0.124185909 -0.124185881
Si 0.124185903 0.124185909 0.124185881
kinetic energy (Ekin) = 0.00129322 Ry
temperature = 136.12175879 K
Ekin + Etot (const) = -14.44794305 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 0.9 Mb
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 = 2.92E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44911594 Ry
Harris-Foulkes estimate = -14.44911596 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.83E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44911595 Ry
Harris-Foulkes estimate = -14.44911596 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.49E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.2993 7.4429 7.4429
highest occupied level (ev): 7.4429
! total energy = -14.44911595 Ry
Harris-Foulkes estimate = -14.44911595 Ry
estimated scf accuracy < 2.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00932403 -0.00932415 -0.00932414
atom 2 type 1 force = 0.00932403 0.00932415 0.00932414
Total force = 0.022839 Total SCF correction = 0.000003
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123950210 -0.123950217 -0.123950188
Si 0.123950210 0.123950217 0.123950188
kinetic energy (Ekin) = 0.00117340 Ry
temperature = 123.51032520 K
Ekin + Etot (const) = -14.44794255 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 1.0 Mb
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 = 1.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.2717 7.4569 7.4569
highest occupied level (ev): 7.4569
! total energy = -14.44896202 Ry
Harris-Foulkes estimate = -14.44896202 Ry
estimated scf accuracy < 5.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01206398 -0.01206383 -0.01206439
atom 2 type 1 force = 0.01206398 0.01206383 0.01206439
Total force = 0.029551 Total SCF correction = 0.000033
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123733035 -0.123733043 -0.123733013
Si 0.123733035 0.123733043 0.123733013
kinetic energy (Ekin) = 0.00102014 Ry
temperature = 107.37779010 K
Ekin + Etot (const) = -14.44794188 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.06E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44878515 Ry
Harris-Foulkes estimate = -14.44878517 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.25E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44878516 Ry
Harris-Foulkes estimate = -14.44878517 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.2464 7.4698 7.4698
highest occupied level (ev): 7.4698
! total energy = -14.44878516 Ry
Harris-Foulkes estimate = -14.44878516 Ry
estimated scf accuracy < 2.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01460426 -0.01460427 -0.01460448
atom 2 type 1 force = 0.01460426 0.01460427 0.01460448
Total force = 0.035773 Total SCF correction = 0.000002
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123538277 -0.123538285 -0.123538256
Si 0.123538277 0.123538285 0.123538256
kinetic energy (Ekin) = 0.00084405 Ry
temperature = 88.84342796 K
Ekin + Etot (const) = -14.44794111 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 1.0 Mb
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 = 1.91E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2236 7.4813 7.4813
highest occupied level (ev): 7.4813
! total energy = -14.44859781 Ry
Harris-Foulkes estimate = -14.44859781 Ry
estimated scf accuracy < 5.9E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01689604 -0.01689629 -0.01689609
atom 2 type 1 force = 0.01689604 0.01689629 0.01689609
Total force = 0.041387 Total SCF correction = 0.000036
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123369453 -0.123369461 -0.123369433
Si 0.123369453 0.123369461 0.123369433
kinetic energy (Ekin) = 0.00065754 Ry
temperature = 69.21110068 K
Ekin + Etot (const) = -14.44794027 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.31E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44841328 Ry
Harris-Foulkes estimate = -14.44841330 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.82E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44841329 Ry
Harris-Foulkes estimate = -14.44841330 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2040 7.4914 7.4914
highest occupied level (ev): 7.4914
! total energy = -14.44841329 Ry
Harris-Foulkes estimate = -14.44841329 Ry
estimated scf accuracy < 1.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01889345 -0.01889338 -0.01889347
atom 2 type 1 force = 0.01889345 0.01889338 0.01889347
Total force = 0.046279 Total SCF correction = 0.000003
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123229630 -0.123229639 -0.123229610
Si 0.123229630 0.123229639 0.123229610
kinetic energy (Ekin) = 0.00047385 Ry
temperature = 49.87637924 K
Ekin + Etot (const) = -14.44793944 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 1.0 Mb
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 = 2.05E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.1877 7.4997 7.4997
highest occupied level (ev): 7.4997
! total energy = -14.44824484 Ry
Harris-Foulkes estimate = -14.44824485 Ry
estimated scf accuracy < 8.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02055408 -0.02055396 -0.02055427
atom 2 type 1 force = 0.02055408 0.02055396 0.02055427
Total force = 0.050347 Total SCF correction = 0.000040
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123121356 -0.123121365 -0.123121337
Si 0.123121356 0.123121365 0.123121337
kinetic energy (Ekin) = 0.00030617 Ry
temperature = 32.22658670 K
Ekin + Etot (const) = -14.44793868 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.51E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44810462 Ry
Harris-Foulkes estimate = -14.44810466 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.05E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44810464 Ry
Harris-Foulkes estimate = -14.44810465 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.04E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1751 7.5061 7.5061
highest occupied level (ev): 7.5061
! total energy = -14.44810464 Ry
Harris-Foulkes estimate = -14.44810464 Ry
estimated scf accuracy < 1.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02184599 -0.02184589 -0.02184613
atom 2 type 1 force = 0.02184599 0.02184589 0.02184613
Total force = 0.053512 Total SCF correction = 0.000001
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123046614 -0.123046623 -0.123046597
Si 0.123046614 0.123046623 0.123046597
kinetic energy (Ekin) = 0.00016661 Ry
temperature = 17.53659766 K
Ekin + Etot (const) = -14.44793804 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 1.0 Mb
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 = 2.95E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1664 7.5106 7.5106
highest occupied level (ev): 7.5106
! total energy = -14.44800287 Ry
Harris-Foulkes estimate = -14.44800287 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02273988 -0.02273977 -0.02274008
atom 2 type 1 force = 0.02273988 0.02273977 0.02274008
Total force = 0.055701 Total SCF correction = 0.000032
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123006777 -0.123006786 -0.123006761
Si 0.123006777 0.123006786 0.123006761
kinetic energy (Ekin) = 0.00006530 Ry
temperature = 6.87345700 K
Ekin + Etot (const) = -14.44793757 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 1.0 Mb
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 = 1.46E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total energy = -14.44794695 Ry
Harris-Foulkes estimate = -14.44794697 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1618 7.5130 7.5130
highest occupied level (ev): 7.5130
! total energy = -14.44794696 Ry
Harris-Foulkes estimate = -14.44794696 Ry
estimated scf accuracy < 9.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02321678 -0.02321668 -0.02321694
atom 2 type 1 force = 0.02321678 0.02321668 0.02321694
Total force = 0.056869 Total SCF correction = 0.000038
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123002576 -0.123002585 -0.123002562
Si 0.123002576 0.123002585 0.123002562
kinetic energy (Ekin) = 0.00000965 Ry
temperature = 1.01533556 K
Ekin + Etot (const) = -14.44793731 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.4 secs
per-process dynamical memory: 1.0 Mb
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 = 7.54E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44794099 Ry
Harris-Foulkes estimate = -14.44794100 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.41E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44794099 Ry
Harris-Foulkes estimate = -14.44794100 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 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 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1613 7.5132 7.5132
highest occupied level (ev): 7.5132
! total energy = -14.44794100 Ry
Harris-Foulkes estimate = -14.44794100 Ry
estimated scf accuracy < 3.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02326705 -0.02326697 -0.02326725
atom 2 type 1 force = 0.02326705 0.02326697 0.02326725
Total force = 0.056992 Total SCF correction = 0.000001
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123034089 -0.123034097 -0.123034077
Si 0.123034089 0.123034097 0.123034077
kinetic energy (Ekin) = 0.00000371 Ry
temperature = 0.39058282 K
Ekin + Etot (const) = -14.44793729 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 2.4 secs
per-process dynamical memory: 1.0 Mb
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 = 5.17E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44798513 Ry
Harris-Foulkes estimate = -14.44798567 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -14.44798534 Ry
Harris-Foulkes estimate = -14.44798554 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1650 7.5113 7.5113
highest occupied level (ev): 7.5113
! total energy = -14.44798542 Ry
Harris-Foulkes estimate = -14.44798542 Ry
estimated scf accuracy < 8.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02288857 -0.02288851 -0.02288867
atom 2 type 1 force = 0.02288857 0.02288851 0.02288867
Total force = 0.056065 Total SCF correction = 0.000003
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123100734 -0.123100742 -0.123100724
Si 0.123100734 0.123100742 0.123100724
kinetic energy (Ekin) = 0.00004793 Ry
temperature = 5.04471181 K
Ekin + Etot (const) = -14.44793749 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 output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.36s CPU 0.39s WALL ( 50 calls)
update_pot : 0.18s CPU 0.20s WALL ( 49 calls)
forces : 0.06s CPU 0.06s 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)
Called by electrons:
c_bands : 0.20s CPU 0.23s WALL ( 167 calls)
sum_band : 0.04s CPU 0.05s WALL ( 167 calls)
v_of_rho : 0.10s CPU 0.09s WALL ( 168 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 167 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 335 calls)
cegterg : 0.19s CPU 0.22s WALL ( 167 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.14s CPU 0.17s WALL ( 591 calls)
g_psi : 0.00s CPU 0.00s WALL ( 423 calls)
cdiaghg : 0.01s CPU 0.03s WALL ( 492 calls)
Called by h_psi:
h_psi:pot : 0.14s CPU 0.16s WALL ( 591 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 591 calls)
vloc_psi : 0.13s CPU 0.15s WALL ( 591 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 591 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 791 calls)
fft : 0.05s CPU 0.05s WALL ( 869 calls)
fftw : 0.14s CPU 0.15s WALL ( 4806 calls)
PWSCF : 2.39s CPU 2.45s WALL
This run was terminated on: 10:11:11 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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