mirror of https://gitlab.com/QEF/q-e.git
9162 lines
331 KiB
Plaintext
9162 lines
331 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:48:19
|
|
|
|
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
|
|
|
|
Parallel version (MPI), running on 4 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
Message from routine read_cards :
|
|
DEPRECATED: no units specified in ATOMIC_POSITIONS card
|
|
Message from routine read_cards :
|
|
ATOMIC_POSITIONS: units set to alat
|
|
|
|
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
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
|
|
This is a supercell, fractional translations are disabled
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 65 65 17 809 809 109
|
|
Max 66 66 18 812 812 110
|
|
Sum 261 261 69 3239 3239 437
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 10.1800 a.u.
|
|
unit-cell volume = 1054.9778 (a.u.)^3
|
|
number of atoms/cell = 8
|
|
number of atomic types = 1
|
|
number of electrons = 32.00
|
|
number of Kohn-Sham states= 16
|
|
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 = 100
|
|
|
|
|
|
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) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( 0.000000 1.000000 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
/home/pietro/espresso-svn/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) = ( 0.3770000 0.3770000 -0.1230000 )
|
|
3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
|
|
4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
|
|
5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
|
|
6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
|
|
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
|
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 3239 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.57Mb
|
|
|
|
Estimated total allocated dynamical RAM > 2.27Mb
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 31.99603, renormalised to 32.00000
|
|
Starting wfc are 32 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = -62.14807572 Ry
|
|
Harris-Foulkes estimate = -62.29424866 Ry
|
|
estimated scf accuracy < 0.43129261 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-03, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17407396 Ry
|
|
Harris-Foulkes estimate = -62.17589996 Ry
|
|
estimated scf accuracy < 0.01669382 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.22E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17572771 Ry
|
|
Harris-Foulkes estimate = -62.17578363 Ry
|
|
estimated scf accuracy < 0.00040562 Ry
|
|
|
|
iteration # 4 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17577914 Ry
|
|
Harris-Foulkes estimate = -62.17578867 Ry
|
|
estimated scf accuracy < 0.00001989 Ry
|
|
|
|
iteration # 5 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.22E-08, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17578665 Ry
|
|
Harris-Foulkes estimate = -62.17578745 Ry
|
|
estimated scf accuracy < 0.00000240 Ry
|
|
|
|
iteration # 6 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.49E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17578704 Ry
|
|
Harris-Foulkes estimate = -62.17578726 Ry
|
|
estimated scf accuracy < 0.00000050 Ry
|
|
|
|
iteration # 7 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17578714 Ry
|
|
Harris-Foulkes estimate = -62.17578724 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 8 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.61E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -62.17578718 Ry
|
|
Harris-Foulkes estimate = -62.17578719 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 9 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.62E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0941 -1.0941 -1.0940 -0.9566 -0.9566 -0.9566 3.5685
|
|
3.5685 3.5685 3.6376 3.6376 3.6376 6.4883 6.8187 6.8187
|
|
|
|
highest occupied level (ev): 6.8187
|
|
|
|
! total energy = -62.17578719 Ry
|
|
Harris-Foulkes estimate = -62.17578719 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01508323 -0.01509047 -0.01508835
|
|
atom 2 type 1 force = -0.01508744 -0.01508190 -0.01508365
|
|
atom 3 type 1 force = -0.01508641 -0.01509137 -0.01508981
|
|
atom 4 type 1 force = -0.01508802 -0.01508095 -0.01508269
|
|
atom 5 type 1 force = 0.01507955 0.01508296 0.01508650
|
|
atom 6 type 1 force = 0.01509041 0.01508834 0.01508336
|
|
atom 7 type 1 force = 0.01508584 0.01508394 0.01508844
|
|
atom 8 type 1 force = 0.01508929 0.01508945 0.01508621
|
|
|
|
Total force = 0.073907 Total SCF correction = 0.000064
|
|
|
|
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 -0.123011576 -0.123011582 -0.123011580
|
|
Si 0.376988421 0.376988425 -0.123011576
|
|
Si 0.376988422 -0.123011582 0.376988419
|
|
Si -0.123011580 0.376988426 0.376988424
|
|
Si 0.123011573 0.123011576 0.123011578
|
|
Si 0.623011581 0.623011580 0.123011576
|
|
Si 0.623011578 0.123011576 0.623011580
|
|
Si 0.123011581 0.623011581 0.623011578
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000000 Ry
|
|
temperature = 0.00000000 K
|
|
Ekin + Etot (const) = -62.17578719 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 0.2 secs
|
|
|
|
per-process dynamical memory: 4.4 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 = 2.91E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -62.17582972 Ry
|
|
Harris-Foulkes estimate = -62.17582974 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.23E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -62.17582972 Ry
|
|
Harris-Foulkes estimate = -62.17582975 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.23E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0936 -1.0936 -1.0936 -0.9570 -0.9570 -0.9570 3.5687
|
|
3.5687 3.5687 3.6374 3.6374 3.6374 6.4896 6.8180 6.8180
|
|
|
|
highest occupied level (ev): 6.8180
|
|
|
|
! total energy = -62.17582973 Ry
|
|
Harris-Foulkes estimate = -62.17582973 Ry
|
|
estimated scf accuracy < 9.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01499246 -0.01499658 -0.01499378
|
|
atom 2 type 1 force = -0.01499536 -0.01499631 -0.01499464
|
|
atom 3 type 1 force = -0.01499599 -0.01499063 -0.01499553
|
|
atom 4 type 1 force = -0.01499533 -0.01499590 -0.01499541
|
|
atom 5 type 1 force = 0.01499176 0.01499795 0.01499167
|
|
atom 6 type 1 force = 0.01499489 0.01499196 0.01499321
|
|
atom 7 type 1 force = 0.01499825 0.01499703 0.01499893
|
|
atom 8 type 1 force = 0.01499423 0.01499248 0.01499556
|
|
|
|
Total force = 0.073459 Total SCF correction = 0.000030
|
|
|
|
Entering Dynamics: iteration = 2
|
|
time = 0.0019 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123046164 -0.123046182 -0.123046174
|
|
Si 0.376953825 0.376953832 -0.123046168
|
|
Si 0.376953825 -0.123046174 0.376953821
|
|
Si -0.123046176 0.376953834 0.376953832
|
|
Si 0.123046158 0.123046172 0.123046168
|
|
Si 0.623046179 0.623046172 0.123046166
|
|
Si 0.623046177 0.123046173 0.623046182
|
|
Si 0.123046176 0.623046174 0.623046174
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004242 Ry
|
|
temperature = 0.63782900 K
|
|
Ekin + Etot (const) = -62.17578732 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.00E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -62.17595529 Ry
|
|
Harris-Foulkes estimate = -62.17595533 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -62.17595529 Ry
|
|
Harris-Foulkes estimate = -62.17595537 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0923 -1.0923 -1.0923 -0.9582 -0.9581 -0.9581 3.5692
|
|
3.5692 3.5692 3.6369 3.6369 3.6369 6.4934 6.8161 6.8161
|
|
|
|
highest occupied level (ev): 6.8161
|
|
|
|
! total energy = -62.17595532 Ry
|
|
Harris-Foulkes estimate = -62.17595532 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01472416 -0.01472591 -0.01472433
|
|
atom 2 type 1 force = -0.01472310 -0.01472308 -0.01472250
|
|
atom 3 type 1 force = -0.01472205 -0.01472054 -0.01472303
|
|
atom 4 type 1 force = -0.01472158 -0.01472093 -0.01472112
|
|
atom 5 type 1 force = 0.01471979 0.01471744 0.01471982
|
|
atom 6 type 1 force = 0.01472178 0.01472832 0.01472314
|
|
atom 7 type 1 force = 0.01472494 0.01471509 0.01472410
|
|
atom 8 type 1 force = 0.01472439 0.01472962 0.01472391
|
|
|
|
Total force = 0.072126 Total SCF correction = 0.000049
|
|
|
|
Entering Dynamics: iteration = 3
|
|
time = 0.0029 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123103354 -0.123103386 -0.123103370
|
|
Si 0.376896629 0.376896639 -0.123103359
|
|
Si 0.376896631 -0.123103361 0.376896623
|
|
Si -0.123103370 0.376896646 0.376896643
|
|
Si 0.123103336 0.123103360 0.123103352
|
|
Si 0.623103374 0.623103370 0.123103355
|
|
Si 0.623103379 0.123103355 0.623103385
|
|
Si 0.123103373 0.623103376 0.623103370
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016763 Ry
|
|
temperature = 2.52057925 K
|
|
Ekin + Etot (const) = -62.17578770 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 4.91E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -62.17615784 Ry
|
|
Harris-Foulkes estimate = -62.17615795 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.89E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -62.17615784 Ry
|
|
Harris-Foulkes estimate = -62.17615802 Ry
|
|
estimated scf accuracy < 0.00000052 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.89E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2232 -1.0901 -1.0901 -1.0901 -0.9601 -0.9601 -0.9601 3.5701
|
|
3.5701 3.5701 3.6359 3.6359 3.6359 6.4996 6.8129 6.8129
|
|
|
|
highest occupied level (ev): 6.8129
|
|
|
|
! total energy = -62.17615792 Ry
|
|
Harris-Foulkes estimate = -62.17615792 Ry
|
|
estimated scf accuracy < 7.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01427702 -0.01428166 -0.01427763
|
|
atom 2 type 1 force = -0.01427354 -0.01426717 -0.01427730
|
|
atom 3 type 1 force = -0.01427114 -0.01428174 -0.01427053
|
|
atom 4 type 1 force = -0.01427591 -0.01426697 -0.01427210
|
|
atom 5 type 1 force = 0.01427443 0.01428375 0.01427369
|
|
atom 6 type 1 force = 0.01427350 0.01426671 0.01427488
|
|
atom 7 type 1 force = 0.01427573 0.01428124 0.01427490
|
|
atom 8 type 1 force = 0.01427395 0.01426584 0.01427409
|
|
|
|
Total force = 0.069930 Total SCF correction = 0.000029
|
|
|
|
Entering Dynamics: iteration = 4
|
|
time = 0.0039 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123182457 -0.123182511 -0.123182481
|
|
Si 0.376817525 0.376817547 -0.123182464
|
|
Si 0.376817532 -0.123182470 0.376817522
|
|
Si -0.123182476 0.376817559 0.376817548
|
|
Si 0.123182426 0.123182472 0.123182445
|
|
Si 0.623182478 0.623182468 0.123182455
|
|
Si 0.623182492 0.123182459 0.623182500
|
|
Si 0.123182480 0.623182476 0.623182476
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036961 Ry
|
|
temperature = 5.55779287 K
|
|
Ekin + Etot (const) = -62.17578831 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
per-process dynamical memory: 4.6 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-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -62.17642777 Ry
|
|
Harris-Foulkes estimate = -62.17642783 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -62.17642778 Ry
|
|
Harris-Foulkes estimate = -62.17642786 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2230 -1.0871 -1.0871 -1.0871 -0.9627 -0.9627 -0.9627 3.5713
|
|
3.5713 3.5713 3.6345 3.6345 3.6345 6.5082 6.8085 6.8085
|
|
|
|
highest occupied level (ev): 6.8085
|
|
|
|
! total energy = -62.17642781 Ry
|
|
Harris-Foulkes estimate = -62.17642781 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01365739 -0.01365962 -0.01365565
|
|
atom 2 type 1 force = -0.01365764 -0.01365132 -0.01365633
|
|
atom 3 type 1 force = -0.01365338 -0.01365963 -0.01365686
|
|
atom 4 type 1 force = -0.01365424 -0.01365162 -0.01365367
|
|
atom 5 type 1 force = 0.01365503 0.01365743 0.01365460
|
|
atom 6 type 1 force = 0.01365519 0.01365421 0.01365694
|
|
atom 7 type 1 force = 0.01365538 0.01365450 0.01365534
|
|
atom 8 type 1 force = 0.01365704 0.01365605 0.01365564
|
|
|
|
Total force = 0.066899 Total SCF correction = 0.000033
|
|
|
|
Entering Dynamics: iteration = 5
|
|
time = 0.0048 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123282524 -0.123282603 -0.123282552
|
|
Si 0.376717457 0.376717502 -0.123282531
|
|
Si 0.376717476 -0.123282546 0.376717457
|
|
Si -0.123282540 0.376717518 0.376717494
|
|
Si 0.123282474 0.123282547 0.123282498
|
|
Si 0.623282542 0.623282524 0.123282518
|
|
Si 0.623282567 0.123282522 0.623282574
|
|
Si 0.123282550 0.623282537 0.623282542
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00063870 Ry
|
|
temperature = 9.60398945 K
|
|
Ekin + Etot (const) = -62.17578912 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.95E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -62.17675210 Ry
|
|
Harris-Foulkes estimate = -62.17675213 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -62.17675210 Ry
|
|
Harris-Foulkes estimate = -62.17675215 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2228 -1.0833 -1.0833 -1.0833 -0.9660 -0.9660 -0.9660 3.5728
|
|
3.5728 3.5729 3.6328 3.6328 3.6328 6.5191 6.8028 6.8029
|
|
|
|
highest occupied level (ev): 6.8029
|
|
|
|
! total energy = -62.17675212 Ry
|
|
Harris-Foulkes estimate = -62.17675212 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01287410 -0.01287305 -0.01287433
|
|
atom 2 type 1 force = -0.01287707 -0.01287722 -0.01287493
|
|
atom 3 type 1 force = -0.01287682 -0.01287528 -0.01287734
|
|
atom 4 type 1 force = -0.01287546 -0.01287806 -0.01287689
|
|
atom 5 type 1 force = 0.01287696 0.01287692 0.01287744
|
|
atom 6 type 1 force = 0.01287448 0.01287907 0.01287759
|
|
atom 7 type 1 force = 0.01287452 0.01287130 0.01287476
|
|
atom 8 type 1 force = 0.01287749 0.01287633 0.01287368
|
|
|
|
Total force = 0.063079 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123402352 -0.123402455 -0.123402385
|
|
Si 0.376597623 0.376597690 -0.123402360
|
|
Si 0.376597654 -0.123402384 0.376597627
|
|
Si -0.123402368 0.376597709 0.376597676
|
|
Si 0.123402288 0.123402387 0.123402316
|
|
Si 0.623402367 0.623402348 0.123402347
|
|
Si 0.623402402 0.123402341 0.623402411
|
|
Si 0.123402385 0.623402363 0.623402369
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00096204 Ry
|
|
temperature = 14.46610650 K
|
|
Ekin + Etot (const) = -62.17579008 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.06E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -62.17711545 Ry
|
|
Harris-Foulkes estimate = -62.17711547 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.15E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -62.17711545 Ry
|
|
Harris-Foulkes estimate = -62.17711548 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.15E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2226 -1.0789 -1.0788 -1.0788 -0.9700 -0.9700 -0.9700 3.5747
|
|
3.5747 3.5747 3.6307 3.6307 3.6307 6.5322 6.7961 6.7961
|
|
|
|
highest occupied level (ev): 6.7961
|
|
|
|
! total energy = -62.17711546 Ry
|
|
Harris-Foulkes estimate = -62.17711546 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 = -0.01194503 -0.01194407 -0.01194422
|
|
atom 2 type 1 force = -0.01194790 -0.01194705 -0.01194446
|
|
atom 3 type 1 force = -0.01194779 -0.01194727 -0.01194908
|
|
atom 4 type 1 force = -0.01194520 -0.01194738 -0.01194810
|
|
atom 5 type 1 force = 0.01194672 0.01194521 0.01194636
|
|
atom 6 type 1 force = 0.01194686 0.01194754 0.01194579
|
|
atom 7 type 1 force = 0.01194544 0.01194457 0.01194675
|
|
atom 8 type 1 force = 0.01194690 0.01194845 0.01194696
|
|
|
|
Total force = 0.058525 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123540515 -0.123540640 -0.123540552
|
|
Si 0.376459450 0.376459540 -0.123540523
|
|
Si 0.376459493 -0.123540561 0.376459456
|
|
Si -0.123540531 0.376459563 0.376459518
|
|
Si 0.123540440 0.123540563 0.123540471
|
|
Si 0.623540530 0.623540511 0.123540512
|
|
Si 0.623540573 0.123540495 0.623540585
|
|
Si 0.123540559 0.623540528 0.623540534
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132431 Ry
|
|
temperature = 19.91354206 K
|
|
Ekin + Etot (const) = -62.17579115 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
per-process dynamical memory: 4.6 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-12, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2224 -1.0738 -1.0737 -1.0737 -0.9746 -0.9746 -0.9746 3.5769
|
|
3.5769 3.5769 3.6283 3.6283 3.6283 6.5473 6.7884 6.7884
|
|
|
|
highest occupied level (ev): 6.7884
|
|
|
|
! total energy = -62.17750073 Ry
|
|
Harris-Foulkes estimate = -62.17750073 Ry
|
|
estimated scf accuracy < 9.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01088433 -0.01087697 -0.01088535
|
|
atom 2 type 1 force = -0.01087803 -0.01088482 -0.01088821
|
|
atom 3 type 1 force = -0.01087576 -0.01087570 -0.01087424
|
|
atom 4 type 1 force = -0.01088494 -0.01088562 -0.01087527
|
|
atom 5 type 1 force = 0.01088281 0.01088741 0.01088732
|
|
atom 6 type 1 force = 0.01087766 0.01087549 0.01088578
|
|
atom 7 type 1 force = 0.01088071 0.01088711 0.01087474
|
|
atom 8 type 1 force = 0.01088188 0.01087309 0.01087523
|
|
|
|
Total force = 0.053305 Total SCF correction = 0.000111
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123695385 -0.123695520 -0.123695426
|
|
Si 0.376304580 0.376304683 -0.123695399
|
|
Si 0.376304639 -0.123695431 0.376304593
|
|
Si -0.123695401 0.376304707 0.376304667
|
|
Si 0.123695296 0.123695451 0.123695338
|
|
Si 0.623695390 0.623695368 0.123695386
|
|
Si 0.623695446 0.123695360 0.623695451
|
|
Si 0.123695435 0.623695383 0.623695391
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00170846 Ry
|
|
temperature = 25.68984778 K
|
|
Ekin + Etot (const) = -62.17579227 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 6.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -62.17788976 Ry
|
|
Harris-Foulkes estimate = -62.17789002 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -62.17788978 Ry
|
|
Harris-Foulkes estimate = -62.17789015 Ry
|
|
estimated scf accuracy < 0.00000102 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2221 -1.0681 -1.0681 -1.0680 -0.9798 -0.9798 -0.9797 3.5794
|
|
3.5794 3.5795 3.6256 3.6256 3.6256 6.5642 6.7798 6.7798
|
|
|
|
highest occupied level (ev): 6.7798
|
|
|
|
! total energy = -62.17788994 Ry
|
|
Harris-Foulkes estimate = -62.17788994 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00969552 -0.00969522 -0.00969835
|
|
atom 2 type 1 force = -0.00969387 -0.00969184 -0.00969216
|
|
atom 3 type 1 force = -0.00969001 -0.00969346 -0.00969167
|
|
atom 4 type 1 force = -0.00969553 -0.00969420 -0.00969348
|
|
atom 5 type 1 force = 0.00969749 0.00969460 0.00969267
|
|
atom 6 type 1 force = 0.00968753 0.00969265 0.00969488
|
|
atom 7 type 1 force = 0.00968969 0.00969514 0.00969275
|
|
atom 8 type 1 force = 0.00970023 0.00969234 0.00969538
|
|
|
|
Total force = 0.047490 Total SCF correction = 0.000044
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123865137 -0.123865282 -0.123865188
|
|
Si 0.376134830 0.376134950 -0.123865152
|
|
Si 0.376134911 -0.123865180 0.376134854
|
|
Si -0.123865154 0.376134971 0.376134937
|
|
Si 0.123865038 0.123865219 0.123865083
|
|
Si 0.623865119 0.623865102 0.123865141
|
|
Si 0.623865191 0.123865106 0.623865195
|
|
Si 0.123865201 0.623865116 0.623865131
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00209655 Ry
|
|
temperature = 31.52556765 K
|
|
Ekin + Etot (const) = -62.17579339 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.42E-10, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -62.17826506 Ry
|
|
Harris-Foulkes estimate = -62.17826517 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -62.17826507 Ry
|
|
Harris-Foulkes estimate = -62.17826522 Ry
|
|
estimated scf accuracy < 0.00000041 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2219 -1.0619 -1.0619 -1.0619 -0.9854 -0.9854 -0.9854 3.5822
|
|
3.5822 3.5822 3.6226 3.6226 3.6226 6.5828 6.7703 6.7703
|
|
|
|
highest occupied level (ev): 6.7703
|
|
|
|
! total energy = -62.17826514 Ry
|
|
Harris-Foulkes estimate = -62.17826514 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 = -0.00840355 -0.00840300 -0.00840444
|
|
atom 2 type 1 force = -0.00840523 -0.00840391 -0.00839852
|
|
atom 3 type 1 force = -0.00839608 -0.00840188 -0.00839988
|
|
atom 4 type 1 force = -0.00840148 -0.00839821 -0.00840357
|
|
atom 5 type 1 force = 0.00839826 0.00840155 0.00840238
|
|
atom 6 type 1 force = 0.00840091 0.00840020 0.00839704
|
|
atom 7 type 1 force = 0.00840141 0.00840515 0.00840215
|
|
atom 8 type 1 force = 0.00840576 0.00840010 0.00840485
|
|
|
|
Total force = 0.041159 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124047788 -0.124047942 -0.124047850
|
|
Si 0.375952179 0.375952316 -0.124047797
|
|
Si 0.375952295 -0.124047826 0.375952222
|
|
Si -0.124047803 0.375952345 0.375952308
|
|
Si 0.124047670 0.124047883 0.124047724
|
|
Si 0.624047744 0.624047730 0.124047786
|
|
Si 0.624047833 0.124047753 0.624047835
|
|
Si 0.124047869 0.624047742 0.624047771
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00247068 Ry
|
|
temperature = 37.15135823 K
|
|
Ekin + Etot (const) = -62.17579445 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.45E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -62.17860920 Ry
|
|
Harris-Foulkes estimate = -62.17860922 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.31E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -62.17860920 Ry
|
|
Harris-Foulkes estimate = -62.17860923 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.31E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2217 -1.0554 -1.0554 -1.0554 -0.9914 -0.9914 -0.9914 3.5853
|
|
3.5853 3.5853 3.6193 3.6193 3.6193 6.6028 6.7602 6.7602
|
|
|
|
highest occupied level (ev): 6.7602
|
|
|
|
! total energy = -62.17860921 Ry
|
|
Harris-Foulkes estimate = -62.17860921 Ry
|
|
estimated scf accuracy < 2.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00702304 -0.00702038 -0.00702205
|
|
atom 2 type 1 force = -0.00702082 -0.00702215 -0.00702292
|
|
atom 3 type 1 force = -0.00701962 -0.00701913 -0.00702036
|
|
atom 4 type 1 force = -0.00702345 -0.00702517 -0.00702114
|
|
atom 5 type 1 force = 0.00702242 0.00702089 0.00702012
|
|
atom 6 type 1 force = 0.00702168 0.00702124 0.00702170
|
|
atom 7 type 1 force = 0.00702118 0.00702186 0.00702311
|
|
atom 8 type 1 force = 0.00702164 0.00702284 0.00702154
|
|
|
|
Total force = 0.034399 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124241218 -0.124241378 -0.124241290
|
|
Si 0.375758751 0.375758905 -0.124241221
|
|
Si 0.375758905 -0.124241246 0.375758814
|
|
Si -0.124241232 0.375758935 0.375758902
|
|
Si 0.124241081 0.124241323 0.124241141
|
|
Si 0.624241146 0.624241135 0.124241208
|
|
Si 0.624241251 0.124241179 0.624241256
|
|
Si 0.124241315 0.624241147 0.624241189
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00281380 Ry
|
|
temperature = 42.31081300 K
|
|
Ekin + Etot (const) = -62.17579541 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 3.98E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2215 -1.0486 -1.0486 -1.0486 -0.9979 -0.9979 -0.9978 3.5886
|
|
3.5886 3.5886 3.6159 3.6159 3.6159 6.6240 6.7494 6.7494
|
|
|
|
highest occupied level (ev): 6.7494
|
|
|
|
! total energy = -62.17890673 Ry
|
|
Harris-Foulkes estimate = -62.17890674 Ry
|
|
estimated scf accuracy < 7.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00557027 -0.00557753 -0.00556988
|
|
atom 2 type 1 force = -0.00557696 -0.00556734 -0.00556882
|
|
atom 3 type 1 force = -0.00557160 -0.00557609 -0.00557405
|
|
atom 4 type 1 force = -0.00556974 -0.00556768 -0.00557593
|
|
atom 5 type 1 force = 0.00556807 0.00558138 0.00557245
|
|
atom 6 type 1 force = 0.00557487 0.00556553 0.00556995
|
|
atom 7 type 1 force = 0.00557551 0.00557705 0.00557122
|
|
atom 8 type 1 force = 0.00557012 0.00556468 0.00557507
|
|
|
|
Total force = 0.027298 Total SCF correction = 0.000103
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124443199 -0.124443376 -0.124443279
|
|
Si 0.375556763 0.375556947 -0.124443192
|
|
Si 0.375556963 -0.124443224 0.375556850
|
|
Si -0.124443210 0.375556979 0.375556937
|
|
Si 0.124443039 0.124443331 0.124443112
|
|
Si 0.624443106 0.624443083 0.124443179
|
|
Si 0.624443228 0.124443165 0.624443229
|
|
Si 0.124443311 0.624443094 0.624443165
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00311051 Ry
|
|
temperature = 46.77245438 K
|
|
Ekin + Etot (const) = -62.17579622 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 5.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -62.17914449 Ry
|
|
Harris-Foulkes estimate = -62.17914467 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.35E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -62.17914451 Ry
|
|
Harris-Foulkes estimate = -62.17914475 Ry
|
|
estimated scf accuracy < 0.00000065 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.35E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2214 -1.0416 -1.0416 -1.0416 -1.0045 -1.0045 -1.0045 3.5921
|
|
3.5921 3.5921 3.6122 3.6123 3.6123 6.6462 6.7382 6.7382
|
|
|
|
highest occupied level (ev): 6.7382
|
|
|
|
! total energy = -62.17914461 Ry
|
|
Harris-Foulkes estimate = -62.17914462 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00407792 -0.00406605 -0.00406886
|
|
atom 2 type 1 force = -0.00407451 -0.00407767 -0.00406981
|
|
atom 3 type 1 force = -0.00406528 -0.00406537 -0.00407576
|
|
atom 4 type 1 force = -0.00406770 -0.00407484 -0.00407165
|
|
atom 5 type 1 force = 0.00406538 0.00407310 0.00407349
|
|
atom 6 type 1 force = 0.00407000 0.00406355 0.00407181
|
|
atom 7 type 1 force = 0.00407964 0.00407668 0.00407067
|
|
atom 8 type 1 force = 0.00407039 0.00407060 0.00407011
|
|
|
|
Total force = 0.019945 Total SCF correction = 0.000061
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124651439 -0.124651614 -0.124651514
|
|
Si 0.375348521 0.375348731 -0.124651411
|
|
Si 0.375348780 -0.124651443 0.375348630
|
|
Si -0.124651432 0.375348768 0.375348723
|
|
Si 0.124651237 0.124651591 0.124651335
|
|
Si 0.624651312 0.624651268 0.124651401
|
|
Si 0.624651466 0.124651409 0.624651449
|
|
Si 0.124651555 0.624651290 0.624651388
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00334777 Ry
|
|
temperature = 50.34001067 K
|
|
Ekin + Etot (const) = -62.17579685 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.16E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -62.17931260 Ry
|
|
Harris-Foulkes estimate = -62.17931269 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.82E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -62.17931261 Ry
|
|
Harris-Foulkes estimate = -62.17931273 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.82E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2213 -1.0345 -1.0345 -1.0345 -1.0114 -1.0114 -1.0114 3.5958
|
|
3.5958 3.5958 3.6085 3.6085 3.6085 6.6690 6.7267 6.7267
|
|
|
|
highest occupied level (ev): 6.7267
|
|
|
|
! total energy = -62.17931266 Ry
|
|
Harris-Foulkes estimate = -62.17931266 Ry
|
|
estimated scf accuracy < 8.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00254181 -0.00253374 -0.00254381
|
|
atom 2 type 1 force = -0.00253720 -0.00253663 -0.00253748
|
|
atom 3 type 1 force = -0.00253446 -0.00253906 -0.00253063
|
|
atom 4 type 1 force = -0.00253655 -0.00253964 -0.00253811
|
|
atom 5 type 1 force = 0.00254032 0.00253589 0.00254011
|
|
atom 6 type 1 force = 0.00253953 0.00253801 0.00253917
|
|
atom 7 type 1 force = 0.00253513 0.00254254 0.00253468
|
|
atom 8 type 1 force = 0.00253503 0.00253263 0.00253607
|
|
|
|
Total force = 0.012431 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124863581 -0.124863742 -0.124863654
|
|
Si 0.375136384 0.375136621 -0.124863525
|
|
Si 0.375136708 -0.124863559 0.375136526
|
|
Si -0.124863547 0.375136660 0.375136612
|
|
Si 0.124863334 0.124863743 0.124863457
|
|
Si 0.624863417 0.624863349 0.124863520
|
|
Si 0.624863596 0.124863555 0.624863560
|
|
Si 0.124863690 0.624863372 0.624863503
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00351539 Ry
|
|
temperature = 52.86058802 K
|
|
Ekin + Etot (const) = -62.17579726 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.88E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -62.17940396 Ry
|
|
Harris-Foulkes estimate = -62.17940398 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -62.17940396 Ry
|
|
Harris-Foulkes estimate = -62.17940400 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0274 -1.0274 -1.0274 -1.0184 -1.0184 -1.0184 3.5996
|
|
3.5996 3.5996 3.6046 3.6046 3.6046 6.6924 6.7150 6.7150
|
|
|
|
highest occupied level (ev): 6.7150
|
|
|
|
! total energy = -62.17940398 Ry
|
|
Harris-Foulkes estimate = -62.17940398 Ry
|
|
estimated scf accuracy < 4.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00098778 -0.00098847 -0.00098959
|
|
atom 2 type 1 force = -0.00098864 -0.00099006 -0.00098807
|
|
atom 3 type 1 force = -0.00098876 -0.00098904 -0.00098880
|
|
atom 4 type 1 force = -0.00099052 -0.00098838 -0.00098938
|
|
atom 5 type 1 force = 0.00098745 0.00098737 0.00099232
|
|
atom 6 type 1 force = 0.00098911 0.00098965 0.00098922
|
|
atom 7 type 1 force = 0.00098941 0.00099094 0.00098754
|
|
atom 8 type 1 force = 0.00098974 0.00098800 0.00098676
|
|
|
|
Total force = 0.004845 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125077239 -0.125077387 -0.125077313
|
|
Si 0.374922730 0.374922992 -0.125077155
|
|
Si 0.374923117 -0.125077193 0.374922904
|
|
Si -0.125077183 0.374923034 0.374922983
|
|
Si 0.125076947 0.125077410 0.125077102
|
|
Si 0.625077040 0.625076950 0.125077158
|
|
Si 0.625077245 0.125077223 0.625077187
|
|
Si 0.125077344 0.625076971 0.625077133
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00360651 Ry
|
|
temperature = 54.23075233 K
|
|
Ekin + Etot (const) = -62.17579746 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 8.60E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0254 -1.0254 -1.0254 -1.0204 -1.0204 -1.0203 3.6007
|
|
3.6007 3.6007 3.6035 3.6035 3.6035 6.7032 6.7032 6.7159
|
|
|
|
highest occupied level (ev): 6.7159
|
|
|
|
! total energy = -62.17941520 Ry
|
|
Harris-Foulkes estimate = -62.17941521 Ry
|
|
estimated scf accuracy < 9.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00055411 0.00055212 0.00054622
|
|
atom 2 type 1 force = 0.00055594 0.00056113 0.00055020
|
|
atom 3 type 1 force = 0.00055724 0.00055141 0.00056554
|
|
atom 4 type 1 force = 0.00055865 0.00056085 0.00056431
|
|
atom 5 type 1 force = -0.00055429 -0.00055312 -0.00056202
|
|
atom 6 type 1 force = -0.00055816 -0.00055751 -0.00056049
|
|
atom 7 type 1 force = -0.00055868 -0.00055724 -0.00055086
|
|
atom 8 type 1 force = -0.00055480 -0.00055765 -0.00055291
|
|
|
|
Total force = 0.002726 Total SCF correction = 0.000118
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125290046 -0.125290184 -0.125290133
|
|
Si 0.374709929 0.374710224 -0.125289941
|
|
Si 0.374710382 -0.125289981 0.374710150
|
|
Si -0.125289962 0.374710269 0.374710220
|
|
Si 0.125289709 0.125290229 0.125289885
|
|
Si 0.625289806 0.625289694 0.125289935
|
|
Si 0.625290036 0.125290035 0.625289969
|
|
Si 0.125290146 0.625289715 0.625289915
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00361777 Ry
|
|
temperature = 54.39999866 K
|
|
Ekin + Etot (const) = -62.17579743 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 3.73E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -62.17934643 Ry
|
|
Harris-Foulkes estimate = -62.17934664 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.69E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -62.17934645 Ry
|
|
Harris-Foulkes estimate = -62.17934674 Ry
|
|
estimated scf accuracy < 0.00000076 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.69E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0324 -1.0324 -1.0324 -1.0135 -1.0134 -1.0134 3.5967
|
|
3.5967 3.5968 3.6075 3.6075 3.6075 6.6915 6.6915 6.7394
|
|
|
|
highest occupied level (ev): 6.7394
|
|
|
|
! total energy = -62.17934657 Ry
|
|
Harris-Foulkes estimate = -62.17934657 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 = 0.00207932 0.00208085 0.00207560
|
|
atom 2 type 1 force = 0.00207899 0.00208165 0.00207464
|
|
atom 3 type 1 force = 0.00208648 0.00208035 0.00208786
|
|
atom 4 type 1 force = 0.00208103 0.00208375 0.00208865
|
|
atom 5 type 1 force = -0.00208135 -0.00207777 -0.00207261
|
|
atom 6 type 1 force = -0.00208116 -0.00208308 -0.00207258
|
|
atom 7 type 1 force = -0.00208261 -0.00208783 -0.00209019
|
|
atom 8 type 1 force = -0.00208069 -0.00207792 -0.00209136
|
|
|
|
Total force = 0.010198 Total SCF correction = 0.000072
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125499662 -0.125499787 -0.125499767
|
|
Si 0.374500319 0.374500651 -0.125499542
|
|
Si 0.374500850 -0.125499575 0.374500600
|
|
Si -0.125499546 0.374500703 0.374500664
|
|
Si 0.125499276 0.125499858 0.125499486
|
|
Si 0.625499378 0.625499241 0.125499531
|
|
Si 0.625499630 0.125499642 0.625499542
|
|
Si 0.125499755 0.625499268 0.625499486
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00354939 Ry
|
|
temperature = 53.37172459 K
|
|
Ekin + Etot (const) = -62.17579719 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
per-process dynamical memory: 4.6 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 = 1.48E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -62.17920172 Ry
|
|
Harris-Foulkes estimate = -62.17920186 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -62.17920174 Ry
|
|
Harris-Foulkes estimate = -62.17920192 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2213 -1.0393 -1.0392 -1.0392 -1.0068 -1.0068 -1.0068 3.5928
|
|
3.5928 3.5929 3.6115 3.6115 3.6115 6.6800 6.6800 6.7626
|
|
|
|
highest occupied level (ev): 6.7626
|
|
|
|
! total energy = -62.17920182 Ry
|
|
Harris-Foulkes estimate = -62.17920182 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00357349 0.00356653 0.00356764
|
|
atom 2 type 1 force = 0.00356854 0.00357003 0.00357229
|
|
atom 3 type 1 force = 0.00357373 0.00357189 0.00357257
|
|
atom 4 type 1 force = 0.00356645 0.00357114 0.00356890
|
|
atom 5 type 1 force = -0.00357624 -0.00357593 -0.00356889
|
|
atom 6 type 1 force = -0.00356858 -0.00356306 -0.00356948
|
|
atom 7 type 1 force = -0.00356383 -0.00357706 -0.00356911
|
|
atom 8 type 1 force = -0.00357356 -0.00356354 -0.00357392
|
|
|
|
Total force = 0.017491 Total SCF correction = 0.000040
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125703793 -0.125703916 -0.125703925
|
|
Si 0.374296187 0.374296557 -0.125703660
|
|
Si 0.374296803 -0.125703687 0.374296535
|
|
Si -0.125703655 0.374296618 0.374296585
|
|
Si 0.125703354 0.125703999 0.125703609
|
|
Si 0.625703472 0.625703319 0.125703648
|
|
Si 0.625703754 0.125703759 0.625703637
|
|
Si 0.125703878 0.625703352 0.625703572
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00340508 Ry
|
|
temperature = 51.20175521 K
|
|
Ekin + Etot (const) = -62.17579674 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 5.96E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -62.17898786 Ry
|
|
Harris-Foulkes estimate = -62.17898792 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -62.17898787 Ry
|
|
Harris-Foulkes estimate = -62.17898795 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2215 -1.0459 -1.0459 -1.0459 -1.0004 -1.0004 -1.0004 3.5890
|
|
3.5890 3.5890 3.6154 3.6154 3.6154 6.6688 6.6688 6.7851
|
|
|
|
highest occupied level (ev): 6.7851
|
|
|
|
! total energy = -62.17898790 Ry
|
|
Harris-Foulkes estimate = -62.17898790 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00500937 0.00500800 0.00500570
|
|
atom 2 type 1 force = 0.00500625 0.00500648 0.00500547
|
|
atom 3 type 1 force = 0.00500583 0.00500647 0.00500839
|
|
atom 4 type 1 force = 0.00500719 0.00500680 0.00500897
|
|
atom 5 type 1 force = -0.00500745 -0.00500832 -0.00500753
|
|
atom 6 type 1 force = -0.00500630 -0.00500611 -0.00500744
|
|
atom 7 type 1 force = -0.00500807 -0.00500708 -0.00500553
|
|
atom 8 type 1 force = -0.00500682 -0.00500624 -0.00500802
|
|
|
|
Total force = 0.024530 Total SCF correction = 0.000024
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125900234 -0.125900358 -0.125900400
|
|
Si 0.374099739 0.374100149 -0.125900095
|
|
Si 0.374100440 -0.125900114 0.374100157
|
|
Si -0.125900080 0.374100218 0.374100194
|
|
Si 0.125899746 0.125900452 0.125900046
|
|
Si 0.625899882 0.625899712 0.125900079
|
|
Si 0.625900191 0.125900190 0.625900048
|
|
Si 0.125900316 0.625899752 0.625899971
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00319179 Ry
|
|
temperature = 47.99461116 K
|
|
Ekin + Etot (const) = -62.17579611 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
per-process dynamical memory: 4.7 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-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -62.17871466 Ry
|
|
Harris-Foulkes estimate = -62.17871468 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.82E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -62.17871467 Ry
|
|
Harris-Foulkes estimate = -62.17871469 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.82E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2216 -1.0523 -1.0523 -1.0523 -0.9944 -0.9944 -0.9944 3.5853
|
|
3.5853 3.5853 3.6193 3.6193 3.6193 6.6581 6.6581 6.8069
|
|
|
|
highest occupied level (ev): 6.8069
|
|
|
|
! total energy = -62.17871468 Ry
|
|
Harris-Foulkes estimate = -62.17871468 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00637844 0.00637756 0.00637888
|
|
atom 2 type 1 force = 0.00637646 0.00637479 0.00637813
|
|
atom 3 type 1 force = 0.00637760 0.00638127 0.00637627
|
|
atom 4 type 1 force = 0.00637922 0.00637788 0.00637905
|
|
atom 5 type 1 force = -0.00637998 -0.00638069 -0.00637702
|
|
atom 6 type 1 force = -0.00637737 -0.00637811 -0.00637728
|
|
atom 7 type 1 force = -0.00637891 -0.00637612 -0.00637850
|
|
atom 8 type 1 force = -0.00637546 -0.00637658 -0.00637953
|
|
|
|
Total force = 0.031246 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126086885 -0.126087011 -0.126087083
|
|
Si 0.373913079 0.373913525 -0.126086740
|
|
Si 0.373913866 -0.126086747 0.373913566
|
|
Si -0.126086712 0.373913608 0.373913596
|
|
Si 0.126086345 0.126087111 0.126086694
|
|
Si 0.626086502 0.626086316 0.126086721
|
|
Si 0.626086836 0.126086834 0.626086669
|
|
Si 0.126086968 0.626086364 0.626086577
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00291934 Ry
|
|
temperature = 43.89784607 K
|
|
Ekin + Etot (const) = -62.17579533 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 3.83E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2218 -1.0584 -1.0584 -1.0584 -0.9888 -0.9887 -0.9887 3.5818
|
|
3.5818 3.5818 3.6230 3.6230 3.6230 6.6479 6.6479 6.8276
|
|
|
|
highest occupied level (ev): 6.8276
|
|
|
|
! total energy = -62.17839437 Ry
|
|
Harris-Foulkes estimate = -62.17839437 Ry
|
|
estimated scf accuracy < 7.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00766981 0.00766565 0.00765928
|
|
atom 2 type 1 force = 0.00767076 0.00767469 0.00766484
|
|
atom 3 type 1 force = 0.00767000 0.00766400 0.00767733
|
|
atom 4 type 1 force = 0.00766866 0.00767470 0.00767785
|
|
atom 5 type 1 force = -0.00766577 -0.00766577 -0.00767149
|
|
atom 6 type 1 force = -0.00767310 -0.00767319 -0.00767195
|
|
atom 7 type 1 force = -0.00767046 -0.00766890 -0.00766696
|
|
atom 8 type 1 force = -0.00766989 -0.00767117 -0.00766889
|
|
|
|
Total force = 0.037574 Total SCF correction = 0.000105
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126261763 -0.126261897 -0.126262010
|
|
Si 0.373738192 0.373738682 -0.126261619
|
|
Si 0.373739065 -0.126261615 0.373738759
|
|
Si -0.126261573 0.373738778 0.373738782
|
|
Si 0.126261177 0.126262004 0.126261567
|
|
Si 0.626261346 0.626261142 0.126261587
|
|
Si 0.626261708 0.126261707 0.626261522
|
|
Si 0.126261848 0.626261201 0.626261412
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00259992 Ry
|
|
temperature = 39.09477193 K
|
|
Ekin + Etot (const) = -62.17579444 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 5.0
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -62.17804091 Ry
|
|
Harris-Foulkes estimate = -62.17804108 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.16E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -62.17804092 Ry
|
|
Harris-Foulkes estimate = -62.17804116 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.16E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2220 -1.0641 -1.0641 -1.0641 -0.9835 -0.9835 -0.9835 3.5785
|
|
3.5785 3.5785 3.6265 3.6265 3.6265 6.6384 6.6384 6.8470
|
|
|
|
highest occupied level (ev): 6.8470
|
|
|
|
! total energy = -62.17804102 Ry
|
|
Harris-Foulkes estimate = -62.17804103 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00887438 0.00887185 0.00886880
|
|
atom 2 type 1 force = 0.00888039 0.00886971 0.00887217
|
|
atom 3 type 1 force = 0.00886741 0.00887343 0.00886757
|
|
atom 4 type 1 force = 0.00886172 0.00886785 0.00887305
|
|
atom 5 type 1 force = -0.00887219 -0.00885541 -0.00887434
|
|
atom 6 type 1 force = -0.00887231 -0.00887786 -0.00887290
|
|
atom 7 type 1 force = -0.00887040 -0.00887187 -0.00886394
|
|
atom 8 type 1 force = -0.00886900 -0.00887771 -0.00887041
|
|
|
|
Total force = 0.043457 Total SCF correction = 0.000054
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126423020 -0.126423166 -0.126423324
|
|
Si 0.373576937 0.373577453 -0.126422881
|
|
Si 0.373577875 -0.126422864 0.373577564
|
|
Si -0.126422832 0.373577560 0.373577588
|
|
Si 0.126422392 0.126423304 0.126422819
|
|
Si 0.626422570 0.626422340 0.126422834
|
|
Si 0.626422964 0.126422962 0.626422769
|
|
Si 0.126423114 0.626422411 0.626422632
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00224754 Ry
|
|
temperature = 33.79603988 K
|
|
Ekin + Etot (const) = -62.17579348 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 9.68E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
total energy = -62.17766984 Ry
|
|
Harris-Foulkes estimate = -62.17766992 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.68E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -62.17766985 Ry
|
|
Harris-Foulkes estimate = -62.17766996 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.68E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2222 -1.0693 -1.0693 -1.0693 -0.9788 -0.9788 -0.9788 3.5754
|
|
3.5754 3.5754 3.6298 3.6298 3.6298 6.6296 6.6296 6.8649
|
|
|
|
highest occupied level (ev): 6.8649
|
|
|
|
! total energy = -62.17766990 Ry
|
|
Harris-Foulkes estimate = -62.17766990 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00996710 0.00996874 0.00996897
|
|
atom 2 type 1 force = 0.00997567 0.00997087 0.00996933
|
|
atom 3 type 1 force = 0.00996884 0.00996945 0.00997066
|
|
atom 4 type 1 force = 0.00996730 0.00997085 0.00997068
|
|
atom 5 type 1 force = -0.00996889 -0.00996681 -0.00997146
|
|
atom 6 type 1 force = -0.00997181 -0.00997677 -0.00996740
|
|
atom 7 type 1 force = -0.00996888 -0.00996916 -0.00996906
|
|
atom 8 type 1 force = -0.00996934 -0.00996717 -0.00997172
|
|
|
|
Total force = 0.048842 Total SCF correction = 0.000044
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126568978 -0.126569133 -0.126569336
|
|
Si 0.373430994 0.373431529 -0.126568840
|
|
Si 0.373431987 -0.126568809 0.373431673
|
|
Si -0.126568792 0.373431646 0.373431698
|
|
Si 0.126568304 0.126569305 0.126568765
|
|
Si 0.626568489 0.626568225 0.126568781
|
|
Si 0.626568919 0.126568915 0.626568713
|
|
Si 0.126569078 0.626568323 0.626568545
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00187741 Ry
|
|
temperature = 28.23035740 K
|
|
Ekin + Etot (const) = -62.17579249 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 3.23E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -62.17729676 Ry
|
|
Harris-Foulkes estimate = -62.17729679 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -62.17729676 Ry
|
|
Harris-Foulkes estimate = -62.17729681 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2225 -1.0740 -1.0740 -1.0740 -0.9746 -0.9746 -0.9746 3.5726
|
|
3.5726 3.5726 3.6328 3.6328 3.6328 6.6217 6.6217 6.8811
|
|
|
|
highest occupied level (ev): 6.8811
|
|
|
|
! total energy = -62.17729678 Ry
|
|
Harris-Foulkes estimate = -62.17729678 Ry
|
|
estimated scf accuracy < 7.1E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01095990 0.01095698 0.01096108
|
|
atom 2 type 1 force = 0.01095839 0.01095703 0.01096125
|
|
atom 3 type 1 force = 0.01095899 0.01096003 0.01095621
|
|
atom 4 type 1 force = 0.01095559 0.01095847 0.01095492
|
|
atom 5 type 1 force = -0.01095783 -0.01096218 -0.01095221
|
|
atom 6 type 1 force = -0.01095932 -0.01095607 -0.01095664
|
|
atom 7 type 1 force = -0.01095863 -0.01095815 -0.01095892
|
|
atom 8 type 1 force = -0.01095708 -0.01095610 -0.01096569
|
|
|
|
Total force = 0.053684 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126698113 -0.126698282 -0.126698523
|
|
Si 0.373301871 0.373302423 -0.126697974
|
|
Si 0.373302920 -0.126697932 0.373302599
|
|
Si -0.126697936 0.373302553 0.373302623
|
|
Si 0.126697397 0.126698480 0.126697900
|
|
Si 0.626697585 0.626697293 0.126697911
|
|
Si 0.626698053 0.126698048 0.626697837
|
|
Si 0.126698223 0.626697417 0.626697627
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00150528 Ry
|
|
temperature = 22.63466093 K
|
|
Ekin + Etot (const) = -62.17579150 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 1.93E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -62.17693735 Ry
|
|
Harris-Foulkes estimate = -62.17693737 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.87E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
total energy = -62.17693735 Ry
|
|
Harris-Foulkes estimate = -62.17693738 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.87E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2227 -1.0782 -1.0782 -1.0782 -0.9709 -0.9709 -0.9709 3.5701
|
|
3.5701 3.5701 3.6355 3.6355 3.6355 6.6147 6.6147 6.8955
|
|
|
|
highest occupied level (ev): 6.8955
|
|
|
|
! total energy = -62.17693737 Ry
|
|
Harris-Foulkes estimate = -62.17693737 Ry
|
|
estimated scf accuracy < 7.1E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01182487 0.01182633 0.01182963
|
|
atom 2 type 1 force = 0.01182623 0.01182532 0.01182627
|
|
atom 3 type 1 force = 0.01182881 0.01182907 0.01182400
|
|
atom 4 type 1 force = 0.01183026 0.01182925 0.01183038
|
|
atom 5 type 1 force = -0.01182879 -0.01182968 -0.01182381
|
|
atom 6 type 1 force = -0.01182491 -0.01182895 -0.01182607
|
|
atom 7 type 1 force = -0.01182875 -0.01182772 -0.01183114
|
|
atom 8 type 1 force = -0.01182772 -0.01182361 -0.01182927
|
|
|
|
Total force = 0.057943 Total SCF correction = 0.000021
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126809097 -0.126809278 -0.126809553
|
|
Si 0.373190901 0.373191468 -0.126808956
|
|
Si 0.373192010 -0.126808898 0.373191675
|
|
Si -0.126808921 0.373191617 0.373191708
|
|
Si 0.126808333 0.126809498 0.126808886
|
|
Si 0.626808531 0.626808205 0.126808888
|
|
Si 0.626809030 0.126809026 0.626808801
|
|
Si 0.126809213 0.626808363 0.626808552
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00114680 Ry
|
|
temperature = 17.24437310 K
|
|
Ekin + Etot (const) = -62.17579056 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 8.58E-12, avg # of iterations = 8.0
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -62.17660663 Ry
|
|
Harris-Foulkes estimate = -62.17660664 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.28E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -62.17660663 Ry
|
|
Harris-Foulkes estimate = -62.17660664 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.28E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2229 -1.0818 -1.0818 -1.0818 -0.9678 -0.9677 -0.9677 3.5679
|
|
3.5680 3.5680 3.6378 3.6378 3.6378 6.6087 6.6087 6.9078
|
|
|
|
highest occupied level (ev): 6.9078
|
|
|
|
! total energy = -62.17660664 Ry
|
|
Harris-Foulkes estimate = -62.17660664 Ry
|
|
estimated scf accuracy < 4.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01257004 0.01256950 0.01257206
|
|
atom 2 type 1 force = 0.01257324 0.01257013 0.01257132
|
|
atom 3 type 1 force = 0.01256884 0.01257147 0.01256759
|
|
atom 4 type 1 force = 0.01257013 0.01257097 0.01257149
|
|
atom 5 type 1 force = -0.01257160 -0.01257127 -0.01257237
|
|
atom 6 type 1 force = -0.01256705 -0.01256872 -0.01257387
|
|
atom 7 type 1 force = -0.01257352 -0.01257153 -0.01256840
|
|
atom 8 type 1 force = -0.01257008 -0.01257054 -0.01256783
|
|
|
|
Total force = 0.061583 Total SCF correction = 0.000028
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126900787 -0.126900981 -0.126901285
|
|
Si 0.373099230 0.373099808 -0.126900641
|
|
Si 0.373100392 -0.126900567 0.373100041
|
|
Si -0.126900611 0.373099977 0.373100089
|
|
Si 0.126899973 0.126901219 0.126900574
|
|
Si 0.626900187 0.626899824 0.126900565
|
|
Si 0.626900708 0.126900707 0.626900472
|
|
Si 0.126900909 0.626900014 0.626900185
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00081693 Ry
|
|
temperature = 12.28412976 K
|
|
Ekin + Etot (const) = -62.17578970 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 1.12E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -62.17631824 Ry
|
|
Harris-Foulkes estimate = -62.17631826 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.03E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -62.17631824 Ry
|
|
Harris-Foulkes estimate = -62.17631827 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.03E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2231 -1.0848 -1.0847 -1.0847 -0.9652 -0.9652 -0.9652 3.5662
|
|
3.5662 3.5662 3.6397 3.6397 3.6397 6.6037 6.6037 6.9180
|
|
|
|
highest occupied level (ev): 6.9180
|
|
|
|
! total energy = -62.17631825 Ry
|
|
Harris-Foulkes estimate = -62.17631825 Ry
|
|
estimated scf accuracy < 2.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01318282 0.01318083 0.01318203
|
|
atom 2 type 1 force = 0.01318160 0.01318028 0.01318035
|
|
atom 3 type 1 force = 0.01318150 0.01318469 0.01318190
|
|
atom 4 type 1 force = 0.01318123 0.01318131 0.01318292
|
|
atom 5 type 1 force = -0.01318217 -0.01318526 -0.01318165
|
|
atom 6 type 1 force = -0.01318071 -0.01317948 -0.01318352
|
|
atom 7 type 1 force = -0.01318311 -0.01318300 -0.01317966
|
|
atom 8 type 1 force = -0.01318116 -0.01317937 -0.01318236
|
|
|
|
Total force = 0.064577 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126972242 -0.126972452 -0.126972784
|
|
Si 0.373027792 0.373028379 -0.126972095
|
|
Si 0.373029007 -0.126971999 0.373028640
|
|
Si -0.126972069 0.373028570 0.373028705
|
|
Si 0.126971378 0.126972701 0.126972029
|
|
Si 0.626971612 0.626971213 0.126972006
|
|
Si 0.626972150 0.126972153 0.626971914
|
|
Si 0.126972372 0.626971435 0.626971585
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00052929 Ry
|
|
temperature = 7.95891596 K
|
|
Ekin + Etot (const) = -62.17578896 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.68E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2232 -1.0871 -1.0870 -1.0870 -0.9632 -0.9632 -0.9632 3.5648
|
|
3.5648 3.5648 3.6412 3.6412 3.6413 6.5999 6.5999 6.9260
|
|
|
|
highest occupied level (ev): 6.9260
|
|
|
|
! total energy = -62.17608405 Ry
|
|
Harris-Foulkes estimate = -62.17608405 Ry
|
|
estimated scf accuracy < 8.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01365556 0.01365273 0.01366764
|
|
atom 2 type 1 force = 0.01365824 0.01365796 0.01366871
|
|
atom 3 type 1 force = 0.01365477 0.01365495 0.01364231
|
|
atom 4 type 1 force = 0.01365677 0.01365967 0.01364682
|
|
atom 5 type 1 force = -0.01365756 -0.01365573 -0.01366018
|
|
atom 6 type 1 force = -0.01365849 -0.01366227 -0.01366263
|
|
atom 7 type 1 force = -0.01365463 -0.01364891 -0.01364999
|
|
atom 8 type 1 force = -0.01365467 -0.01365840 -0.01365268
|
|
|
|
Total force = 0.066902 Total SCF correction = 0.000113
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127022737 -0.127022967 -0.127023303
|
|
Si 0.372977318 0.372977914 -0.127022569
|
|
Si 0.372978581 -0.127022471 0.372978180
|
|
Si -0.127022565 0.372978129 0.372978268
|
|
Si 0.127021821 0.127023223 0.127022517
|
|
Si 0.627022071 0.627021632 0.127022476
|
|
Si 0.627022634 0.127022649 0.627022404
|
|
Si 0.127022877 0.627021891 0.627022028
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00029569 Ry
|
|
temperature = 4.44623939 K
|
|
Ekin + Etot (const) = -62.17578836 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 1.93E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -62.17591344 Ry
|
|
Harris-Foulkes estimate = -62.17591364 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.92E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -62.17591343 Ry
|
|
Harris-Foulkes estimate = -62.17591379 Ry
|
|
estimated scf accuracy < 0.00000109 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.92E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0887 -1.0887 -1.0887 -0.9618 -0.9618 -0.9618 3.5638
|
|
3.5638 3.5638 3.6423 3.6423 3.6423 6.5971 6.5971 6.9316
|
|
|
|
highest occupied level (ev): 6.9316
|
|
|
|
! total energy = -62.17591358 Ry
|
|
Harris-Foulkes estimate = -62.17591359 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 = 0.01398496 0.01398681 0.01399555
|
|
atom 2 type 1 force = 0.01399274 0.01399000 0.01399635
|
|
atom 3 type 1 force = 0.01399511 0.01399377 0.01398331
|
|
atom 4 type 1 force = 0.01399131 0.01399353 0.01398798
|
|
atom 5 type 1 force = -0.01399279 -0.01399376 -0.01398422
|
|
atom 6 type 1 force = -0.01399293 -0.01399347 -0.01398691
|
|
atom 7 type 1 force = -0.01399263 -0.01398993 -0.01399615
|
|
atom 8 type 1 force = -0.01398577 -0.01398695 -0.01399591
|
|
|
|
Total force = 0.068541 Total SCF correction = 0.000055
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127051765 -0.127052012 -0.127052340
|
|
Si 0.372948323 0.372948923 -0.127051559
|
|
Si 0.372949637 -0.127051463 0.372949183
|
|
Si -0.127051585 0.372949168 0.372949302
|
|
Si 0.127050785 0.127052265 0.127051539
|
|
Si 0.627051053 0.627050571 0.127051477
|
|
Si 0.627051639 0.127051671 0.627051410
|
|
Si 0.127051914 0.627050878 0.627050989
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00012566 Ry
|
|
temperature = 1.88947979 K
|
|
Ekin + Etot (const) = -62.17578793 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 5.43E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -62.17581374 Ry
|
|
Harris-Foulkes estimate = -62.17581380 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -62.17581374 Ry
|
|
Harris-Foulkes estimate = -62.17581384 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0896 -1.0896 -1.0896 -0.9610 -0.9610 -0.9610 3.5632
|
|
3.5632 3.5633 3.6429 3.6429 3.6429 6.5956 6.5956 6.9348
|
|
|
|
highest occupied level (ev): 6.9348
|
|
|
|
! total energy = -62.17581379 Ry
|
|
Harris-Foulkes estimate = -62.17581379 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 = 0.01418006 0.01418157 0.01418824
|
|
atom 2 type 1 force = 0.01418311 0.01417746 0.01419166
|
|
atom 3 type 1 force = 0.01418235 0.01418867 0.01417341
|
|
atom 4 type 1 force = 0.01418562 0.01418284 0.01417739
|
|
atom 5 type 1 force = -0.01418634 -0.01418704 -0.01417932
|
|
atom 6 type 1 force = -0.01418304 -0.01418570 -0.01418104
|
|
atom 7 type 1 force = -0.01418774 -0.01418248 -0.01418615
|
|
atom 8 type 1 force = -0.01417401 -0.01417532 -0.01418420
|
|
|
|
Total force = 0.069481 Total SCF correction = 0.000049
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127059028 -0.127059290 -0.127059599
|
|
Si 0.372941098 0.372941693 -0.127058765
|
|
Si 0.372942462 -0.127058677 0.372941941
|
|
Si -0.127058831 0.372941976 0.372942097
|
|
Si 0.127057973 0.127059531 0.127058797
|
|
Si 0.627058264 0.627057736 0.127058710
|
|
Si 0.627058867 0.127058924 0.627058642
|
|
Si 0.127059195 0.627058107 0.627058177
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00002611 Ry
|
|
temperature = 0.39260509 K
|
|
Ekin + Etot (const) = -62.17578768 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 1.20E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -62.17578869 Ry
|
|
Harris-Foulkes estimate = -62.17578870 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.11E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -62.17578869 Ry
|
|
Harris-Foulkes estimate = -62.17578871 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.11E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0899 -1.0898 -1.0898 -0.9608 -0.9608 -0.9608 3.5631
|
|
3.5631 3.5631 3.6431 3.6431 3.6431 6.5952 6.5952 6.9356
|
|
|
|
highest occupied level (ev): 6.9356
|
|
|
|
! total energy = -62.17578870 Ry
|
|
Harris-Foulkes estimate = -62.17578870 Ry
|
|
estimated scf accuracy < 5.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01423249 0.01423173 0.01423259
|
|
atom 2 type 1 force = 0.01422719 0.01422404 0.01423124
|
|
atom 3 type 1 force = 0.01423029 0.01423655 0.01422736
|
|
atom 4 type 1 force = 0.01423122 0.01422925 0.01423030
|
|
atom 5 type 1 force = -0.01423279 -0.01423403 -0.01422642
|
|
atom 6 type 1 force = -0.01422976 -0.01423043 -0.01422942
|
|
atom 7 type 1 force = -0.01423098 -0.01423110 -0.01423128
|
|
atom 8 type 1 force = -0.01422766 -0.01422602 -0.01423438
|
|
|
|
Total force = 0.069714 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127044445 -0.127044723 -0.127045012
|
|
Si 0.372955711 0.372956297 -0.127044128
|
|
Si 0.372957129 -0.127044038 0.372956538
|
|
Si -0.127044232 0.372956626 0.372956735
|
|
Si 0.127043316 0.127044948 0.127044219
|
|
Si 0.627043633 0.627043058 0.127044102
|
|
Si 0.627044252 0.127044333 0.627044029
|
|
Si 0.127044637 0.627043500 0.627043517
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000109 Ry
|
|
temperature = 0.01632813 K
|
|
Ekin + Etot (const) = -62.17578761 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 3.18E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -62.17583930 Ry
|
|
Harris-Foulkes estimate = -62.17583936 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -62.17583930 Ry
|
|
Harris-Foulkes estimate = -62.17583939 Ry
|
|
estimated scf accuracy < 0.00000025 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0894 -1.0894 -1.0894 -0.9612 -0.9612 -0.9612 3.5634
|
|
3.5634 3.5634 3.6428 3.6428 3.6428 6.5960 6.5960 6.9340
|
|
|
|
highest occupied level (ev): 6.9340
|
|
|
|
! total energy = -62.17583934 Ry
|
|
Harris-Foulkes estimate = -62.17583934 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 = 0.01412911 0.01413062 0.01413782
|
|
atom 2 type 1 force = 0.01413633 0.01412714 0.01413479
|
|
atom 3 type 1 force = 0.01413958 0.01414151 0.01412924
|
|
atom 4 type 1 force = 0.01412969 0.01413545 0.01413317
|
|
atom 5 type 1 force = -0.01413737 -0.01413722 -0.01412459
|
|
atom 6 type 1 force = -0.01413489 -0.01413641 -0.01413096
|
|
atom 7 type 1 force = -0.01413348 -0.01413434 -0.01414041
|
|
atom 8 type 1 force = -0.01412897 -0.01412675 -0.01413906
|
|
|
|
Total force = 0.069241 Total SCF correction = 0.000046
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127008175 -0.127008466 -0.127008724
|
|
Si 0.372992022 0.372992584 -0.127007794
|
|
Si 0.372993501 -0.127007693 0.372992822
|
|
Si -0.127007946 0.372992972 0.372993066
|
|
Si 0.127006958 0.127008666 0.127007959
|
|
Si 0.627007306 0.627006682 0.127007804
|
|
Si 0.627007942 0.127008047 0.627007712
|
|
Si 0.127008392 0.627007208 0.627007154
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00005160 Ry
|
|
temperature = 0.77587015 K
|
|
Ekin + Etot (const) = -62.17578774 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 8.68E-11, avg # of iterations = 8.0
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -62.17596358 Ry
|
|
Harris-Foulkes estimate = -62.17596369 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -62.17596358 Ry
|
|
Harris-Foulkes estimate = -62.17596375 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0882 -1.0882 -1.0882 -0.9622 -0.9622 -0.9622 3.5641
|
|
3.5641 3.5641 3.6420 3.6420 3.6420 6.5979 6.5979 6.9299
|
|
|
|
highest occupied level (ev): 6.9299
|
|
|
|
! total energy = -62.17596366 Ry
|
|
Harris-Foulkes estimate = -62.17596366 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01389515 0.01389219 0.01389715
|
|
atom 2 type 1 force = 0.01389007 0.01389157 0.01389581
|
|
atom 3 type 1 force = 0.01389323 0.01389555 0.01389098
|
|
atom 4 type 1 force = 0.01389513 0.01389485 0.01389011
|
|
atom 5 type 1 force = -0.01389433 -0.01390078 -0.01389133
|
|
atom 6 type 1 force = -0.01389336 -0.01389608 -0.01389801
|
|
atom 7 type 1 force = -0.01389310 -0.01389139 -0.01389264
|
|
atom 8 type 1 force = -0.01389279 -0.01388591 -0.01389206
|
|
|
|
Total force = 0.068064 Total SCF correction = 0.000055
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126950576 -0.126950886 -0.126951105
|
|
Si 0.373049654 0.373050195 -0.126950131
|
|
Si 0.373051197 -0.126950019 0.373050428
|
|
Si -0.126950331 0.373050647 0.373050719
|
|
Si 0.126949273 0.126951046 0.126950378
|
|
Si 0.626949653 0.626948975 0.126950174
|
|
Si 0.626950307 0.126950438 0.626950070
|
|
Si 0.126950822 0.626949603 0.626949467
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017560 Ry
|
|
temperature = 2.64045599 K
|
|
Ekin + Etot (const) = -62.17578806 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.06E-10, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -62.17615651 Ry
|
|
Harris-Foulkes estimate = -62.17615664 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.65E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -62.17615651 Ry
|
|
Harris-Foulkes estimate = -62.17615673 Ry
|
|
estimated scf accuracy < 0.00000063 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.65E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2231 -1.0864 -1.0863 -1.0863 -0.9638 -0.9638 -0.9638 3.5652
|
|
3.5652 3.5652 3.6408 3.6408 3.6408 6.6010 6.6010 6.9235
|
|
|
|
highest occupied level (ev): 6.9235
|
|
|
|
! total energy = -62.17615661 Ry
|
|
Harris-Foulkes estimate = -62.17615661 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 = 0.01351502 0.01350431 0.01351408
|
|
atom 2 type 1 force = 0.01351299 0.01351722 0.01351173
|
|
atom 3 type 1 force = 0.01350793 0.01351765 0.01351013
|
|
atom 4 type 1 force = 0.01350870 0.01350599 0.01350990
|
|
atom 5 type 1 force = -0.01351378 -0.01351504 -0.01351255
|
|
atom 6 type 1 force = -0.01351015 -0.01350675 -0.01351066
|
|
atom 7 type 1 force = -0.01350902 -0.01351368 -0.01350678
|
|
atom 8 type 1 force = -0.01351168 -0.01350970 -0.01351585
|
|
|
|
Total force = 0.066192 Total SCF correction = 0.000029
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126872233 -0.126872577 -0.126872742
|
|
Si 0.373128028 0.373128554 -0.126871728
|
|
Si 0.373129627 -0.126871596 0.373128772
|
|
Si -0.126871981 0.373129052 0.373129108
|
|
Si 0.126870845 0.126872682 0.126872055
|
|
Si 0.626871264 0.626870537 0.126871805
|
|
Si 0.626871936 0.126872086 0.626871696
|
|
Si 0.126872513 0.626871262 0.626871035
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036806 Ry
|
|
temperature = 5.53442875 K
|
|
Ekin + Etot (const) = -62.17578855 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 5.15E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -62.17641031 Ry
|
|
Harris-Foulkes estimate = -62.17641035 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
total energy = -62.17641031 Ry
|
|
Harris-Foulkes estimate = -62.17641037 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2230 -1.0838 -1.0838 -1.0838 -0.9660 -0.9660 -0.9660 3.5667
|
|
3.5667 3.5667 3.6391 3.6391 3.6391 6.6053 6.6053 6.9148
|
|
|
|
highest occupied level (ev): 6.9148
|
|
|
|
! total energy = -62.17641034 Ry
|
|
Harris-Foulkes estimate = -62.17641034 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 = 0.01299004 0.01298663 0.01299599
|
|
atom 2 type 1 force = 0.01298797 0.01299048 0.01299000
|
|
atom 3 type 1 force = 0.01299144 0.01298924 0.01298500
|
|
atom 4 type 1 force = 0.01298971 0.01299393 0.01298929
|
|
atom 5 type 1 force = -0.01299225 -0.01299231 -0.01298443
|
|
atom 6 type 1 force = -0.01299029 -0.01299044 -0.01299773
|
|
atom 7 type 1 force = -0.01298612 -0.01299206 -0.01298947
|
|
atom 8 type 1 force = -0.01299051 -0.01298546 -0.01298864
|
|
|
|
Total force = 0.063638 Total SCF correction = 0.000031
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126773950 -0.126774335 -0.126774431
|
|
Si 0.373226337 0.373226852 -0.126773387
|
|
Si 0.373227999 -0.126773236 0.373227046
|
|
Si -0.126773692 0.373227403 0.373227434
|
|
Si 0.126772475 0.126774376 0.126773803
|
|
Si 0.626772934 0.626772159 0.126773485
|
|
Si 0.626773633 0.126773792 0.626773384
|
|
Si 0.126774264 0.626772988 0.626772665
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00062114 Ry
|
|
temperature = 9.33997711 K
|
|
Ekin + Etot (const) = -62.17578920 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.55E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -62.17671446 Ry
|
|
Harris-Foulkes estimate = -62.17671449 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -62.17671446 Ry
|
|
Harris-Foulkes estimate = -62.17671450 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2228 -1.0807 -1.0806 -1.0806 -0.9688 -0.9688 -0.9687 3.5686
|
|
3.5686 3.5686 3.6370 3.6370 3.6371 6.6106 6.6106 6.9039
|
|
|
|
highest occupied level (ev): 6.9039
|
|
|
|
! total energy = -62.17671448 Ry
|
|
Harris-Foulkes estimate = -62.17671448 Ry
|
|
estimated scf accuracy < 5.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01233243 0.01233270 0.01233436
|
|
atom 2 type 1 force = 0.01233378 0.01233184 0.01233168
|
|
atom 3 type 1 force = 0.01233432 0.01233568 0.01233209
|
|
atom 4 type 1 force = 0.01233343 0.01233347 0.01233707
|
|
atom 5 type 1 force = -0.01233539 -0.01233636 -0.01233145
|
|
atom 6 type 1 force = -0.01233349 -0.01233239 -0.01233783
|
|
atom 7 type 1 force = -0.01233167 -0.01233352 -0.01233161
|
|
atom 8 type 1 force = -0.01233339 -0.01233143 -0.01233430
|
|
|
|
Total force = 0.060422 Total SCF correction = 0.000027
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126656738 -0.126657162 -0.126657188
|
|
Si 0.373343578 0.373344080 -0.126656117
|
|
Si 0.373345303 -0.126655941 0.373344250
|
|
Si -0.126656473 0.373344684 0.373344698
|
|
Si 0.126655171 0.126657133 0.126656622
|
|
Si 0.626655674 0.626654852 0.126656228
|
|
Si 0.626656401 0.126656567 0.626656144
|
|
Si 0.126657084 0.626655786 0.626655363
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00092449 Ry
|
|
temperature = 13.90148949 K
|
|
Ekin + Etot (const) = -62.17578999 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.33E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -62.17705650 Ry
|
|
Harris-Foulkes estimate = -62.17705653 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -62.17705650 Ry
|
|
Harris-Foulkes estimate = -62.17705654 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2226 -1.0769 -1.0769 -1.0768 -0.9721 -0.9721 -0.9721 3.5709
|
|
3.5709 3.5709 3.6346 3.6346 3.6346 6.6169 6.6169 6.8908
|
|
|
|
highest occupied level (ev): 6.8908
|
|
|
|
! total energy = -62.17705652 Ry
|
|
Harris-Foulkes estimate = -62.17705652 Ry
|
|
estimated scf accuracy < 6.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01154940 0.01154614 0.01154702
|
|
atom 2 type 1 force = 0.01154508 0.01154633 0.01154636
|
|
atom 3 type 1 force = 0.01154741 0.01155067 0.01154601
|
|
atom 4 type 1 force = 0.01154670 0.01154597 0.01154864
|
|
atom 5 type 1 force = -0.01154775 -0.01155070 -0.01155030
|
|
atom 6 type 1 force = -0.01154736 -0.01154486 -0.01155197
|
|
atom 7 type 1 force = -0.01154665 -0.01154675 -0.01154052
|
|
atom 8 type 1 force = -0.01154683 -0.01154680 -0.01154523
|
|
|
|
Total force = 0.056569 Total SCF correction = 0.000022
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126521798 -0.126522267 -0.126522221
|
|
Si 0.373478540 0.373479030 -0.126521124
|
|
Si 0.373480331 -0.126520916 0.373479176
|
|
Si -0.126521530 0.373479688 0.373479688
|
|
Si 0.126520142 0.126522162 0.126521712
|
|
Si 0.626520689 0.626519824 0.126521239
|
|
Si 0.626521446 0.126521619 0.626521189
|
|
Si 0.126522180 0.626520861 0.626520340
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00126565 Ry
|
|
temperature = 19.03137036 K
|
|
Ekin + Etot (const) = -62.17579087 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 9.74E-12, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
total energy = -62.17742228 Ry
|
|
Harris-Foulkes estimate = -62.17742230 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.85E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
total energy = -62.17742229 Ry
|
|
Harris-Foulkes estimate = -62.17742231 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.85E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2224 -1.0725 -1.0725 -1.0725 -0.9760 -0.9760 -0.9759 3.5735
|
|
3.5735 3.5735 3.6318 3.6318 3.6318 6.6243 6.6243 6.8758
|
|
|
|
highest occupied level (ev): 6.8758
|
|
|
|
! total energy = -62.17742230 Ry
|
|
Harris-Foulkes estimate = -62.17742230 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 = 0.01063730 0.01063545 0.01063761
|
|
atom 2 type 1 force = 0.01063586 0.01063407 0.01063473
|
|
atom 3 type 1 force = 0.01063572 0.01063910 0.01063537
|
|
atom 4 type 1 force = 0.01063773 0.01063848 0.01063899
|
|
atom 5 type 1 force = -0.01063827 -0.01063863 -0.01063763
|
|
atom 6 type 1 force = -0.01063668 -0.01063726 -0.01063694
|
|
atom 7 type 1 force = -0.01063586 -0.01063527 -0.01063602
|
|
atom 8 type 1 force = -0.01063578 -0.01063595 -0.01063610
|
|
|
|
Total force = 0.052109 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126370531 -0.126371047 -0.126370925
|
|
Si 0.373629827 0.373630302 -0.126369807
|
|
Si 0.373631685 -0.126369561 0.373630427
|
|
Si -0.126370258 0.373631021 0.373631008
|
|
Si 0.126368783 0.126370860 0.126370474
|
|
Si 0.626369377 0.626368469 0.126369923
|
|
Si 0.626370165 0.126370346 0.626369909
|
|
Si 0.126370951 0.626369610 0.626368991
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00163046 Ry
|
|
temperature = 24.51705783 K
|
|
Ekin + Etot (const) = -62.17579184 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 5.88E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
total energy = -62.17779651 Ry
|
|
Harris-Foulkes estimate = -62.17779652 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.85E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -62.17779651 Ry
|
|
Harris-Foulkes estimate = -62.17779653 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.85E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2222 -1.0676 -1.0676 -1.0676 -0.9804 -0.9803 -0.9803 3.5764
|
|
3.5764 3.5764 3.6287 3.6287 3.6287 6.6325 6.6325 6.8590
|
|
|
|
highest occupied level (ev): 6.8590
|
|
|
|
! total energy = -62.17779652 Ry
|
|
Harris-Foulkes estimate = -62.17779652 Ry
|
|
estimated scf accuracy < 5.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00960991 0.00960819 0.00961670
|
|
atom 2 type 1 force = 0.00960762 0.00960492 0.00961381
|
|
atom 3 type 1 force = 0.00961066 0.00961322 0.00960215
|
|
atom 4 type 1 force = 0.00961114 0.00961263 0.00960687
|
|
atom 5 type 1 force = -0.00961244 -0.00961376 -0.00960599
|
|
atom 6 type 1 force = -0.00961093 -0.00961136 -0.00960774
|
|
atom 7 type 1 force = -0.00960780 -0.00960758 -0.00961253
|
|
atom 8 type 1 force = -0.00960815 -0.00960627 -0.00961327
|
|
|
|
Total force = 0.047078 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126204513 -0.126205079 -0.126204869
|
|
Si 0.373795862 0.373796318 -0.126203734
|
|
Si 0.373797791 -0.126203450 0.373796416
|
|
Si -0.126204234 0.373797110 0.373797075
|
|
Si 0.126202670 0.126204802 0.126204491
|
|
Si 0.626203314 0.626202360 0.126203859
|
|
Si 0.626204137 0.126204326 0.626203875
|
|
Si 0.126204974 0.626203614 0.626202886
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00200369 Ry
|
|
temperature = 30.12922225 K
|
|
Ekin + Etot (const) = -62.17579283 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 1.10E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
total energy = -62.17816337 Ry
|
|
Harris-Foulkes estimate = -62.17816339 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
total energy = -62.17816337 Ry
|
|
Harris-Foulkes estimate = -62.17816340 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2220 -1.0622 -1.0622 -1.0622 -0.9852 -0.9852 -0.9852 3.5796
|
|
3.5796 3.5796 3.6253 3.6253 3.6253 6.6415 6.6415 6.8406
|
|
|
|
highest occupied level (ev): 6.8406
|
|
|
|
! total energy = -62.17816338 Ry
|
|
Harris-Foulkes estimate = -62.17816338 Ry
|
|
estimated scf accuracy < 2.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00847518 0.00847534 0.00847840
|
|
atom 2 type 1 force = 0.00847400 0.00846927 0.00847712
|
|
atom 3 type 1 force = 0.00847543 0.00847793 0.00846762
|
|
atom 4 type 1 force = 0.00847568 0.00847748 0.00847697
|
|
atom 5 type 1 force = -0.00847929 -0.00847748 -0.00847573
|
|
atom 6 type 1 force = -0.00847330 -0.00847678 -0.00847751
|
|
atom 7 type 1 force = -0.00847572 -0.00847566 -0.00847294
|
|
atom 8 type 1 force = -0.00847199 -0.00847009 -0.00847392
|
|
|
|
Total force = 0.041519 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126025486 -0.126026102 -0.126025798
|
|
Si 0.373974903 0.373975334 -0.126024648
|
|
Si 0.373976906 -0.126024326 0.373975403
|
|
Si -0.126025201 0.373976210 0.373976153
|
|
Si 0.126023542 0.126025731 0.126025498
|
|
Si 0.626024244 0.626023240 0.126024783
|
|
Si 0.626025099 0.126025296 0.626024834
|
|
Si 0.126025993 0.626024616 0.626023775
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00236956 Ry
|
|
temperature = 35.63083068 K
|
|
Ekin + Etot (const) = -62.17579382 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 6.07E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -62.17850720 Ry
|
|
Harris-Foulkes estimate = -62.17850721 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -62.17850720 Ry
|
|
Harris-Foulkes estimate = -62.17850721 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.14E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2217 -1.0564 -1.0564 -1.0564 -0.9906 -0.9906 -0.9906 3.5830
|
|
3.5830 3.5830 3.6217 3.6217 3.6218 6.6513 6.6513 6.8207
|
|
|
|
highest occupied level (ev): 6.8207
|
|
|
|
! total energy = -62.17850721 Ry
|
|
Harris-Foulkes estimate = -62.17850721 Ry
|
|
estimated scf accuracy < 2.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00724348 0.00724092 0.00724534
|
|
atom 2 type 1 force = 0.00723957 0.00723855 0.00724441
|
|
atom 3 type 1 force = 0.00724288 0.00724581 0.00723782
|
|
atom 4 type 1 force = 0.00724248 0.00724343 0.00724112
|
|
atom 5 type 1 force = -0.00724509 -0.00724575 -0.00724296
|
|
atom 6 type 1 force = -0.00724288 -0.00724240 -0.00724434
|
|
atom 7 type 1 force = -0.00724114 -0.00724192 -0.00723797
|
|
atom 8 type 1 force = -0.00723930 -0.00723863 -0.00724342
|
|
|
|
Total force = 0.035479 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125835341 -0.125836010 -0.125835607
|
|
Si 0.374165057 0.374165460 -0.125834443
|
|
Si 0.374167138 -0.125834080 0.374165500
|
|
Si -0.125835050 0.374166429 0.374166345
|
|
Si 0.125833293 0.125835539 0.125835388
|
|
Si 0.625834056 0.625833004 0.125834588
|
|
Si 0.625834947 0.125835150 0.625834684
|
|
Si 0.125835900 0.625834508 0.625833545
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00271244 Ry
|
|
temperature = 40.78665629 K
|
|
Ekin + Etot (const) = -62.17579477 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 10.7 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.11E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 10.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2216 -1.0502 -1.0502 -1.0502 -0.9964 -0.9964 -0.9963 3.5866
|
|
3.5866 3.5866 3.6180 3.6180 3.6180 6.6616 6.6616 6.7996
|
|
|
|
highest occupied level (ev): 6.7996
|
|
|
|
! total energy = -62.17881307 Ry
|
|
Harris-Foulkes estimate = -62.17881307 Ry
|
|
estimated scf accuracy < 5.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00592391 0.00592213 0.00591599
|
|
atom 2 type 1 force = 0.00591951 0.00591688 0.00591377
|
|
atom 3 type 1 force = 0.00592327 0.00592747 0.00592539
|
|
atom 4 type 1 force = 0.00592241 0.00592265 0.00593396
|
|
atom 5 type 1 force = -0.00592551 -0.00592696 -0.00592052
|
|
atom 6 type 1 force = -0.00592111 -0.00592069 -0.00592101
|
|
atom 7 type 1 force = -0.00592159 -0.00592169 -0.00592297
|
|
atom 8 type 1 force = -0.00592089 -0.00591980 -0.00592461
|
|
|
|
Total force = 0.029013 Total SCF correction = 0.000089
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125636103 -0.125636828 -0.125636334
|
|
Si 0.374364297 0.374364669 -0.125635161
|
|
Si 0.374366462 -0.125634736 0.374364691
|
|
Si -0.125635809 0.374365739 0.374365646
|
|
Si 0.125633949 0.125636249 0.125636191
|
|
Si 0.625634780 0.625633679 0.125635304
|
|
Si 0.625635705 0.125635915 0.625635443
|
|
Si 0.125636719 0.625635314 0.625634221
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00301745 Ry
|
|
temperature = 45.37308728 K
|
|
Ekin + Etot (const) = -62.17579562 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.00E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
total energy = -62.17906738 Ry
|
|
Harris-Foulkes estimate = -62.17906753 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.07E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
total energy = -62.17906740 Ry
|
|
Harris-Foulkes estimate = -62.17906760 Ry
|
|
estimated scf accuracy < 0.00000057 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.07E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2214 -1.0437 -1.0437 -1.0437 -1.0025 -1.0025 -1.0025 3.5903
|
|
3.5903 3.5903 3.6141 3.6141 3.6141 6.6725 6.6725 6.7776
|
|
|
|
highest occupied level (ev): 6.7776
|
|
|
|
! total energy = -62.17906748 Ry
|
|
Harris-Foulkes estimate = -62.17906748 Ry
|
|
estimated scf accuracy < 6.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00453367 0.00452555 0.00452582
|
|
atom 2 type 1 force = 0.00452119 0.00452421 0.00452648
|
|
atom 3 type 1 force = 0.00453362 0.00453544 0.00452581
|
|
atom 4 type 1 force = 0.00452166 0.00452515 0.00453241
|
|
atom 5 type 1 force = -0.00453075 -0.00453548 -0.00452981
|
|
atom 6 type 1 force = -0.00452631 -0.00452311 -0.00453208
|
|
atom 7 type 1 force = -0.00452868 -0.00452557 -0.00452030
|
|
atom 8 type 1 force = -0.00452440 -0.00452618 -0.00452833
|
|
|
|
Total force = 0.022181 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125429906 -0.125430700 -0.125430115
|
|
Si 0.374570477 0.374570822 -0.125428931
|
|
Si 0.374572745 -0.125428430 0.374570830
|
|
Si -0.125429628 0.374571995 0.374571904
|
|
Si 0.125427650 0.125429997 0.125430040
|
|
Si 0.625428557 0.625427412 0.125429063
|
|
Si 0.625429511 0.125429733 0.625429263
|
|
Si 0.125430593 0.625429172 0.625427946
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00327114 Ry
|
|
temperature = 49.18771716 K
|
|
Ekin + Etot (const) = -62.17579635 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 4.09E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
total energy = -62.17925893 Ry
|
|
Harris-Foulkes estimate = -62.17925897 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
total energy = -62.17925894 Ry
|
|
Harris-Foulkes estimate = -62.17925899 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2213 -1.0370 -1.0369 -1.0369 -1.0090 -1.0090 -1.0090 3.5941
|
|
3.5942 3.5942 3.6101 3.6101 3.6102 6.6838 6.6838 6.7548
|
|
|
|
highest occupied level (ev): 6.7548
|
|
|
|
! total energy = -62.17925896 Ry
|
|
Harris-Foulkes estimate = -62.17925896 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 = 0.00307478 0.00307055 0.00307303
|
|
atom 2 type 1 force = 0.00306806 0.00306848 0.00307052
|
|
atom 3 type 1 force = 0.00307336 0.00307540 0.00306853
|
|
atom 4 type 1 force = 0.00306942 0.00307123 0.00307406
|
|
atom 5 type 1 force = -0.00307490 -0.00307514 -0.00307127
|
|
atom 6 type 1 force = -0.00307152 -0.00307136 -0.00307170
|
|
atom 7 type 1 force = -0.00307158 -0.00307256 -0.00307150
|
|
atom 8 type 1 force = -0.00306762 -0.00306660 -0.00307167
|
|
|
|
Total force = 0.015047 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125218989 -0.125219859 -0.125219179
|
|
Si 0.374781366 0.374781684 -0.125217987
|
|
Si 0.374783746 -0.125217403 0.374781678
|
|
Si -0.125218735 0.374782964 0.374782881
|
|
Si 0.125216632 0.125219025 0.125219175
|
|
Si 0.625217619 0.625216431 0.125218108
|
|
Si 0.625218603 0.125218835 0.625218368
|
|
Si 0.125219758 0.625218323 0.625216956
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00346204 Ry
|
|
temperature = 52.05835655 K
|
|
Ekin + Etot (const) = -62.17579692 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.55E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 11.9 secs
|
|
|
|
total energy = -62.17937857 Ry
|
|
Harris-Foulkes estimate = -62.17937859 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.36E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 11.9 secs
|
|
|
|
total energy = -62.17937857 Ry
|
|
Harris-Foulkes estimate = -62.17937860 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.36E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 11.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0300 -1.0300 -1.0300 -1.0158 -1.0158 -1.0157 3.5981
|
|
3.5981 3.5981 3.6061 3.6061 3.6062 6.6954 6.6954 6.7315
|
|
|
|
highest occupied level (ev): 6.7315
|
|
|
|
! total energy = -62.17937858 Ry
|
|
Harris-Foulkes estimate = -62.17937858 Ry
|
|
estimated scf accuracy < 9.1E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00157129 0.00156709 0.00156931
|
|
atom 2 type 1 force = 0.00156446 0.00156528 0.00156913
|
|
atom 3 type 1 force = 0.00156998 0.00157248 0.00156547
|
|
atom 4 type 1 force = 0.00156921 0.00156992 0.00157085
|
|
atom 5 type 1 force = -0.00157313 -0.00157228 -0.00156867
|
|
atom 6 type 1 force = -0.00156940 -0.00156888 -0.00156960
|
|
atom 7 type 1 force = -0.00156770 -0.00156833 -0.00156657
|
|
atom 8 type 1 force = -0.00156471 -0.00156530 -0.00156993
|
|
|
|
Total force = 0.007685 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125005660 -0.125006612 -0.125005834
|
|
Si 0.374994657 0.374994950 -0.125004636
|
|
Si 0.374997156 -0.125003963 0.374994930
|
|
Si -0.125005434 0.374996344 0.374996268
|
|
Si 0.125003198 0.125005640 0.125005902
|
|
Si 0.625004272 0.625003041 0.125004743
|
|
Si 0.625005289 0.125005530 0.625005069
|
|
Si 0.125006522 0.625005071 0.625003557
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00358128 Ry
|
|
temperature = 53.85127152 K
|
|
Ekin + Etot (const) = -62.17579730 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 12.2 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 2.78E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0230 -1.0230 -1.0230 -1.0227 -1.0227 -1.0227 3.6020
|
|
3.6020 3.6020 3.6022 3.6022 3.6022 6.7072 6.7072 6.7080
|
|
|
|
highest occupied level (ev): 6.7080
|
|
|
|
! total energy = -62.17942043 Ry
|
|
Harris-Foulkes estimate = -62.17942043 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00003707 0.00003283 0.00003929
|
|
atom 2 type 1 force = 0.00003088 0.00003010 0.00003755
|
|
atom 3 type 1 force = 0.00003811 0.00004034 0.00002770
|
|
atom 4 type 1 force = 0.00003356 0.00003637 0.00003511
|
|
atom 5 type 1 force = -0.00003850 -0.00004017 -0.00002802
|
|
atom 6 type 1 force = -0.00003521 -0.00003383 -0.00002798
|
|
atom 7 type 1 force = -0.00003453 -0.00003421 -0.00004025
|
|
atom 8 type 1 force = -0.00003138 -0.00003144 -0.00004340
|
|
|
|
Total force = 0.000172 Total SCF correction = 0.000078
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124792275 -0.124793315 -0.124792429
|
|
Si 0.375207995 0.375208261 -0.124791226
|
|
Si 0.375210625 -0.124790461 0.375208224
|
|
Si -0.124792081 0.375209779 0.375209710
|
|
Si 0.124789706 0.124792194 0.124792586
|
|
Si 0.624790871 0.624789599 0.124791336
|
|
Si 0.624791922 0.124792172 0.624791708
|
|
Si 0.124793237 0.624791771 0.624790091
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00362295 Ry
|
|
temperature = 54.47795218 K
|
|
Ekin + Etot (const) = -62.17579747 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 12.6 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 1.88E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 12.6 secs
|
|
|
|
total energy = -62.17938188 Ry
|
|
Harris-Foulkes estimate = -62.17938197 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.00E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
total energy = -62.17938189 Ry
|
|
Harris-Foulkes estimate = -62.17938202 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.00E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0298 -1.0298 -1.0298 -1.0160 -1.0160 -1.0160 3.5983
|
|
3.5983 3.5983 3.6059 3.6059 3.6059 6.6845 6.7189 6.7189
|
|
|
|
highest occupied level (ev): 6.7189
|
|
|
|
! total energy = -62.17938194 Ry
|
|
Harris-Foulkes estimate = -62.17938195 Ry
|
|
estimated scf accuracy < 5.1E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00151048 -0.00151656 -0.00151274
|
|
atom 2 type 1 force = -0.00151869 -0.00151774 -0.00151495
|
|
atom 3 type 1 force = -0.00151028 -0.00150777 -0.00151693
|
|
atom 4 type 1 force = -0.00151515 -0.00151259 -0.00150913
|
|
atom 5 type 1 force = 0.00151103 0.00150847 0.00151241
|
|
atom 6 type 1 force = 0.00151154 0.00151491 0.00151169
|
|
atom 7 type 1 force = 0.00151439 0.00151275 0.00151754
|
|
atom 8 type 1 force = 0.00151765 0.00151853 0.00151210
|
|
|
|
Total force = 0.007415 Total SCF correction = 0.000027
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124581208 -0.124582346 -0.124581346
|
|
Si 0.375419002 0.375419243 -0.124580142
|
|
Si 0.375421775 -0.124579274 0.375419189
|
|
Si -0.124581053 0.375420893 0.375420835
|
|
Si 0.124578533 0.124581062 0.124581592
|
|
Si 0.624579790 0.624578483 0.124580248
|
|
Si 0.624580879 0.124581136 0.624580677
|
|
Si 0.124582283 0.624580802 0.624578946
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00358452 Ry
|
|
temperature = 53.89996825 K
|
|
Ekin + Etot (const) = -62.17579743 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
per-process dynamical memory: 4.7 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 = 4.73E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
total energy = -62.17926407 Ry
|
|
Harris-Foulkes estimate = -62.17926412 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
total energy = -62.17926408 Ry
|
|
Harris-Foulkes estimate = -62.17926415 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2213 -1.0369 -1.0369 -1.0369 -1.0091 -1.0090 -1.0090 3.5945
|
|
3.5945 3.5945 3.6098 3.6098 3.6098 6.6612 6.7306 6.7306
|
|
|
|
highest occupied level (ev): 6.7306
|
|
|
|
! total energy = -62.17926411 Ry
|
|
Harris-Foulkes estimate = -62.17926411 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00305619 -0.00306026 -0.00305755
|
|
atom 2 type 1 force = -0.00306398 -0.00306399 -0.00305711
|
|
atom 3 type 1 force = -0.00305732 -0.00305578 -0.00306448
|
|
atom 4 type 1 force = -0.00305834 -0.00305632 -0.00305778
|
|
atom 5 type 1 force = 0.00305574 0.00305494 0.00305795
|
|
atom 6 type 1 force = 0.00305638 0.00305950 0.00305669
|
|
atom 7 type 1 force = 0.00306069 0.00305986 0.00306314
|
|
atom 8 type 1 force = 0.00306302 0.00306206 0.00305913
|
|
|
|
Total force = 0.014986 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124374832 -0.124376074 -0.124374956
|
|
Si 0.375625305 0.375625522 -0.124373751
|
|
Si 0.375628233 -0.124372776 0.375625451
|
|
Si -0.124374720 0.375627315 0.375627267
|
|
Si 0.124372050 0.124374620 0.124375292
|
|
Si 0.624373400 0.624372063 0.124373853
|
|
Si 0.624374535 0.124374797 0.624374347
|
|
Si 0.124376029 0.624374533 0.624372497
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00346695 Ry
|
|
temperature = 52.13210594 K
|
|
Ekin + Etot (const) = -62.17579716 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 3.33E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2214 -1.0440 -1.0440 -1.0439 -1.0022 -1.0022 -1.0022 3.5909
|
|
3.5909 3.5909 3.6135 3.6135 3.6135 6.6385 6.7420 6.7420
|
|
|
|
highest occupied level (ev): 6.7420
|
|
|
|
! total energy = -62.17907148 Ry
|
|
Harris-Foulkes estimate = -62.17907149 Ry
|
|
estimated scf accuracy < 6.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00458207 -0.00458784 -0.00459113
|
|
atom 2 type 1 force = -0.00458876 -0.00458717 -0.00459378
|
|
atom 3 type 1 force = -0.00457984 -0.00457796 -0.00457818
|
|
atom 4 type 1 force = -0.00458422 -0.00458185 -0.00457187
|
|
atom 5 type 1 force = 0.00457732 0.00457771 0.00457931
|
|
atom 6 type 1 force = 0.00458387 0.00458505 0.00457817
|
|
atom 7 type 1 force = 0.00458384 0.00458214 0.00459076
|
|
atom 8 type 1 force = 0.00458985 0.00458991 0.00458672
|
|
|
|
Total force = 0.022456 Total SCF correction = 0.000102
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124175490 -0.124176844 -0.124175613
|
|
Si 0.375824566 0.375824760 -0.124174410
|
|
Si 0.375827661 -0.124173306 0.375824686
|
|
Si -0.124175424 0.375826705 0.375826681
|
|
Si 0.124172594 0.124175204 0.124176020
|
|
Si 0.624174046 0.624172681 0.124174485
|
|
Si 0.624175226 0.124175491 0.624175064
|
|
Si 0.124176821 0.624175309 0.624173088
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00327482 Ry
|
|
temperature = 49.24309322 K
|
|
Ekin + Etot (const) = -62.17579666 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.96E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
total energy = -62.17881202 Ry
|
|
Harris-Foulkes estimate = -62.17881217 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.53E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
total energy = -62.17881203 Ry
|
|
Harris-Foulkes estimate = -62.17881225 Ry
|
|
estimated scf accuracy < 0.00000061 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.53E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2216 -1.0509 -1.0509 -1.0509 -0.9957 -0.9956 -0.9956 3.5874
|
|
3.5875 3.5875 3.6171 3.6171 3.6171 6.6167 6.7531 6.7531
|
|
|
|
highest occupied level (ev): 6.7531
|
|
|
|
! total energy = -62.17881213 Ry
|
|
Harris-Foulkes estimate = -62.17881213 Ry
|
|
estimated scf accuracy < 9.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00606980 -0.00607208 -0.00607061
|
|
atom 2 type 1 force = -0.00607302 -0.00607310 -0.00607018
|
|
atom 3 type 1 force = -0.00606405 -0.00606621 -0.00607028
|
|
atom 4 type 1 force = -0.00607159 -0.00606657 -0.00606736
|
|
atom 5 type 1 force = 0.00606277 0.00606370 0.00607192
|
|
atom 6 type 1 force = 0.00607020 0.00607194 0.00607122
|
|
atom 7 type 1 force = 0.00606883 0.00607032 0.00606999
|
|
atom 8 type 1 force = 0.00607667 0.00607199 0.00606529
|
|
|
|
Total force = 0.029735 Total SCF correction = 0.000030
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123985464 -0.123986935 -0.123985588
|
|
Si 0.376014504 0.376014676 -0.123984387
|
|
Si 0.376017781 -0.123983147 0.376014603
|
|
Si -0.123985447 0.376016782 0.376016782
|
|
Si 0.123982443 0.123985096 0.123986069
|
|
Si 0.623984010 0.623982618 0.123984436
|
|
Si 0.623985232 0.123985503 0.623985098
|
|
Si 0.123986940 0.623985405 0.623982989
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00301615 Ry
|
|
temperature = 45.35349967 K
|
|
Ekin + Etot (const) = -62.17579598 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 4.79E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -62.17849721 Ry
|
|
Harris-Foulkes estimate = -62.17849727 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.72E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -62.17849721 Ry
|
|
Harris-Foulkes estimate = -62.17849731 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.72E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2218 -1.0576 -1.0576 -1.0576 -0.9894 -0.9894 -0.9893 3.5842
|
|
3.5842 3.5842 3.6205 3.6205 3.6205 6.5959 6.7637 6.7637
|
|
|
|
highest occupied level (ev): 6.7637
|
|
|
|
! total energy = -62.17849725 Ry
|
|
Harris-Foulkes estimate = -62.17849725 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 = -0.00749585 -0.00750170 -0.00749468
|
|
atom 2 type 1 force = -0.00750225 -0.00750033 -0.00749646
|
|
atom 3 type 1 force = -0.00749245 -0.00749144 -0.00750315
|
|
atom 4 type 1 force = -0.00749891 -0.00749622 -0.00749565
|
|
atom 5 type 1 force = 0.00749056 0.00749601 0.00749324
|
|
atom 6 type 1 force = 0.00749682 0.00749514 0.00749584
|
|
atom 7 type 1 force = 0.00749897 0.00749884 0.00750557
|
|
atom 8 type 1 force = 0.00750311 0.00749970 0.00749530
|
|
|
|
Total force = 0.036730 Total SCF correction = 0.000019
|
|
|
|
Entering Dynamics: iteration = 51
|
|
time = 0.0493 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123806944 -0.123808540 -0.123807067
|
|
Si 0.376192927 0.376193080 -0.123805871
|
|
Si 0.376196401 -0.123804487 0.376193003
|
|
Si -0.123806980 0.376195354 0.376195377
|
|
Si 0.123803790 0.123806494 0.123807619
|
|
Si 0.623805481 0.623804061 0.123805892
|
|
Si 0.623806749 0.123807025 0.623806652
|
|
Si 0.123808576 0.623807013 0.623804395
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00270214 Ry
|
|
temperature = 40.63171495 K
|
|
Ekin + Etot (const) = -62.17579512 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 14.6 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 7.19E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -62.17814081 Ry
|
|
Harris-Foulkes estimate = -62.17814082 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.17E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -62.17814081 Ry
|
|
Harris-Foulkes estimate = -62.17814083 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.17E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2220 -1.0640 -1.0640 -1.0640 -0.9834 -0.9834 -0.9834 3.5813
|
|
3.5813 3.5813 3.6236 3.6236 3.6236 6.5763 6.7736 6.7736
|
|
|
|
highest occupied level (ev): 6.7736
|
|
|
|
! total energy = -62.17814082 Ry
|
|
Harris-Foulkes estimate = -62.17814082 Ry
|
|
estimated scf accuracy < 7.4E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00884657 -0.00885242 -0.00885033
|
|
atom 2 type 1 force = -0.00885638 -0.00885425 -0.00884892
|
|
atom 3 type 1 force = -0.00884670 -0.00884363 -0.00885424
|
|
atom 4 type 1 force = -0.00884846 -0.00884791 -0.00884501
|
|
atom 5 type 1 force = 0.00884146 0.00884663 0.00884823
|
|
atom 6 type 1 force = 0.00884785 0.00884874 0.00884677
|
|
atom 7 type 1 force = 0.00885357 0.00884975 0.00885585
|
|
atom 8 type 1 force = 0.00885522 0.00885309 0.00884767
|
|
|
|
Total force = 0.043354 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 52
|
|
time = 0.0503 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123642003 -0.123643733 -0.123642131
|
|
Si 0.376357756 0.376357892 -0.123640937
|
|
Si 0.376361441 -0.123639401 0.376357812
|
|
Si -0.123642096 0.376360344 0.376360396
|
|
Si 0.123638708 0.123641470 0.123642750
|
|
Si 0.623640533 0.623639085 0.123640928
|
|
Si 0.623641856 0.123642131 0.623641800
|
|
Si 0.123643804 0.623642210 0.623639381
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00234670 Ry
|
|
temperature = 35.28708659 K
|
|
Ekin + Etot (const) = -62.17579412 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.82E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2222 -1.0701 -1.0700 -1.0700 -0.9780 -0.9779 -0.9779 3.5786
|
|
3.5786 3.5786 3.6265 3.6265 3.6265 6.5583 6.7828 6.7828
|
|
|
|
highest occupied level (ev): 6.7828
|
|
|
|
! total energy = -62.17775891 Ry
|
|
Harris-Foulkes estimate = -62.17775891 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01010873 -0.01011427 -0.01010625
|
|
atom 2 type 1 force = -0.01011158 -0.01011128 -0.01010813
|
|
atom 3 type 1 force = -0.01009938 -0.01010482 -0.01011167
|
|
atom 4 type 1 force = -0.01011223 -0.01010151 -0.01010618
|
|
atom 5 type 1 force = 0.01010273 0.01010873 0.01010257
|
|
atom 6 type 1 force = 0.01010634 0.01010280 0.01010260
|
|
atom 7 type 1 force = 0.01010496 0.01011201 0.01011875
|
|
atom 8 type 1 force = 0.01011788 0.01010834 0.01010832
|
|
|
|
Total force = 0.049519 Total SCF correction = 0.000076
|
|
|
|
Entering Dynamics: iteration = 53
|
|
time = 0.0513 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123492578 -0.123494451 -0.123492707
|
|
Si 0.376507064 0.376507185 -0.123491519
|
|
Si 0.376510980 -0.123489826 0.376507100
|
|
Si -0.123492733 0.376509829 0.376509903
|
|
Si 0.123489133 0.123491963 0.123493389
|
|
Si 0.623491098 0.623489617 0.123491471
|
|
Si 0.623492473 0.123492759 0.623492479
|
|
Si 0.123494563 0.623492923 0.623489883
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00196588 Ry
|
|
temperature = 29.56070600 K
|
|
Ekin + Etot (const) = -62.17579303 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 15.4 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.07E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -62.17736895 Ry
|
|
Harris-Foulkes estimate = -62.17736903 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.38E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -62.17736895 Ry
|
|
Harris-Foulkes estimate = -62.17736907 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.38E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2224 -1.0755 -1.0755 -1.0755 -0.9730 -0.9730 -0.9730 3.5762
|
|
3.5762 3.5762 3.6291 3.6291 3.6292 6.5420 6.7911 6.7911
|
|
|
|
highest occupied level (ev): 6.7911
|
|
|
|
! total energy = -62.17736900 Ry
|
|
Harris-Foulkes estimate = -62.17736900 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01125238 -0.01125865 -0.01125441
|
|
atom 2 type 1 force = -0.01125865 -0.01125996 -0.01125783
|
|
atom 3 type 1 force = -0.01125395 -0.01125580 -0.01126411
|
|
atom 4 type 1 force = -0.01125713 -0.01124951 -0.01124640
|
|
atom 5 type 1 force = 0.01125010 0.01125750 0.01125369
|
|
atom 6 type 1 force = 0.01125686 0.01125459 0.01125219
|
|
atom 7 type 1 force = 0.01125100 0.01125208 0.01126050
|
|
atom 8 type 1 force = 0.01126415 0.01125977 0.01125638
|
|
|
|
Total force = 0.055142 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 54
|
|
time = 0.0522 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123360425 -0.123362450 -0.123360558
|
|
Si 0.376639091 0.376639194 -0.123359380
|
|
Si 0.376643244 -0.123357528 0.376639099
|
|
Si -0.123360649 0.376642047 0.376642147
|
|
Si 0.123356826 0.123359736 0.123361301
|
|
Si 0.623358941 0.623357424 0.123359285
|
|
Si 0.623360360 0.123360658 0.623360443
|
|
Si 0.123362611 0.623360919 0.623357663
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00157710 Ry
|
|
temperature = 23.71471126 K
|
|
Ekin + Etot (const) = -62.17579190 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 3.39E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
total energy = -62.17698915 Ry
|
|
Harris-Foulkes estimate = -62.17698918 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
total energy = -62.17698915 Ry
|
|
Harris-Foulkes estimate = -62.17698919 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2227 -1.0804 -1.0804 -1.0804 -0.9686 -0.9686 -0.9686 3.5741
|
|
3.5741 3.5741 3.6314 3.6314 3.6314 6.5275 6.7985 6.7985
|
|
|
|
highest occupied level (ev): 6.7985
|
|
|
|
! total energy = -62.17698917 Ry
|
|
Harris-Foulkes estimate = -62.17698917 Ry
|
|
estimated scf accuracy < 3.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01227356 -0.01228354 -0.01227710
|
|
atom 2 type 1 force = -0.01228470 -0.01228048 -0.01227858
|
|
atom 3 type 1 force = -0.01227272 -0.01227029 -0.01228250
|
|
atom 4 type 1 force = -0.01227638 -0.01227342 -0.01226993
|
|
atom 5 type 1 force = 0.01226865 0.01227535 0.01227502
|
|
atom 6 type 1 force = 0.01227542 0.01227528 0.01227465
|
|
atom 7 type 1 force = 0.01227852 0.01227706 0.01228403
|
|
atom 8 type 1 force = 0.01228479 0.01228003 0.01227442
|
|
|
|
Total force = 0.060144 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 55
|
|
time = 0.0532 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123247111 -0.123249304 -0.123247254
|
|
Si 0.376752262 0.376752353 -0.123246089
|
|
Si 0.376756670 -0.123244064 0.376752245
|
|
Si -0.123247409 0.376755426 0.376755557
|
|
Si 0.123243352 0.123246351 0.123248055
|
|
Si 0.623245626 0.623244073 0.123245940
|
|
Si 0.623247094 0.123247401 0.623247262
|
|
Si 0.123249516 0.623247764 0.623244284
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00119838 Ry
|
|
temperature = 18.01994353 K
|
|
Ekin + Etot (const) = -62.17579079 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 16.3 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.16E-12, avg # of iterations = 11.0
|
|
|
|
total cpu time spent up to now is 16.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2229 -1.0847 -1.0847 -1.0847 -0.9648 -0.9648 -0.9648 3.5723
|
|
3.5723 3.5723 3.6334 3.6334 3.6334 6.5152 6.8049 6.8049
|
|
|
|
highest occupied level (ev): 6.8049
|
|
|
|
! total energy = -62.17663719 Ry
|
|
Harris-Foulkes estimate = -62.17663719 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01315072 -0.01315907 -0.01315799
|
|
atom 2 type 1 force = -0.01316633 -0.01316268 -0.01315261
|
|
atom 3 type 1 force = -0.01315699 -0.01315456 -0.01316304
|
|
atom 4 type 1 force = -0.01315406 -0.01315194 -0.01315493
|
|
atom 5 type 1 force = 0.01315128 0.01315170 0.01315874
|
|
atom 6 type 1 force = 0.01315464 0.01315825 0.01315720
|
|
atom 7 type 1 force = 0.01315366 0.01314879 0.01316261
|
|
atom 8 type 1 force = 0.01316852 0.01316952 0.01315002
|
|
|
|
Total force = 0.064456 Total SCF correction = 0.000080
|
|
|
|
Entering Dynamics: iteration = 56
|
|
time = 0.0542 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123153983 -0.123156356 -0.123154147
|
|
Si 0.376845223 0.376845308 -0.123152986
|
|
Si 0.376849901 -0.123150791 0.376845186
|
|
Si -0.123154359 0.376848617 0.376848775
|
|
Si 0.123150063 0.123153153 0.123155007
|
|
Si 0.623152503 0.623150919 0.123152790
|
|
Si 0.623154018 0.123154327 0.623154285
|
|
Si 0.123156634 0.623154823 0.623151089
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00084745 Ry
|
|
temperature = 12.74294113 K
|
|
Ekin + Etot (const) = -62.17578974 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 7.26E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -62.17632962 Ry
|
|
Harris-Foulkes estimate = -62.17632971 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -62.17632963 Ry
|
|
Harris-Foulkes estimate = -62.17632976 Ry
|
|
estimated scf accuracy < 0.00000039 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2231 -1.0882 -1.0882 -1.0882 -0.9617 -0.9617 -0.9617 3.5708
|
|
3.5708 3.5709 3.6350 3.6350 3.6350 6.5050 6.8101 6.8101
|
|
|
|
highest occupied level (ev): 6.8101
|
|
|
|
! total energy = -62.17632969 Ry
|
|
Harris-Foulkes estimate = -62.17632969 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01388756 -0.01388337 -0.01388749
|
|
atom 2 type 1 force = -0.01389216 -0.01388812 -0.01387820
|
|
atom 3 type 1 force = -0.01387525 -0.01388405 -0.01388858
|
|
atom 4 type 1 force = -0.01387917 -0.01387841 -0.01388017
|
|
atom 5 type 1 force = 0.01388193 0.01387696 0.01388231
|
|
atom 6 type 1 force = 0.01388421 0.01387689 0.01388189
|
|
atom 7 type 1 force = 0.01387329 0.01388568 0.01388872
|
|
atom 8 type 1 force = 0.01389471 0.01389442 0.01388153
|
|
|
|
Total force = 0.068015 Total SCF correction = 0.000035
|
|
|
|
Entering Dynamics: iteration = 57
|
|
time = 0.0552 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123082171 -0.123084719 -0.123082356
|
|
Si 0.376916860 0.376916946 -0.123081186
|
|
Si 0.376921835 -0.123078829 0.376916809
|
|
Si -0.123082613 0.376920506 0.376920688
|
|
Si 0.123078083 0.123081255 0.123083267
|
|
Si 0.623080691 0.623079065 0.123080949
|
|
Si 0.623082236 0.123082566 0.623082626
|
|
Si 0.123085079 0.623083210 0.623079201
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054086 Ry
|
|
temperature = 8.13279814 K
|
|
Ekin + Etot (const) = -62.17578883 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 17.3 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 2.37E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 17.3 secs
|
|
|
|
total energy = -62.17608126 Ry
|
|
Harris-Foulkes estimate = -62.17608128 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.87E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 17.3 secs
|
|
|
|
total energy = -62.17608126 Ry
|
|
Harris-Foulkes estimate = -62.17608129 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.87E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2232 -1.0909 -1.0909 -1.0909 -0.9593 -0.9593 -0.9593 3.5697
|
|
3.5697 3.5697 3.6362 3.6362 3.6363 6.4972 6.8141 6.8141
|
|
|
|
highest occupied level (ev): 6.8141
|
|
|
|
! total energy = -62.17608127 Ry
|
|
Harris-Foulkes estimate = -62.17608127 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 = -0.01444398 -0.01445116 -0.01444986
|
|
atom 2 type 1 force = -0.01445299 -0.01445206 -0.01444465
|
|
atom 3 type 1 force = -0.01443973 -0.01443868 -0.01444831
|
|
atom 4 type 1 force = -0.01444591 -0.01444063 -0.01443980
|
|
atom 5 type 1 force = 0.01443437 0.01444087 0.01444275
|
|
atom 6 type 1 force = 0.01444494 0.01444306 0.01444544
|
|
atom 7 type 1 force = 0.01444954 0.01444589 0.01445279
|
|
atom 8 type 1 force = 0.01445375 0.01445270 0.01444164
|
|
|
|
Total force = 0.070769 Total SCF correction = 0.000028
|
|
|
|
Entering Dynamics: iteration = 58
|
|
time = 0.0561 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123032530 -0.123035263 -0.123032745
|
|
Si 0.376966313 0.376966401 -0.123031557
|
|
Si 0.376971604 -0.123029031 0.376966255
|
|
Si -0.123033041 0.376970229 0.376970437
|
|
Si 0.123028258 0.123031523 0.123033696
|
|
Si 0.623031052 0.623029381 0.123031280
|
|
Si 0.623032634 0.123032980 0.623033151
|
|
Si 0.123035710 0.623033780 0.623029481
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00029319 Ry
|
|
temperature = 4.40863979 K
|
|
Ekin + Etot (const) = -62.17578809 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 17.8 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.21E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 17.8 secs
|
|
|
|
total energy = -62.17590382 Ry
|
|
Harris-Foulkes estimate = -62.17590383 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.39E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -62.17590382 Ry
|
|
Harris-Foulkes estimate = -62.17590384 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.39E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0928 -1.0928 -1.0928 -0.9577 -0.9577 -0.9577 3.5690
|
|
3.5690 3.5690 3.6371 3.6371 3.6371 6.4918 6.8169 6.8169
|
|
|
|
highest occupied level (ev): 6.8169
|
|
|
|
! total energy = -62.17590383 Ry
|
|
Harris-Foulkes estimate = -62.17590383 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01483150 -0.01484101 -0.01483841
|
|
atom 2 type 1 force = -0.01484331 -0.01483900 -0.01483208
|
|
atom 3 type 1 force = -0.01482810 -0.01482843 -0.01484188
|
|
atom 4 type 1 force = -0.01483775 -0.01483183 -0.01482850
|
|
atom 5 type 1 force = 0.01482349 0.01483472 0.01483414
|
|
atom 6 type 1 force = 0.01483483 0.01483244 0.01483258
|
|
atom 7 type 1 force = 0.01483850 0.01483479 0.01484376
|
|
atom 8 type 1 force = 0.01484385 0.01483834 0.01483039
|
|
|
|
Total force = 0.072677 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 59
|
|
time = 0.0571 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123005655 -0.123008587 -0.123005909
|
|
Si 0.376992982 0.376993079 -0.123004694
|
|
Si 0.376998613 -0.123001993 0.376992919
|
|
Si -0.123006244 0.376997186 0.376997425
|
|
Si 0.123001187 0.123004561 0.123006895
|
|
Si 0.623004183 0.623002464 0.123004379
|
|
Si 0.623005808 0.123006163 0.623006461
|
|
Si 0.123009126 0.623007127 0.623002524
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011628 Ry
|
|
temperature = 1.74843275 K
|
|
Ekin + Etot (const) = -62.17578755 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
per-process dynamical memory: 4.9 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-12, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 18.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0939 -1.0939 -1.0939 -0.9568 -0.9568 -0.9568 3.5686
|
|
3.5686 3.5686 3.6376 3.6376 3.6376 6.4889 6.8184 6.8184
|
|
|
|
highest occupied level (ev): 6.8184
|
|
|
|
! total energy = -62.17580586 Ry
|
|
Harris-Foulkes estimate = -62.17580586 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01503835 -0.01505282 -0.01505270
|
|
atom 2 type 1 force = -0.01505997 -0.01505256 -0.01504769
|
|
atom 3 type 1 force = -0.01504624 -0.01503951 -0.01504975
|
|
atom 4 type 1 force = -0.01504038 -0.01503992 -0.01503507
|
|
atom 5 type 1 force = 0.01503540 0.01504025 0.01504743
|
|
atom 6 type 1 force = 0.01504372 0.01504459 0.01504030
|
|
atom 7 type 1 force = 0.01504688 0.01504110 0.01505611
|
|
atom 8 type 1 force = 0.01505895 0.01505886 0.01504136
|
|
|
|
Total force = 0.073711 Total SCF correction = 0.000072
|
|
|
|
Entering Dynamics: iteration = 60
|
|
time = 0.0581 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123001862 -0.123005016 -0.123002179
|
|
Si 0.376996535 0.376996652 -0.123000929
|
|
Si 0.377002526 -0.122998039 0.376996483
|
|
Si -0.123002533 0.377001058 0.377001335
|
|
Si 0.122997194 0.123000686 0.123003190
|
|
Si 0.623000406 0.622998639 0.123000564
|
|
Si 0.623002078 0.123002434 0.623002881
|
|
Si 0.123005656 0.623003588 0.622998655
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001861 Ry
|
|
temperature = 0.27979375 K
|
|
Ekin + Etot (const) = -62.17578725 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 4.84E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
total energy = -62.17579207 Ry
|
|
Harris-Foulkes estimate = -62.17579210 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 18.9 secs
|
|
|
|
total energy = -62.17579207 Ry
|
|
Harris-Foulkes estimate = -62.17579212 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 18.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0940 -1.0940 -1.0940 -0.9567 -0.9567 -0.9566 3.5685
|
|
3.5685 3.5685 3.6376 3.6376 3.6376 6.4885 6.8186 6.8186
|
|
|
|
highest occupied level (ev): 6.8186
|
|
|
|
! total energy = -62.17579209 Ry
|
|
Harris-Foulkes estimate = -62.17579209 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 = -0.01507150 -0.01508381 -0.01507892
|
|
atom 2 type 1 force = -0.01508552 -0.01508056 -0.01507468
|
|
atom 3 type 1 force = -0.01507002 -0.01506816 -0.01508308
|
|
atom 4 type 1 force = -0.01507518 -0.01506991 -0.01506620
|
|
atom 5 type 1 force = 0.01506563 0.01507482 0.01507520
|
|
atom 6 type 1 force = 0.01507212 0.01507064 0.01507104
|
|
atom 7 type 1 force = 0.01507582 0.01507472 0.01508512
|
|
atom 8 type 1 force = 0.01508866 0.01508225 0.01507152
|
|
|
|
Total force = 0.073855 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 61
|
|
time = 0.0590 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123021204 -0.123024599 -0.123021595
|
|
Si 0.376976933 0.376977077 -0.123020303
|
|
Si 0.376983309 -0.123017215 0.376976895
|
|
Si -0.123021961 0.376981798 0.376982119
|
|
Si 0.123016326 0.123019949 0.123022626
|
|
Si 0.623019763 0.623017946 0.123019881
|
|
Si 0.623021489 0.123021844 0.623022456
|
|
Si 0.123025346 0.623023199 0.623017920
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000488 Ry
|
|
temperature = 0.07335580 K
|
|
Ekin + Etot (const) = -62.17578721 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.11E-09, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
total energy = -62.17586278 Ry
|
|
Harris-Foulkes estimate = -62.17586334 Ry
|
|
estimated scf accuracy < 0.00000077 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
total energy = -62.17586281 Ry
|
|
Harris-Foulkes estimate = -62.17586365 Ry
|
|
estimated scf accuracy < 0.00000235 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0933 -1.0933 -1.0932 -0.9573 -0.9573 -0.9573 3.5688
|
|
3.5688 3.5688 3.6373 3.6373 3.6373 6.4906 6.8175 6.8175
|
|
|
|
highest occupied level (ev): 6.8175
|
|
|
|
! total energy = -62.17586318 Ry
|
|
Harris-Foulkes estimate = -62.17586318 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 = -0.01492110 -0.01493300 -0.01492708
|
|
atom 2 type 1 force = -0.01492936 -0.01493216 -0.01492255
|
|
atom 3 type 1 force = -0.01491992 -0.01491291 -0.01492947
|
|
atom 4 type 1 force = -0.01492142 -0.01491371 -0.01491343
|
|
atom 5 type 1 force = 0.01490790 0.01492317 0.01492492
|
|
atom 6 type 1 force = 0.01492154 0.01491650 0.01491531
|
|
atom 7 type 1 force = 0.01492526 0.01491910 0.01493581
|
|
atom 8 type 1 force = 0.01493711 0.01493302 0.01491650
|
|
|
|
Total force = 0.073108 Total SCF correction = 0.000047
|
|
|
|
Entering Dynamics: iteration = 62
|
|
time = 0.0600 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123063448 -0.123067102 -0.123063922
|
|
Si 0.376934415 0.376934582 -0.123062582
|
|
Si 0.376941190 -0.123059281 0.376934392
|
|
Si -0.123064293 0.376939647 0.376940012
|
|
Si 0.123058341 0.123062119 0.123064970
|
|
Si 0.623062024 0.623060150 0.123062093
|
|
Si 0.623063809 0.123064154 0.623064956
|
|
Si 0.123067964 0.623065732 0.623060081
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007575 Ry
|
|
temperature = 1.13904939 K
|
|
Ekin + Etot (const) = -62.17578743 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 19.9 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 8.16E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 19.9 secs
|
|
|
|
total energy = -62.17601567 Ry
|
|
Harris-Foulkes estimate = -62.17601572 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 20.0 secs
|
|
|
|
total energy = -62.17601567 Ry
|
|
Harris-Foulkes estimate = -62.17601574 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 20.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0917 -1.0917 -1.0916 -0.9587 -0.9587 -0.9587 3.5694
|
|
3.5695 3.5695 3.6366 3.6366 3.6366 6.4952 6.8151 6.8152
|
|
|
|
highest occupied level (ev): 6.8152
|
|
|
|
! total energy = -62.17601570 Ry
|
|
Harris-Foulkes estimate = -62.17601570 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 = -0.01458504 -0.01460417 -0.01459151
|
|
atom 2 type 1 force = -0.01460238 -0.01459567 -0.01459075
|
|
atom 3 type 1 force = -0.01459381 -0.01458376 -0.01459444
|
|
atom 4 type 1 force = -0.01458136 -0.01457912 -0.01458668
|
|
atom 5 type 1 force = 0.01457657 0.01459228 0.01459117
|
|
atom 6 type 1 force = 0.01458813 0.01458323 0.01458484
|
|
atom 7 type 1 force = 0.01459610 0.01459034 0.01460153
|
|
atom 8 type 1 force = 0.01460179 0.01459688 0.01458585
|
|
|
|
Total force = 0.071480 Total SCF correction = 0.000069
|
|
|
|
Entering Dynamics: iteration = 63
|
|
time = 0.0610 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123128080 -0.123132022 -0.123128647
|
|
Si 0.376869483 0.376869683 -0.123127256
|
|
Si 0.376876670 -0.123123732 0.376869486
|
|
Si -0.123129007 0.376875117 0.376875515
|
|
Si 0.123122730 0.123126687 0.123129710
|
|
Si 0.623126677 0.623124738 0.123126692
|
|
Si 0.623128533 0.123128859 0.623129869
|
|
Si 0.123132995 0.623130670 0.623124630
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00022781 Ry
|
|
temperature = 3.42560273 K
|
|
Ekin + Etot (const) = -62.17578789 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 20.4 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.19E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 20.4 secs
|
|
|
|
total energy = -62.17624225 Ry
|
|
Harris-Foulkes estimate = -62.17624237 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.38E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 20.5 secs
|
|
|
|
total energy = -62.17624225 Ry
|
|
Harris-Foulkes estimate = -62.17624244 Ry
|
|
estimated scf accuracy < 0.00000055 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.38E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 20.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2231 -1.0892 -1.0892 -1.0892 -0.9609 -0.9609 -0.9609 3.5704
|
|
3.5704 3.5705 3.6354 3.6355 3.6355 6.5023 6.8115 6.8115
|
|
|
|
highest occupied level (ev): 6.8115
|
|
|
|
! total energy = -62.17624233 Ry
|
|
Harris-Foulkes estimate = -62.17624233 Ry
|
|
estimated scf accuracy < 2.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01407800 -0.01409641 -0.01408449
|
|
atom 2 type 1 force = -0.01409920 -0.01408867 -0.01408382
|
|
atom 3 type 1 force = -0.01407835 -0.01407177 -0.01408895
|
|
atom 4 type 1 force = -0.01407909 -0.01407717 -0.01407725
|
|
atom 5 type 1 force = 0.01406115 0.01408275 0.01408316
|
|
atom 6 type 1 force = 0.01408952 0.01407441 0.01407586
|
|
atom 7 type 1 force = 0.01409214 0.01408256 0.01409991
|
|
atom 8 type 1 force = 0.01409183 0.01409431 0.01407559
|
|
|
|
Total force = 0.068995 Total SCF correction = 0.000051
|
|
|
|
Entering Dynamics: iteration = 64
|
|
time = 0.0619 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123214321 -0.123218580 -0.123214990
|
|
Si 0.376782910 0.376783159 -0.123213549
|
|
Si 0.376790541 -0.123209782 0.376782955
|
|
Si -0.123215331 0.376788980 0.376789410
|
|
Si 0.123208702 0.123212871 0.123216068
|
|
Si 0.623212956 0.623210929 0.123212897
|
|
Si 0.623214888 0.123215180 0.623216424
|
|
Si 0.123219656 0.623217242 0.623210785
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00045377 Ry
|
|
temperature = 6.82322943 K
|
|
Ekin + Etot (const) = -62.17578857 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 4.99E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
total energy = -62.17653217 Ry
|
|
Harris-Foulkes estimate = -62.17653225 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.70E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
total energy = -62.17653217 Ry
|
|
Harris-Foulkes estimate = -62.17653230 Ry
|
|
estimated scf accuracy < 0.00000036 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.70E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2229 -1.0859 -1.0859 -1.0859 -0.9638 -0.9637 -0.9637 3.5718
|
|
3.5718 3.5718 3.6340 3.6340 3.6340 6.5117 6.8067 6.8067
|
|
|
|
highest occupied level (ev): 6.8067
|
|
|
|
! total energy = -62.17653223 Ry
|
|
Harris-Foulkes estimate = -62.17653223 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01339928 -0.01342052 -0.01341224
|
|
atom 2 type 1 force = -0.01342407 -0.01341794 -0.01340629
|
|
atom 3 type 1 force = -0.01340552 -0.01339668 -0.01341830
|
|
atom 4 type 1 force = -0.01340714 -0.01340170 -0.01340096
|
|
atom 5 type 1 force = 0.01339097 0.01341276 0.01341018
|
|
atom 6 type 1 force = 0.01340709 0.01340382 0.01340240
|
|
atom 7 type 1 force = 0.01341345 0.01340625 0.01342200
|
|
atom 8 type 1 force = 0.01342450 0.01341400 0.01340322
|
|
|
|
Total force = 0.065692 Total SCF correction = 0.000036
|
|
|
|
Entering Dynamics: iteration = 65
|
|
time = 0.0629 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123321128 -0.123325737 -0.123321921
|
|
Si 0.376675731 0.376676040 -0.123320420
|
|
Si 0.376683835 -0.123316396 0.376675828
|
|
Si -0.123322235 0.376682272 0.376682736
|
|
Si 0.123315228 0.123319643 0.123323009
|
|
Si 0.623319815 0.623317695 0.123319673
|
|
Si 0.623321832 0.123322079 0.623323582
|
|
Si 0.123326923 0.623324404 0.623317513
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00074280 Ry
|
|
temperature = 11.16934151 K
|
|
Ekin + Etot (const) = -62.17578943 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 21.5 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.27E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
total energy = -62.17687155 Ry
|
|
Harris-Foulkes estimate = -62.17687159 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
total energy = -62.17687155 Ry
|
|
Harris-Foulkes estimate = -62.17687161 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2227 -1.0819 -1.0819 -1.0819 -0.9673 -0.9673 -0.9673 3.5734
|
|
3.5735 3.5735 3.6321 3.6321 3.6321 6.5233 6.8007 6.8007
|
|
|
|
highest occupied level (ev): 6.8007
|
|
|
|
! total energy = -62.17687158 Ry
|
|
Harris-Foulkes estimate = -62.17687158 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 = -0.01258078 -0.01258550 -0.01258215
|
|
atom 2 type 1 force = -0.01258653 -0.01258185 -0.01257464
|
|
atom 3 type 1 force = -0.01255858 -0.01256870 -0.01258714
|
|
atom 4 type 1 force = -0.01258391 -0.01257353 -0.01256574
|
|
atom 5 type 1 force = 0.01257071 0.01257733 0.01257941
|
|
atom 6 type 1 force = 0.01256784 0.01256921 0.01257247
|
|
atom 7 type 1 force = 0.01257224 0.01257896 0.01258788
|
|
atom 8 type 1 force = 0.01259901 0.01258409 0.01256991
|
|
|
|
Total force = 0.061617 Total SCF correction = 0.000046
|
|
|
|
Entering Dynamics: iteration = 66
|
|
time = 0.0639 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123447247 -0.123452212 -0.123448164
|
|
Si 0.376549233 0.376549608 -0.123446592
|
|
Si 0.376557852 -0.123442302 0.376549380
|
|
Si -0.123448454 0.376556264 0.376556774
|
|
Si 0.123441050 0.123445720 0.123449259
|
|
Si 0.623445964 0.623443754 0.123445748
|
|
Si 0.623448073 0.123448286 0.623450061
|
|
Si 0.123453528 0.623450882 0.623443534
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00108114 Ry
|
|
temperature = 16.25697196 K
|
|
Ekin + Etot (const) = -62.17579044 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 22.1 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 5.23E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 22.1 secs
|
|
|
|
total energy = -62.17724426 Ry
|
|
Harris-Foulkes estimate = -62.17724434 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.91E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 22.2 secs
|
|
|
|
total energy = -62.17724427 Ry
|
|
Harris-Foulkes estimate = -62.17724438 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 3 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 22.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2225 -1.0772 -1.0772 -1.0772 -0.9715 -0.9715 -0.9715 3.5754
|
|
3.5754 3.5755 3.6299 3.6299 3.6299 6.5371 6.7936 6.7936
|
|
|
|
highest occupied level (ev): 6.7936
|
|
|
|
! total energy = -62.17724432 Ry
|
|
Harris-Foulkes estimate = -62.17724432 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 = -0.01159326 -0.01161000 -0.01160651
|
|
atom 2 type 1 force = -0.01161959 -0.01160667 -0.01159855
|
|
atom 3 type 1 force = -0.01159058 -0.01159088 -0.01161136
|
|
atom 4 type 1 force = -0.01159786 -0.01159356 -0.01158494
|
|
atom 5 type 1 force = 0.01158422 0.01160335 0.01160470
|
|
atom 6 type 1 force = 0.01159493 0.01159041 0.01159338
|
|
atom 7 type 1 force = 0.01160476 0.01159941 0.01160974
|
|
atom 8 type 1 force = 0.01161737 0.01160793 0.01159354
|
|
|
|
Total force = 0.056830 Total SCF correction = 0.000052
|
|
|
|
Entering Dynamics: iteration = 67
|
|
time = 0.0648 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123591160 -0.123596507 -0.123592223
|
|
Si 0.376404899 0.376405360 -0.123590567
|
|
Si 0.376414079 -0.123585999 0.376405109
|
|
Si -0.123592475 0.376412461 0.376413030
|
|
Si 0.123584653 0.123589608 0.123593322
|
|
Si 0.623589911 0.623587603 0.123589617
|
|
Si 0.623592127 0.123592297 0.623594360
|
|
Si 0.123597966 0.623595177 0.623587351
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00145279 Ry
|
|
temperature = 21.84538712 K
|
|
Ekin + Etot (const) = -62.17579153 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.06E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
total energy = -62.17763290 Ry
|
|
Harris-Foulkes estimate = -62.17763297 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.97E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
total energy = -62.17763291 Ry
|
|
Harris-Foulkes estimate = -62.17763301 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.97E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 22.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2223 -1.0719 -1.0719 -1.0719 -0.9763 -0.9763 -0.9763 3.5778
|
|
3.5778 3.5778 3.6274 3.6274 3.6274 6.5528 6.7856 6.7856
|
|
|
|
highest occupied level (ev): 6.7856
|
|
|
|
! total energy = -62.17763295 Ry
|
|
Harris-Foulkes estimate = -62.17763295 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01049901 -0.01050535 -0.01049944
|
|
atom 2 type 1 force = -0.01049745 -0.01049640 -0.01048701
|
|
atom 3 type 1 force = -0.01046920 -0.01047864 -0.01050002
|
|
atom 4 type 1 force = -0.01050135 -0.01048640 -0.01048046
|
|
atom 5 type 1 force = 0.01046331 0.01049126 0.01049165
|
|
atom 6 type 1 force = 0.01049570 0.01048306 0.01048771
|
|
atom 7 type 1 force = 0.01050863 0.01049498 0.01050479
|
|
atom 8 type 1 force = 0.01049937 0.01049750 0.01048278
|
|
|
|
Total force = 0.051399 Total SCF correction = 0.000062
|
|
|
|
Entering Dynamics: iteration = 68
|
|
time = 0.0658 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123751189 -0.123756928 -0.123752397
|
|
Si 0.376244453 0.376245002 -0.123750639
|
|
Si 0.376254236 -0.123745781 0.376244721
|
|
Si -0.123752615 0.376252562 0.376253199
|
|
Si 0.123744316 0.123749599 0.123753488
|
|
Si 0.623749969 0.623747543 0.123749585
|
|
Si 0.623752311 0.123752418 0.623754784
|
|
Si 0.123758519 0.623755585 0.623747259
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00184029 Ry
|
|
temperature = 27.67224952 K
|
|
Ekin + Etot (const) = -62.17579266 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 23.5 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 3.68E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 23.5 secs
|
|
|
|
total energy = -62.17801933 Ry
|
|
Harris-Foulkes estimate = -62.17801943 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.55E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
total energy = -62.17801934 Ry
|
|
Harris-Foulkes estimate = -62.17801949 Ry
|
|
estimated scf accuracy < 0.00000042 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.55E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2220 -1.0660 -1.0660 -1.0660 -0.9816 -0.9816 -0.9816 3.5804
|
|
3.5804 3.5804 3.6246 3.6246 3.6246 6.5703 6.7767 6.7767
|
|
|
|
highest occupied level (ev): 6.7767
|
|
|
|
! total energy = -62.17801940 Ry
|
|
Harris-Foulkes estimate = -62.17801940 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00927586 -0.00927914 -0.00927299
|
|
atom 2 type 1 force = -0.00927234 -0.00927532 -0.00926316
|
|
atom 3 type 1 force = -0.00923827 -0.00925405 -0.00927915
|
|
atom 4 type 1 force = -0.00928246 -0.00926026 -0.00925384
|
|
atom 5 type 1 force = 0.00926151 0.00926818 0.00927231
|
|
atom 6 type 1 force = 0.00924927 0.00925559 0.00925778
|
|
atom 7 type 1 force = 0.00925762 0.00926953 0.00928325
|
|
atom 8 type 1 force = 0.00930051 0.00927548 0.00925580
|
|
|
|
Total force = 0.045400 Total SCF correction = 0.000086
|
|
|
|
Entering Dynamics: iteration = 69
|
|
time = 0.0668 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123925456 -0.123931592 -0.123926806
|
|
Si 0.376069774 0.376070406 -0.123924929
|
|
Si 0.376080212 -0.123919766 0.376070091
|
|
Si -0.123927003 0.376078449 0.376079163
|
|
Si 0.123918196 0.123923817 0.123927887
|
|
Si 0.623924223 0.623921690 0.123923763
|
|
Si 0.623926705 0.123926767 0.623929457
|
|
Si 0.123933349 0.623930231 0.623921374
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00222564 Ry
|
|
temperature = 33.46664940 K
|
|
Ekin + Etot (const) = -62.17579376 Ry
|
|
|
|
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 24.1 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.89E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 24.1 secs
|
|
|
|
total energy = -62.17838574 Ry
|
|
Harris-Foulkes estimate = -62.17838598 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-09, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 24.2 secs
|
|
|
|
total energy = -62.17838576 Ry
|
|
Harris-Foulkes estimate = -62.17838611 Ry
|
|
estimated scf accuracy < 0.00000096 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 24.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2218 -1.0598 -1.0597 -1.0597 -0.9874 -0.9874 -0.9874 3.5832
|
|
3.5832 3.5833 3.6215 3.6215 3.6215 6.5894 6.7669 6.7669
|
|
|
|
highest occupied level (ev): 6.7669
|
|
|
|
! total energy = -62.17838591 Ry
|
|
Harris-Foulkes estimate = -62.17838591 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 = -0.00794075 -0.00795856 -0.00794451
|
|
atom 2 type 1 force = -0.00795895 -0.00795384 -0.00794333
|
|
atom 3 type 1 force = -0.00793078 -0.00792703 -0.00795086
|
|
atom 4 type 1 force = -0.00794461 -0.00793467 -0.00793498
|
|
atom 5 type 1 force = 0.00792653 0.00794786 0.00794792
|
|
atom 6 type 1 force = 0.00793425 0.00793189 0.00793419
|
|
atom 7 type 1 force = 0.00794999 0.00794409 0.00795858
|
|
atom 8 type 1 force = 0.00796432 0.00795025 0.00793298
|
|
|
|
Total force = 0.038915 Total SCF correction = 0.000031
|
|
|
|
Entering Dynamics: iteration = 70
|
|
time = 0.0677 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124111912 -0.124118472 -0.124113408
|
|
Si 0.375882878 0.375883601 -0.124111412
|
|
Si 0.375894016 -0.124105920 0.375883256
|
|
Si -0.124113585 0.375892156 0.375892948
|
|
Si 0.124104242 0.124110234 0.124114486
|
|
Si 0.624110656 0.624108012 0.124110119
|
|
Si 0.624113302 0.124113309 0.624116346
|
|
Si 0.124120403 0.624117080 0.624107665
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00259111 Ry
|
|
temperature = 38.96229898 K
|
|
Ekin + Etot (const) = -62.17579480 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 24.8 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 6.24E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 24.8 secs
|
|
|
|
total energy = -62.17871580 Ry
|
|
Harris-Foulkes estimate = -62.17871588 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 24.9 secs
|
|
|
|
total energy = -62.17871581 Ry
|
|
Harris-Foulkes estimate = -62.17871592 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 24.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2216 -1.0531 -1.0531 -1.0531 -0.9936 -0.9936 -0.9935 3.5864
|
|
3.5864 3.5864 3.6182 3.6182 3.6182 6.6098 6.7566 6.7566
|
|
|
|
highest occupied level (ev): 6.7566
|
|
|
|
! total energy = -62.17871585 Ry
|
|
Harris-Foulkes estimate = -62.17871585 Ry
|
|
estimated scf accuracy < 7.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00655091 -0.00655682 -0.00654471
|
|
atom 2 type 1 force = -0.00654035 -0.00654571 -0.00653253
|
|
atom 3 type 1 force = -0.00650634 -0.00651930 -0.00654619
|
|
atom 4 type 1 force = -0.00655402 -0.00652998 -0.00652875
|
|
atom 5 type 1 force = 0.00649839 0.00653857 0.00654233
|
|
atom 6 type 1 force = 0.00654917 0.00652473 0.00652774
|
|
atom 7 type 1 force = 0.00656107 0.00654390 0.00655780
|
|
atom 8 type 1 force = 0.00654300 0.00654462 0.00652432
|
|
|
|
Total force = 0.032029 Total SCF correction = 0.000086
|
|
|
|
Entering Dynamics: iteration = 71
|
|
time = 0.0687 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124308422 -0.124315416 -0.124310057
|
|
Si 0.375685943 0.375686749 -0.124307922
|
|
Si 0.375697832 -0.124302080 0.375686373
|
|
Si -0.124310228 0.375695841 0.375696712
|
|
Si 0.124300262 0.124306687 0.124311127
|
|
Si 0.624307142 0.624304349 0.124306495
|
|
Si 0.624309970 0.124309896 0.624313301
|
|
Si 0.124317500 0.624313974 0.624303971
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00292015 Ry
|
|
temperature = 43.90996877 K
|
|
Ekin + Etot (const) = -62.17579570 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 25.5 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 8.24E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 25.6 secs
|
|
|
|
total energy = -62.17899436 Ry
|
|
Harris-Foulkes estimate = -62.17899459 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 25.6 secs
|
|
|
|
total energy = -62.17899437 Ry
|
|
Harris-Foulkes estimate = -62.17899470 Ry
|
|
estimated scf accuracy < 0.00000090 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 25.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2215 -1.0462 -1.0462 -1.0462 -1.0001 -1.0001 -1.0001 3.5897
|
|
3.5898 3.5898 3.6147 3.6147 3.6147 6.6314 6.7457 6.7457
|
|
|
|
highest occupied level (ev): 6.7457
|
|
|
|
! total energy = -62.17899452 Ry
|
|
Harris-Foulkes estimate = -62.17899452 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 = -0.00507437 -0.00508645 -0.00507537
|
|
atom 2 type 1 force = -0.00507979 -0.00507725 -0.00506427
|
|
atom 3 type 1 force = -0.00504511 -0.00505372 -0.00508185
|
|
atom 4 type 1 force = -0.00507651 -0.00505797 -0.00505412
|
|
atom 5 type 1 force = 0.00505538 0.00507008 0.00507375
|
|
atom 6 type 1 force = 0.00505389 0.00505567 0.00505937
|
|
atom 7 type 1 force = 0.00506468 0.00507030 0.00508460
|
|
atom 8 type 1 force = 0.00510183 0.00507934 0.00505789
|
|
|
|
Total force = 0.024833 Total SCF correction = 0.000060
|
|
|
|
Entering Dynamics: iteration = 72
|
|
time = 0.0697 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124512722 -0.124520167 -0.124514496
|
|
Si 0.375481212 0.375482104 -0.124512206
|
|
Si 0.375493905 -0.124505997 0.375481690
|
|
Si -0.124514663 0.375491762 0.375492718
|
|
Si 0.124504043 0.124510923 0.124515556
|
|
Si 0.624511385 0.624508446 0.124510637
|
|
Si 0.624514412 0.124514266 0.624518060
|
|
Si 0.124522428 0.624518665 0.624508041
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00319806 Ry
|
|
temperature = 48.08894324 K
|
|
Ekin + Etot (const) = -62.17579645 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 26.3 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 2.22E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 26.3 secs
|
|
|
|
total energy = -62.17920961 Ry
|
|
Harris-Foulkes estimate = -62.17920980 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.35E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 26.4 secs
|
|
|
|
total energy = -62.17920962 Ry
|
|
Harris-Foulkes estimate = -62.17920990 Ry
|
|
estimated scf accuracy < 0.00000074 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.35E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 26.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2213 -1.0392 -1.0392 -1.0392 -1.0068 -1.0068 -1.0068 3.5933
|
|
3.5933 3.5933 3.6110 3.6110 3.6110 6.6538 6.7343 6.7343
|
|
|
|
highest occupied level (ev): 6.7343
|
|
|
|
! total energy = -62.17920974 Ry
|
|
Harris-Foulkes estimate = -62.17920974 Ry
|
|
estimated scf accuracy < 8.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00355568 -0.00357392 -0.00356232
|
|
atom 2 type 1 force = -0.00357048 -0.00356513 -0.00354871
|
|
atom 3 type 1 force = -0.00353344 -0.00353711 -0.00356969
|
|
atom 4 type 1 force = -0.00355955 -0.00354331 -0.00353902
|
|
atom 5 type 1 force = 0.00353245 0.00355579 0.00355904
|
|
atom 6 type 1 force = 0.00354436 0.00354350 0.00354781
|
|
atom 7 type 1 force = 0.00356080 0.00355509 0.00356878
|
|
atom 8 type 1 force = 0.00358154 0.00356510 0.00354412
|
|
|
|
Total force = 0.017415 Total SCF correction = 0.000029
|
|
|
|
Entering Dynamics: iteration = 73
|
|
time = 0.0706 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124722479 -0.124730405 -0.124724402
|
|
Si 0.375270999 0.375271986 -0.124721936
|
|
Si 0.375284554 -0.124715344 0.375271528
|
|
Si -0.124724561 0.375282243 0.375283292
|
|
Si 0.124713246 0.124720616 0.124725448
|
|
Si 0.624721069 0.624717982 0.124720224
|
|
Si 0.624724319 0.124724092 0.624728297
|
|
Si 0.124732854 0.624728828 0.624717550
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00341273 Ry
|
|
temperature = 51.31685321 K
|
|
Ekin + Etot (const) = -62.17579701 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 27.1 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 4.04E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 27.2 secs
|
|
|
|
total energy = -62.17935239 Ry
|
|
Harris-Foulkes estimate = -62.17935242 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 27.2 secs
|
|
|
|
total energy = -62.17935239 Ry
|
|
Harris-Foulkes estimate = -62.17935244 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 27.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0321 -1.0321 -1.0321 -1.0138 -1.0137 -1.0137 3.5971
|
|
3.5971 3.5971 3.6072 3.6072 3.6072 6.6769 6.7227 6.7227
|
|
|
|
highest occupied level (ev): 6.7227
|
|
|
|
! total energy = -62.17935241 Ry
|
|
Harris-Foulkes estimate = -62.17935241 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 = -0.00200288 -0.00203199 -0.00202060
|
|
atom 2 type 1 force = -0.00204450 -0.00202483 -0.00200731
|
|
atom 3 type 1 force = -0.00200228 -0.00199548 -0.00202966
|
|
atom 4 type 1 force = -0.00200648 -0.00200353 -0.00199857
|
|
atom 5 type 1 force = 0.00198038 0.00201451 0.00202091
|
|
atom 6 type 1 force = 0.00201400 0.00200136 0.00200505
|
|
atom 7 type 1 force = 0.00203082 0.00201365 0.00202946
|
|
atom 8 type 1 force = 0.00203094 0.00202632 0.00200072
|
|
|
|
Total force = 0.009867 Total SCF correction = 0.000047
|
|
|
|
Entering Dynamics: iteration = 74
|
|
time = 0.0716 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124935311 -0.124943761 -0.124937411
|
|
Si 0.375057649 0.375058761 -0.124934748
|
|
Si 0.375072130 -0.124927753 0.375058250
|
|
Si -0.124937540 0.375069650 0.375070798
|
|
Si 0.124925488 0.124933402 0.124938441
|
|
Si 0.624933844 0.624930590 0.124932890
|
|
Si 0.624937344 0.124937009 0.624941649
|
|
Si 0.124946397 0.624942102 0.624930131
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00355506 Ry
|
|
temperature = 53.45702463 K
|
|
Ekin + Etot (const) = -62.17579735 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 27.8 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 8.64E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
total energy = -62.17941676 Ry
|
|
Harris-Foulkes estimate = -62.17941684 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
total energy = -62.17941677 Ry
|
|
Harris-Foulkes estimate = -62.17941688 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0250 -1.0250 -1.0249 -1.0208 -1.0208 -1.0207 3.6009
|
|
3.6009 3.6009 3.6033 3.6033 3.6033 6.7004 6.7110 6.7110
|
|
|
|
highest occupied level (ev): 6.7110
|
|
|
|
! total energy = -62.17941682 Ry
|
|
Harris-Foulkes estimate = -62.17941682 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00046804 -0.00048335 -0.00047104
|
|
atom 2 type 1 force = -0.00048208 -0.00047655 -0.00045693
|
|
atom 3 type 1 force = -0.00043845 -0.00044468 -0.00048260
|
|
atom 4 type 1 force = -0.00047008 -0.00045390 -0.00044788
|
|
atom 5 type 1 force = 0.00043400 0.00046441 0.00047253
|
|
atom 6 type 1 force = 0.00045939 0.00045032 0.00045679
|
|
atom 7 type 1 force = 0.00047536 0.00046551 0.00047903
|
|
atom 8 type 1 force = 0.00048990 0.00047822 0.00045009
|
|
|
|
Total force = 0.002277 Total SCF correction = 0.000049
|
|
|
|
Entering Dynamics: iteration = 75
|
|
time = 0.0726 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125148861 -0.125157859 -0.125151142
|
|
Si 0.374843558 0.374844804 -0.125148261
|
|
Si 0.374859032 -0.125140845 0.374844231
|
|
Si -0.125151239 0.374856360 0.374857616
|
|
Si 0.125138396 0.125146901 0.125152160
|
|
Si 0.625147324 0.625143890 0.125146256
|
|
Si 0.625151098 0.125150641 0.625155737
|
|
Si 0.125160692 0.625156109 0.625143402
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00361934 Ry
|
|
temperature = 54.42366122 K
|
|
Ekin + Etot (const) = -62.17579747 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 28.5 secs
|
|
|
|
per-process dynamical memory: 4.9 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 = 1.26E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 28.6 secs
|
|
|
|
total energy = -62.17940077 Ry
|
|
Harris-Foulkes estimate = -62.17940083 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.65E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 28.7 secs
|
|
|
|
total energy = -62.17940077 Ry
|
|
Harris-Foulkes estimate = -62.17940086 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.65E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 28.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2212 -1.0278 -1.0278 -1.0278 -1.0180 -1.0180 -1.0180 3.5993
|
|
3.5993 3.5994 3.6049 3.6049 3.6049 6.6992 6.6992 6.7239
|
|
|
|
highest occupied level (ev): 6.7239
|
|
|
|
! total energy = -62.17940081 Ry
|
|
Harris-Foulkes estimate = -62.17940081 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 = 0.00108170 0.00105511 0.00106937
|
|
atom 2 type 1 force = 0.00104761 0.00106316 0.00108465
|
|
atom 3 type 1 force = 0.00109305 0.00109721 0.00105724
|
|
atom 4 type 1 force = 0.00108060 0.00108772 0.00109199
|
|
atom 5 type 1 force = -0.00110204 -0.00107586 -0.00106668
|
|
atom 6 type 1 force = -0.00108785 -0.00109230 -0.00108333
|
|
atom 7 type 1 force = -0.00107024 -0.00107347 -0.00106199
|
|
atom 8 type 1 force = -0.00104283 -0.00106156 -0.00109125
|
|
|
|
Total force = 0.005271 Total SCF correction = 0.000033
|
|
|
|
Entering Dynamics: iteration = 76
|
|
time = 0.0735 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125360751 -0.125370338 -0.125363232
|
|
Si 0.374631076 0.374632478 -0.125360109
|
|
Si 0.374647612 -0.125352253 0.374631836
|
|
Si -0.125363281 0.374644740 0.374646111
|
|
Si 0.125349613 0.125358748 0.125364242
|
|
Si 0.625359134 0.625355512 0.125357959
|
|
Si 0.625363209 0.125362625 0.625368194
|
|
Si 0.125373386 0.625368487 0.625354999
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00360344 Ry
|
|
temperature = 54.18454012 K
|
|
Ekin + Etot (const) = -62.17579737 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
per-process dynamical memory: 4.9 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-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
total energy = -62.17930581 Ry
|
|
Harris-Foulkes estimate = -62.17930583 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.51E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 29.4 secs
|
|
|
|
total energy = -62.17930581 Ry
|
|
Harris-Foulkes estimate = -62.17930584 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.51E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 29.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2213 -1.0347 -1.0347 -1.0347 -1.0112 -1.0112 -1.0112 3.5954
|
|
3.5954 3.5954 3.6088 3.6088 3.6089 6.6876 6.6876 6.7473
|
|
|
|
highest occupied level (ev): 6.7473
|
|
|
|
! total energy = -62.17930583 Ry
|
|
Harris-Foulkes estimate = -62.17930583 Ry
|
|
estimated scf accuracy < 6.2E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00259201 0.00256771 0.00258482
|
|
atom 2 type 1 force = 0.00256366 0.00257691 0.00259945
|
|
atom 3 type 1 force = 0.00261275 0.00261297 0.00257058
|
|
atom 4 type 1 force = 0.00259273 0.00260393 0.00260692
|
|
atom 5 type 1 force = -0.00262178 -0.00259135 -0.00258079
|
|
atom 6 type 1 force = -0.00259969 -0.00260918 -0.00259750
|
|
atom 7 type 1 force = -0.00257986 -0.00258649 -0.00257681
|
|
atom 8 type 1 force = -0.00255981 -0.00257449 -0.00260667
|
|
|
|
Total force = 0.012690 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 77
|
|
time = 0.0745 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125568662 -0.125578875 -0.125571354
|
|
Si 0.374422528 0.374424109 -0.125567967
|
|
Si 0.374440203 -0.125559651 0.374423385
|
|
Si -0.125571342 0.374437116 0.374438607
|
|
Si 0.125556806 0.125566618 0.125572362
|
|
Si 0.625566954 0.625563130 0.125565676
|
|
Si 0.625571361 0.125570639 0.625576697
|
|
Si 0.125582152 0.625576913 0.625562594
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00350878 Ry
|
|
temperature = 52.76106696 K
|
|
Ekin + Etot (const) = -62.17579705 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 30.0 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 4.56E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 30.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2214 -1.0415 -1.0415 -1.0415 -1.0046 -1.0046 -1.0046 3.5915
|
|
3.5915 3.5916 3.6128 3.6128 3.6128 6.6762 6.6762 6.7703
|
|
|
|
highest occupied level (ev): 6.7703
|
|
|
|
! total energy = -62.17913672 Ry
|
|
Harris-Foulkes estimate = -62.17913673 Ry
|
|
estimated scf accuracy < 9.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00407427 0.00403913 0.00405686
|
|
atom 2 type 1 force = 0.00402462 0.00404823 0.00407246
|
|
atom 3 type 1 force = 0.00407757 0.00408764 0.00404309
|
|
atom 4 type 1 force = 0.00407604 0.00407786 0.00408066
|
|
atom 5 type 1 force = -0.00409153 -0.00406468 -0.00405225
|
|
atom 6 type 1 force = -0.00407888 -0.00408109 -0.00407018
|
|
atom 7 type 1 force = -0.00405695 -0.00405980 -0.00404816
|
|
atom 8 type 1 force = -0.00402514 -0.00404729 -0.00408249
|
|
|
|
Total force = 0.019906 Total SCF correction = 0.000119
|
|
|
|
Entering Dynamics: iteration = 78
|
|
time = 0.0755 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125770319 -0.125781213 -0.125773249
|
|
Si 0.374220158 0.374221953 -0.125769574
|
|
Si 0.374239053 -0.125760773 0.374221141
|
|
Si -0.125773147 0.374235752 0.374237367
|
|
Si 0.125757719 0.125768248 0.125774262
|
|
Si 0.625768513 0.625764484 0.125767145
|
|
Si 0.625773285 0.125772422 0.625778985
|
|
Si 0.125784738 0.625779127 0.625763923
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00334019 Ry
|
|
temperature = 50.22603995 K
|
|
Ekin + Etot (const) = -62.17579653 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 30.7 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.97E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 30.7 secs
|
|
|
|
total energy = -62.17890137 Ry
|
|
Harris-Foulkes estimate = -62.17890156 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.42E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 30.7 secs
|
|
|
|
total energy = -62.17890138 Ry
|
|
Harris-Foulkes estimate = -62.17890166 Ry
|
|
estimated scf accuracy < 0.00000075 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.42E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 30.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2215 -1.0481 -1.0481 -1.0481 -0.9983 -0.9983 -0.9983 3.5877
|
|
3.5878 3.5878 3.6167 3.6167 3.6167 6.6651 6.6651 6.7926
|
|
|
|
highest occupied level (ev): 6.7926
|
|
|
|
! total energy = -62.17890150 Ry
|
|
Harris-Foulkes estimate = -62.17890150 Ry
|
|
estimated scf accuracy < 5.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00548098 0.00545545 0.00547372
|
|
atom 2 type 1 force = 0.00544847 0.00546319 0.00548843
|
|
atom 3 type 1 force = 0.00550222 0.00550365 0.00545759
|
|
atom 4 type 1 force = 0.00548456 0.00549489 0.00549788
|
|
atom 5 type 1 force = -0.00551832 -0.00548031 -0.00546809
|
|
atom 6 type 1 force = -0.00548676 -0.00549886 -0.00548564
|
|
atom 7 type 1 force = -0.00546313 -0.00547676 -0.00546588
|
|
atom 8 type 1 force = -0.00544801 -0.00546124 -0.00549801
|
|
|
|
Total force = 0.026843 Total SCF correction = 0.000022
|
|
|
|
Entering Dynamics: iteration = 79
|
|
time = 0.0764 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125963564 -0.125975176 -0.125966743
|
|
Si 0.374026152 0.374028183 -0.125962757
|
|
Si 0.374046348 -0.125953448 0.374027274
|
|
Si -0.125966534 0.374042822 0.374044566
|
|
Si 0.125950161 0.125961467 0.125967770
|
|
Si 0.625961650 0.625957397 0.125960194
|
|
Si 0.625966824 0.125965798 0.625972884
|
|
Si 0.125978963 0.625972959 0.625956813
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00310565 Ry
|
|
temperature = 46.69927395 K
|
|
Ekin + Etot (const) = -62.17579586 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 8.46E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
total energy = -62.17861082 Ry
|
|
Harris-Foulkes estimate = -62.17861089 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
total energy = -62.17861083 Ry
|
|
Harris-Foulkes estimate = -62.17861092 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2217 -1.0544 -1.0544 -1.0544 -0.9924 -0.9924 -0.9924 3.5841
|
|
3.5841 3.5841 3.6205 3.6205 3.6205 6.6545 6.6545 6.8140
|
|
|
|
highest occupied level (ev): 6.8140
|
|
|
|
! total energy = -62.17861087 Ry
|
|
Harris-Foulkes estimate = -62.17861087 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 = 0.00682473 0.00679702 0.00681990
|
|
atom 2 type 1 force = 0.00679311 0.00680671 0.00683558
|
|
atom 3 type 1 force = 0.00685352 0.00685261 0.00680109
|
|
atom 4 type 1 force = 0.00682724 0.00684232 0.00684249
|
|
atom 5 type 1 force = -0.00686293 -0.00682771 -0.00681164
|
|
atom 6 type 1 force = -0.00683741 -0.00684725 -0.00683158
|
|
atom 7 type 1 force = -0.00681076 -0.00681928 -0.00681054
|
|
atom 8 type 1 force = -0.00678750 -0.00680443 -0.00684530
|
|
|
|
Total force = 0.033434 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 80
|
|
time = 0.0774 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126146332 -0.126158707 -0.126149768
|
|
Si 0.373842572 0.373844860 -0.126145448
|
|
Si 0.373864163 -0.126135605 0.373843846
|
|
Si -0.126149441 0.373860395 0.373862267
|
|
Si 0.126132069 0.126144205 0.126150821
|
|
Si 0.626144292 0.626139800 0.126142757
|
|
Si 0.626149909 0.126148706 0.626156329
|
|
Si 0.126162769 0.626156346 0.626139195
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00281583 Ry
|
|
temperature = 42.34136363 K
|
|
Ekin + Etot (const) = -62.17579504 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 31.9 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.42E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 32.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2219 -1.0604 -1.0604 -1.0603 -0.9869 -0.9869 -0.9869 3.5806
|
|
3.5806 3.5807 3.6242 3.6242 3.6242 6.6446 6.6446 6.8343
|
|
|
|
highest occupied level (ev): 6.8343
|
|
|
|
! total energy = -62.17827773 Ry
|
|
Harris-Foulkes estimate = -62.17827774 Ry
|
|
estimated scf accuracy < 6.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00808045 0.00805768 0.00808277
|
|
atom 2 type 1 force = 0.00805886 0.00806672 0.00809771
|
|
atom 3 type 1 force = 0.00812235 0.00811490 0.00806062
|
|
atom 4 type 1 force = 0.00808610 0.00810875 0.00810722
|
|
atom 5 type 1 force = -0.00813673 -0.00808896 -0.00807052
|
|
atom 6 type 1 force = -0.00809174 -0.00811318 -0.00809379
|
|
atom 7 type 1 force = -0.00806233 -0.00808078 -0.00807392
|
|
atom 8 type 1 force = -0.00805698 -0.00806511 -0.00811009
|
|
|
|
Total force = 0.039618 Total SCF correction = 0.000097
|
|
|
|
Entering Dynamics: iteration = 81
|
|
time = 0.0784 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126316698 -0.126329869 -0.126320387
|
|
Si 0.373671362 0.373673920 -0.126315708
|
|
Si 0.373694445 -0.126305306 0.373672791
|
|
Si -0.126319936 0.373690414 0.373692413
|
|
Si 0.126301487 0.126314528 0.126321485
|
|
Si 0.626314514 0.626309750 0.126312896
|
|
Si 0.626320618 0.126319211 0.626327381
|
|
Si 0.126334208 0.626327353 0.626309129
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00248362 Ry
|
|
temperature = 37.34587964 K
|
|
Ekin + Etot (const) = -62.17579411 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 32.7 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 1.40E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 32.8 secs
|
|
|
|
total energy = -62.17791652 Ry
|
|
Harris-Foulkes estimate = -62.17791667 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.39E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 32.8 secs
|
|
|
|
total energy = -62.17791654 Ry
|
|
Harris-Foulkes estimate = -62.17791675 Ry
|
|
estimated scf accuracy < 0.00000058 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.39E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 32.8 secs
|
|
|
|
total energy = -62.17791662 Ry
|
|
Harris-Foulkes estimate = -62.17791662 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 4 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.56E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 32.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2221 -1.0659 -1.0659 -1.0659 -0.9819 -0.9819 -0.9819 3.5774
|
|
3.5774 3.5774 3.6276 3.6276 3.6276 6.6353 6.6353 6.8532
|
|
|
|
highest occupied level (ev): 6.8532
|
|
|
|
! total energy = -62.17791663 Ry
|
|
Harris-Foulkes estimate = -62.17791663 Ry
|
|
estimated scf accuracy < 8.6E-10 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00925255 0.00922109 0.00924976
|
|
atom 2 type 1 force = 0.00922123 0.00923447 0.00926711
|
|
atom 3 type 1 force = 0.00928941 0.00928556 0.00922764
|
|
atom 4 type 1 force = 0.00925568 0.00927726 0.00927409
|
|
atom 5 type 1 force = -0.00929551 -0.00925773 -0.00923690
|
|
atom 6 type 1 force = -0.00927259 -0.00928218 -0.00926132
|
|
atom 7 type 1 force = -0.00924049 -0.00924643 -0.00923990
|
|
atom 8 type 1 force = -0.00921028 -0.00923205 -0.00928048
|
|
|
|
Total force = 0.045339 Total SCF correction = 0.000035
|
|
|
|
Entering Dynamics: iteration = 82
|
|
time = 0.0793 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126472862 -0.126486878 -0.126476807
|
|
Si 0.373514306 0.373517154 -0.126471745
|
|
Si 0.373538986 -0.126460754 0.373515900
|
|
Si -0.126476225 0.373534673 0.373536794
|
|
Si 0.126456637 0.126470640 0.126477971
|
|
Si 0.626470503 0.626465452 0.126468820
|
|
Si 0.626477144 0.126475524 0.626484250
|
|
Si 0.126491510 0.626484190 0.626464818
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00212349 Ry
|
|
temperature = 31.93061002 K
|
|
Ekin + Etot (const) = -62.17579314 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 33.4 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 3.68E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 33.5 secs
|
|
|
|
total energy = -62.17754300 Ry
|
|
Harris-Foulkes estimate = -62.17754307 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.84E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 33.5 secs
|
|
|
|
total energy = -62.17754301 Ry
|
|
Harris-Foulkes estimate = -62.17754311 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.84E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 33.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2223 -1.0710 -1.0710 -1.0710 -0.9773 -0.9773 -0.9773 3.5744
|
|
3.5744 3.5744 3.6308 3.6308 3.6308 6.6268 6.6268 6.8706
|
|
|
|
highest occupied level (ev): 6.8706
|
|
|
|
! total energy = -62.17754305 Ry
|
|
Harris-Foulkes estimate = -62.17754305 Ry
|
|
estimated scf accuracy < 5.8E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01031827 0.01028114 0.01031251
|
|
atom 2 type 1 force = 0.01027605 0.01029491 0.01033301
|
|
atom 3 type 1 force = 0.01034999 0.01035203 0.01028638
|
|
atom 4 type 1 force = 0.01032479 0.01034121 0.01033767
|
|
atom 5 type 1 force = -0.01036344 -0.01032193 -0.01030041
|
|
atom 6 type 1 force = -0.01033474 -0.01034934 -0.01032338
|
|
atom 7 type 1 force = -0.01030173 -0.01030439 -0.01030152
|
|
atom 8 type 1 force = -0.01026919 -0.01029364 -0.01034426
|
|
|
|
Total force = 0.050545 Total SCF correction = 0.000029
|
|
|
|
Entering Dynamics: iteration = 83
|
|
time = 0.0803 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126613188 -0.126628106 -0.126617399
|
|
Si 0.373373024 0.373376190 -0.126611921
|
|
Si 0.373399414 -0.126600312 0.373374798
|
|
Si -0.126616665 0.373394805 0.373397042
|
|
Si 0.126595881 0.126610909 0.126618646
|
|
Si 0.626610629 0.626605268 0.126608897
|
|
Si 0.626617857 0.126616020 0.626625307
|
|
Si 0.126633049 0.626625226 0.626604630
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00175090 Ry
|
|
temperature = 26.32814294 K
|
|
Ekin + Etot (const) = -62.17579214 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 34.1 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 1.77E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 34.1 secs
|
|
|
|
total energy = -62.17717282 Ry
|
|
Harris-Foulkes estimate = -62.17717284 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 34.2 secs
|
|
|
|
total energy = -62.17717282 Ry
|
|
Harris-Foulkes estimate = -62.17717286 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 34.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2225 -1.0755 -1.0755 -1.0755 -0.9733 -0.9733 -0.9733 3.5717
|
|
3.5717 3.5717 3.6337 3.6337 3.6337 6.6192 6.6192 6.8862
|
|
|
|
highest occupied level (ev): 6.8862
|
|
|
|
! total energy = -62.17717284 Ry
|
|
Harris-Foulkes estimate = -62.17717284 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 = 0.01126451 0.01122779 0.01126375
|
|
atom 2 type 1 force = 0.01122452 0.01124067 0.01128158
|
|
atom 3 type 1 force = 0.01130435 0.01130370 0.01123420
|
|
atom 4 type 1 force = 0.01127162 0.01129275 0.01128555
|
|
atom 5 type 1 force = -0.01131328 -0.01127422 -0.01124616
|
|
atom 6 type 1 force = -0.01128784 -0.01129838 -0.01127279
|
|
atom 7 type 1 force = -0.01124814 -0.01125421 -0.01125074
|
|
atom 8 type 1 force = -0.01121573 -0.01123809 -0.01129540
|
|
|
|
Total force = 0.055193 Total SCF correction = 0.000020
|
|
|
|
Entering Dynamics: iteration = 84
|
|
time = 0.0813 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126736223 -0.126752100 -0.126740702
|
|
Si 0.373248970 0.373252480 -0.126734780
|
|
Si 0.373277193 -0.126722520 0.373250939
|
|
Si -0.126739804 0.373272271 0.373274614
|
|
Si 0.126717759 0.126733872 0.126742059
|
|
Si 0.626733428 0.626727742 0.126731672
|
|
Si 0.626741305 0.126739241 0.626749095
|
|
Si 0.126757372 0.626749013 0.626727103
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138167 Ry
|
|
temperature = 20.77600015 K
|
|
Ekin + Etot (const) = -62.17579117 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 34.9 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 4.01E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 35.0 secs
|
|
|
|
total energy = -62.17682151 Ry
|
|
Harris-Foulkes estimate = -62.17682152 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 35.0 secs
|
|
|
|
total energy = -62.17682151 Ry
|
|
Harris-Foulkes estimate = -62.17682152 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2228 -1.0795 -1.0795 -1.0795 -0.9698 -0.9698 -0.9697 3.5693
|
|
3.5693 3.5693 3.6363 3.6363 3.6363 6.6125 6.6125 6.8999
|
|
|
|
highest occupied level (ev): 6.8999
|
|
|
|
! total energy = -62.17682152 Ry
|
|
Harris-Foulkes estimate = -62.17682152 Ry
|
|
estimated scf accuracy < 4.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01209199 0.01205097 0.01209108
|
|
atom 2 type 1 force = 0.01204688 0.01206540 0.01210991
|
|
atom 3 type 1 force = 0.01213104 0.01213565 0.01206093
|
|
atom 4 type 1 force = 0.01210375 0.01212181 0.01211220
|
|
atom 5 type 1 force = -0.01214318 -0.01210478 -0.01207378
|
|
atom 6 type 1 force = -0.01211777 -0.01212589 -0.01209613
|
|
atom 7 type 1 force = -0.01207486 -0.01208020 -0.01207937
|
|
atom 8 type 1 force = -0.01203785 -0.01206298 -0.01212485
|
|
|
|
Total force = 0.059246 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 85
|
|
time = 0.0822 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126840698 -0.126857596 -0.126845445
|
|
Si 0.373143408 0.373147290 -0.126839051
|
|
Si 0.373173593 -0.126826100 0.373145594
|
|
Si -0.126844365 0.373168344 0.373170776
|
|
Si 0.126820997 0.126838255 0.126846940
|
|
Si 0.626837628 0.626831604 0.126835880
|
|
Si 0.626846219 0.126843920 0.626854341
|
|
Si 0.126863218 0.626854284 0.626830965
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00103126 Ry
|
|
temperature = 15.50700194 K
|
|
Ekin + Etot (const) = -62.17579025 Ry
|
|
|
|
Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 35.6 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.33E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 35.7 secs
|
|
|
|
total energy = -62.17650367 Ry
|
|
Harris-Foulkes estimate = -62.17650368 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.86E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 35.7 secs
|
|
|
|
total energy = -62.17650367 Ry
|
|
Harris-Foulkes estimate = -62.17650368 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.86E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 35.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2229 -1.0829 -1.0829 -1.0828 -0.9668 -0.9668 -0.9668 3.5673
|
|
3.5673 3.5673 3.6385 3.6385 3.6385 6.6069 6.6069 6.9115
|
|
|
|
highest occupied level (ev): 6.9115
|
|
|
|
! total energy = -62.17650368 Ry
|
|
Harris-Foulkes estimate = -62.17650368 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 = 0.01278662 0.01274801 0.01279238
|
|
atom 2 type 1 force = 0.01274581 0.01276130 0.01280902
|
|
atom 3 type 1 force = 0.01283736 0.01283623 0.01275610
|
|
atom 4 type 1 force = 0.01279964 0.01282425 0.01281276
|
|
atom 5 type 1 force = -0.01285026 -0.01280364 -0.01277016
|
|
atom 6 type 1 force = -0.01281362 -0.01283070 -0.01279830
|
|
atom 7 type 1 force = -0.01276794 -0.01277763 -0.01277772
|
|
atom 8 type 1 force = -0.01273760 -0.01275783 -0.01282408
|
|
|
|
Total force = 0.062670 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 86
|
|
time = 0.0832 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126925546 -0.126943525 -0.126930553
|
|
Si 0.373057410 0.373061687 -0.126923661
|
|
Si 0.373089697 -0.126909977 0.373059828
|
|
Si -0.126929279 0.373084100 0.373086606
|
|
Si 0.126904512 0.126922986 0.126932219
|
|
Si 0.626922159 0.626915771 0.126920443
|
|
Si 0.626931534 0.126928985 0.626939975
|
|
Si 0.126949513 0.626939972 0.626915144
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00071425 Ry
|
|
temperature = 10.74007243 K
|
|
Ekin + Etot (const) = -62.17578943 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 36.3 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 1.85E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 36.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2231 -1.0856 -1.0856 -1.0856 -0.9645 -0.9644 -0.9644 3.5657
|
|
3.5657 3.5657 3.6403 3.6403 3.6403 6.6023 6.6023 6.9210
|
|
|
|
highest occupied level (ev): 6.9210
|
|
|
|
! total energy = -62.17623242 Ry
|
|
Harris-Foulkes estimate = -62.17623242 Ry
|
|
estimated scf accuracy < 8.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01335670 0.01330866 0.01335370
|
|
atom 2 type 1 force = 0.01330081 0.01332423 0.01337425
|
|
atom 3 type 1 force = 0.01340092 0.01340773 0.01332318
|
|
atom 4 type 1 force = 0.01337309 0.01339091 0.01338074
|
|
atom 5 type 1 force = -0.01341062 -0.01337401 -0.01333031
|
|
atom 6 type 1 force = -0.01338953 -0.01339365 -0.01335833
|
|
atom 7 type 1 force = -0.01334036 -0.01334399 -0.01334536
|
|
atom 8 type 1 force = -0.01329101 -0.01331988 -0.01339786
|
|
|
|
Total force = 0.065440 Total SCF correction = 0.000118
|
|
|
|
Entering Dynamics: iteration = 87
|
|
time = 0.0842 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126989892 -0.127009025 -0.126995163
|
|
Si 0.372991827 0.372996537 -0.126987743
|
|
Si 0.373026371 -0.126973274 0.372994512
|
|
Si -0.126993666 0.373020412 0.373022974
|
|
Si 0.126967442 0.126987188 0.126997036
|
|
Si 0.626986138 0.626979380 0.126984502
|
|
Si 0.626996373 0.126993569 0.627005124
|
|
Si 0.127015407 0.627005215 0.626978757
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00044369 Ry
|
|
temperature = 6.67169981 K
|
|
Ekin + Etot (const) = -62.17578873 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 37.0 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.54E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 37.0 secs
|
|
|
|
total energy = -62.17601874 Ry
|
|
Harris-Foulkes estimate = -62.17601890 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.90E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 37.0 secs
|
|
|
|
total energy = -62.17601875 Ry
|
|
Harris-Foulkes estimate = -62.17601899 Ry
|
|
estimated scf accuracy < 0.00000066 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.90E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 37.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2232 -1.0877 -1.0877 -1.0876 -0.9627 -0.9627 -0.9626 3.5644
|
|
3.5644 3.5644 3.6416 3.6417 3.6417 6.5988 6.5988 6.9281
|
|
|
|
highest occupied level (ev): 6.9281
|
|
|
|
! total energy = -62.17601885 Ry
|
|
Harris-Foulkes estimate = -62.17601885 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 = 0.01377875 0.01374069 0.01378845
|
|
atom 2 type 1 force = 0.01373634 0.01374673 0.01380671
|
|
atom 3 type 1 force = 0.01383137 0.01383700 0.01374186
|
|
atom 4 type 1 force = 0.01379485 0.01381651 0.01380516
|
|
atom 5 type 1 force = -0.01384874 -0.01380161 -0.01376364
|
|
atom 6 type 1 force = -0.01381310 -0.01382593 -0.01379095
|
|
atom 7 type 1 force = -0.01375897 -0.01377086 -0.01376907
|
|
atom 8 type 1 force = -0.01372050 -0.01374253 -0.01381852
|
|
|
|
Total force = 0.067534 Total SCF correction = 0.000046
|
|
|
|
Entering Dynamics: iteration = 88
|
|
time = 0.0851 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127033089 -0.127053435 -0.127038610
|
|
Si 0.372947330 0.372952486 -0.127030632
|
|
Si 0.372984275 -0.127015333 0.372950290
|
|
Si -0.127036879 0.372977930 0.372980533
|
|
Si 0.127009114 0.127030205 0.127040728
|
|
Si 0.627028915 0.627021767 0.127027393
|
|
Si 0.627040093 0.127037015 0.627049138
|
|
Si 0.127060241 0.627049364 0.627021160
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00023067 Ry
|
|
temperature = 3.46852528 K
|
|
Ekin + Etot (const) = -62.17578818 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 37.6 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 5.67E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 37.7 secs
|
|
|
|
total energy = -62.17587164 Ry
|
|
Harris-Foulkes estimate = -62.17587170 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.54E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 37.7 secs
|
|
|
|
total energy = -62.17587164 Ry
|
|
Harris-Foulkes estimate = -62.17587173 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.54E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 37.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0891 -1.0891 -1.0891 -0.9615 -0.9615 -0.9614 3.5636
|
|
3.5636 3.5636 3.6426 3.6426 3.6426 6.5965 6.5965 6.9330
|
|
|
|
highest occupied level (ev): 6.9330
|
|
|
|
! total energy = -62.17587168 Ry
|
|
Harris-Foulkes estimate = -62.17587168 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01405952 0.01401897 0.01407193
|
|
atom 2 type 1 force = 0.01401872 0.01402998 0.01408777
|
|
atom 3 type 1 force = 0.01412981 0.01412752 0.01402943
|
|
atom 4 type 1 force = 0.01407943 0.01411033 0.01409883
|
|
atom 5 type 1 force = -0.01414486 -0.01408817 -0.01404471
|
|
atom 6 type 1 force = -0.01409702 -0.01411821 -0.01407696
|
|
atom 7 type 1 force = -0.01403903 -0.01405301 -0.01405761
|
|
atom 8 type 1 force = -0.01400657 -0.01402742 -0.01410868
|
|
|
|
Total force = 0.068938 Total SCF correction = 0.000035
|
|
|
|
Entering Dynamics: iteration = 89
|
|
time = 0.0861 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127054705 -0.127076326 -0.127060456
|
|
Si 0.372924350 0.372929972 -0.127051897
|
|
Si 0.372963868 -0.127035706 0.372927602
|
|
Si -0.127058481 0.372957107 0.372959732
|
|
Si 0.127029076 0.127051598 0.127062861
|
|
Si 0.627050053 0.627042483 0.127048676
|
|
Si 0.627062264 0.127058891 0.627071575
|
|
Si 0.127083575 0.627071982 0.627041906
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00008387 Ry
|
|
temperature = 1.26110972 K
|
|
Ekin + Etot (const) = -62.17578781 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 38.3 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.42E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 38.3 secs
|
|
|
|
total energy = -62.17579686 Ry
|
|
Harris-Foulkes estimate = -62.17579688 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.92E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 38.4 secs
|
|
|
|
total energy = -62.17579686 Ry
|
|
Harris-Foulkes estimate = -62.17579689 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.92E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 38.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0898 -1.0898 -1.0897 -0.9609 -0.9609 -0.9609 3.5631
|
|
3.5632 3.5632 3.6430 3.6430 3.6430 6.5953 6.5953 6.9354
|
|
|
|
highest occupied level (ev): 6.9354
|
|
|
|
! total energy = -62.17579687 Ry
|
|
Harris-Foulkes estimate = -62.17579688 Ry
|
|
estimated scf accuracy < 6.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01419880 0.01415533 0.01421648
|
|
atom 2 type 1 force = 0.01416013 0.01417172 0.01423431
|
|
atom 3 type 1 force = 0.01427747 0.01427377 0.01416679
|
|
atom 4 type 1 force = 0.01422275 0.01425890 0.01424239
|
|
atom 5 type 1 force = -0.01429002 -0.01423008 -0.01418544
|
|
atom 6 type 1 force = -0.01424478 -0.01426891 -0.01422217
|
|
atom 7 type 1 force = -0.01418336 -0.01419364 -0.01419842
|
|
atom 8 type 1 force = -0.01414098 -0.01416709 -0.01425394
|
|
|
|
Total force = 0.069639 Total SCF correction = 0.000025
|
|
|
|
Entering Dynamics: iteration = 90
|
|
time = 0.0871 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127054527 -0.127077490 -0.127060481
|
|
Si 0.372923105 0.372929209 -0.127051313
|
|
Si 0.372965376 -0.127034170 0.372926659
|
|
Si -0.127058251 0.372958171 0.372960793
|
|
Si 0.127027103 0.127051149 0.127063221
|
|
Si 0.627049327 0.627041297 0.127048130
|
|
Si 0.627062664 0.127058980 0.627072218
|
|
Si 0.127085204 0.627072854 0.627040774
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000925 Ry
|
|
temperature = 0.13912781 K
|
|
Ekin + Etot (const) = -62.17578762 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 39.0 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 1.89E-12, avg # of iterations = 8.0
|
|
|
|
total cpu time spent up to now is 39.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2234 -1.0898 -1.0898 -1.0897 -0.9609 -0.9609 -0.9608 3.5631
|
|
3.5632 3.5632 3.6430 3.6430 3.6430 6.5953 6.5953 6.9353
|
|
|
|
highest occupied level (ev): 6.9353
|
|
|
|
! total energy = -62.17579747 Ry
|
|
Harris-Foulkes estimate = -62.17579747 Ry
|
|
estimated scf accuracy < 6.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01421161 0.01415023 0.01421564
|
|
atom 2 type 1 force = 0.01413837 0.01416592 0.01423376
|
|
atom 3 type 1 force = 0.01427122 0.01427700 0.01416512
|
|
atom 4 type 1 force = 0.01423385 0.01426186 0.01424081
|
|
atom 5 type 1 force = -0.01429607 -0.01423958 -0.01418069
|
|
atom 6 type 1 force = -0.01424449 -0.01426277 -0.01421435
|
|
atom 7 type 1 force = -0.01417757 -0.01419083 -0.01419690
|
|
atom 8 type 1 force = -0.01413693 -0.01416183 -0.01426340
|
|
|
|
Total force = 0.069633 Total SCF correction = 0.000091
|
|
|
|
Entering Dynamics: iteration = 91
|
|
time = 0.0880 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127032535 -0.127056934 -0.127038686
|
|
Si 0.372943562 0.372950191 -0.127028881
|
|
Si 0.372988789 -0.127010719 0.372947459
|
|
Si -0.127036173 0.372981126 0.372983712
|
|
Si 0.127003186 0.127028842 0.127041814
|
|
Si 0.627026736 0.627018218 0.127025764
|
|
Si 0.627041302 0.127037287 0.627051070
|
|
Si 0.127065133 0.627051988 0.627017748
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000985 Ry
|
|
temperature = 0.14805760 K
|
|
Ekin + Etot (const) = -62.17578762 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 39.6 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.11E-09, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 39.6 secs
|
|
|
|
total energy = -62.17587195 Ry
|
|
Harris-Foulkes estimate = -62.17587402 Ry
|
|
estimated scf accuracy < 0.00000298 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.32E-09, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 39.7 secs
|
|
|
|
total energy = -62.17587194 Ry
|
|
Harris-Foulkes estimate = -62.17587532 Ry
|
|
estimated scf accuracy < 0.00000993 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.32E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 39.7 secs
|
|
|
|
total energy = -62.17587341 Ry
|
|
Harris-Foulkes estimate = -62.17587343 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 4 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 39.7 secs
|
|
|
|
total energy = -62.17587344 Ry
|
|
Harris-Foulkes estimate = -62.17587344 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 39.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2233 -1.0891 -1.0891 -1.0890 -0.9615 -0.9615 -0.9615 3.5636
|
|
3.5636 3.5636 3.6426 3.6426 3.6426 6.5965 6.5965 6.9329
|
|
|
|
highest occupied level (ev): 6.9329
|
|
|
|
! total energy = -62.17587344 Ry
|
|
Harris-Foulkes estimate = -62.17587344 Ry
|
|
estimated scf accuracy < 2.3E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01405233 0.01400476 0.01406796
|
|
atom 2 type 1 force = 0.01400542 0.01401769 0.01409362
|
|
atom 3 type 1 force = 0.01413608 0.01413560 0.01401134
|
|
atom 4 type 1 force = 0.01407901 0.01411487 0.01409991
|
|
atom 5 type 1 force = -0.01415486 -0.01408601 -0.01403694
|
|
atom 6 type 1 force = -0.01409891 -0.01412934 -0.01407918
|
|
atom 7 type 1 force = -0.01403156 -0.01403990 -0.01404524
|
|
atom 8 type 1 force = -0.01398750 -0.01401768 -0.01411148
|
|
|
|
Total force = 0.068920 Total SCF correction = 0.000052
|
|
|
|
Entering Dynamics: iteration = 92
|
|
time = 0.0890 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126988973 -0.127014881 -0.126995297
|
|
Si 0.372985516 0.372992689 -0.126984816
|
|
Si 0.373033901 -0.126965571 0.372989765
|
|
Si -0.126992485 0.373025747 0.373028274
|
|
Si 0.126957542 0.126984915 0.126998861
|
|
Si 0.626982504 0.626973452 0.126981789
|
|
Si 0.626998402 0.126994043 0.627008363
|
|
Si 0.127023592 0.627009606 0.626973062
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00008562 Ry
|
|
temperature = 1.28752486 K
|
|
Ekin + Etot (const) = -62.17578782 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 40.3 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 5.08E-10, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 40.4 secs
|
|
|
|
total energy = -62.17602146 Ry
|
|
Harris-Foulkes estimate = -62.17602181 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-09, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 40.4 secs
|
|
|
|
total energy = -62.17602147 Ry
|
|
Harris-Foulkes estimate = -62.17602202 Ry
|
|
estimated scf accuracy < 0.00000155 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-09, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 40.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2232 -1.0877 -1.0877 -1.0876 -0.9627 -0.9627 -0.9626 3.5644
|
|
3.5644 3.5644 3.6416 3.6416 3.6417 6.5989 6.5989 6.9280
|
|
|
|
highest occupied level (ev): 6.9280
|
|
|
|
! total energy = -62.17602171 Ry
|
|
Harris-Foulkes estimate = -62.17602171 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01376636 0.01371701 0.01377846
|
|
atom 2 type 1 force = 0.01371037 0.01371519 0.01380732
|
|
atom 3 type 1 force = 0.01384898 0.01385889 0.01372321
|
|
atom 4 type 1 force = 0.01379288 0.01382920 0.01381076
|
|
atom 5 type 1 force = -0.01387696 -0.01380541 -0.01374098
|
|
atom 6 type 1 force = -0.01380785 -0.01383911 -0.01379133
|
|
atom 7 type 1 force = -0.01373593 -0.01375378 -0.01375901
|
|
atom 8 type 1 force = -0.01369785 -0.01372200 -0.01382844
|
|
|
|
Total force = 0.067508 Total SCF correction = 0.000094
|
|
|
|
Entering Dynamics: iteration = 93
|
|
time = 0.0900 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126924281 -0.126951773 -0.126930760
|
|
Si 0.373048515 0.373056239 -0.126919558
|
|
Si 0.373100269 -0.126899151 0.373053136
|
|
Si -0.126927626 0.373091594 0.373094035
|
|
Si 0.126890598 0.126919796 0.126934817
|
|
Si 0.626917078 0.626907444 0.126916644
|
|
Si 0.626934419 0.126929689 0.626944536
|
|
Si 0.126961026 0.626946162 0.626907150
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00023352 Ry
|
|
temperature = 3.51135708 K
|
|
Ekin + Etot (const) = -62.17578819 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 41.0 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 2.49E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 41.1 secs
|
|
|
|
total energy = -62.17623611 Ry
|
|
Harris-Foulkes estimate = -62.17623632 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.03E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 41.1 secs
|
|
|
|
total energy = -62.17623611 Ry
|
|
Harris-Foulkes estimate = -62.17623645 Ry
|
|
estimated scf accuracy < 0.00000103 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.03E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 41.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2231 -1.0856 -1.0856 -1.0856 -0.9645 -0.9645 -0.9645 3.5657
|
|
3.5657 3.5657 3.6403 3.6403 3.6403 6.6024 6.6024 6.9208
|
|
|
|
highest occupied level (ev): 6.9208
|
|
|
|
! total energy = -62.17623626 Ry
|
|
Harris-Foulkes estimate = -62.17623626 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 = 0.01333427 0.01327646 0.01334665
|
|
atom 2 type 1 force = 0.01327649 0.01329568 0.01338173
|
|
atom 3 type 1 force = 0.01342729 0.01341993 0.01328272
|
|
atom 4 type 1 force = 0.01336432 0.01340912 0.01338871
|
|
atom 5 type 1 force = -0.01345221 -0.01337917 -0.01331112
|
|
atom 6 type 1 force = -0.01338129 -0.01341238 -0.01335983
|
|
atom 7 type 1 force = -0.01331294 -0.01332611 -0.01333104
|
|
atom 8 type 1 force = -0.01325593 -0.01328353 -0.01339782
|
|
|
|
Total force = 0.065403 Total SCF correction = 0.000043
|
|
|
|
Entering Dynamics: iteration = 94
|
|
time = 0.0910 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126839121 -0.126868287 -0.126845735
|
|
Si 0.373131893 0.373140198 -0.126833760
|
|
Si 0.373187248 -0.126812131 0.373136895
|
|
Si -0.126842253 0.373178024 0.373180347
|
|
Si 0.126803006 0.126834142 0.126850340
|
|
Si 0.626831113 0.626820848 0.126830993
|
|
Si 0.626850001 0.126844879 0.626860247
|
|
Si 0.126878113 0.626862328 0.626820673
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00044752 Ry
|
|
temperature = 6.72927982 K
|
|
Ekin + Etot (const) = -62.17578874 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 41.8 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 1.33E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 41.8 secs
|
|
|
|
total energy = -62.17650827 Ry
|
|
Harris-Foulkes estimate = -62.17650838 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.84E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 41.8 secs
|
|
|
|
total energy = -62.17650827 Ry
|
|
Harris-Foulkes estimate = -62.17650844 Ry
|
|
estimated scf accuracy < 0.00000048 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.84E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 41.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2229 -1.0828 -1.0828 -1.0828 -0.9669 -0.9669 -0.9668 3.5673
|
|
3.5673 3.5673 3.6385 3.6385 3.6385 6.6070 6.6070 6.9113
|
|
|
|
highest occupied level (ev): 6.9113
|
|
|
|
! total energy = -62.17650835 Ry
|
|
Harris-Foulkes estimate = -62.17650835 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 = 0.01277099 0.01270314 0.01278646
|
|
atom 2 type 1 force = 0.01270074 0.01272669 0.01280367
|
|
atom 3 type 1 force = 0.01286444 0.01286170 0.01272712
|
|
atom 4 type 1 force = 0.01279291 0.01283896 0.01281456
|
|
atom 5 type 1 force = -0.01287685 -0.01281286 -0.01274679
|
|
atom 6 type 1 force = -0.01282565 -0.01284630 -0.01279571
|
|
atom 7 type 1 force = -0.01273885 -0.01275922 -0.01275549
|
|
atom 8 type 1 force = -0.01268773 -0.01271211 -0.01283382
|
|
|
|
Total force = 0.062622 Total SCF correction = 0.000042
|
|
|
|
Entering Dynamics: iteration = 95
|
|
time = 0.0919 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126734359 -0.126765303 -0.126741085
|
|
Si 0.373234765 0.373243691 -0.126728309
|
|
Si 0.373293974 -0.126705370 0.373240189
|
|
Si -0.126737244 0.373284161 0.373286328
|
|
Si 0.126695648 0.126728821 0.126746299
|
|
Si 0.626725461 0.626714534 0.126725701
|
|
Si 0.626746030 0.126740485 0.626756380
|
|
Si 0.126775725 0.626758982 0.626714497
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00071891 Ry
|
|
temperature = 10.81009468 K
|
|
Ekin + Etot (const) = -62.17578944 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 42.5 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 4.90E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 42.5 secs
|
|
|
|
total energy = -62.17682680 Ry
|
|
Harris-Foulkes estimate = -62.17682684 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.21E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 42.6 secs
|
|
|
|
total energy = -62.17682680 Ry
|
|
Harris-Foulkes estimate = -62.17682687 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.21E-10, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 42.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2228 -1.0794 -1.0794 -1.0794 -0.9698 -0.9698 -0.9698 3.5694
|
|
3.5694 3.5694 3.6363 3.6363 3.6363 6.6126 6.6126 6.8997
|
|
|
|
highest occupied level (ev): 6.8997
|
|
|
|
! total energy = -62.17682683 Ry
|
|
Harris-Foulkes estimate = -62.17682683 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01206833 0.01199059 0.01207962
|
|
atom 2 type 1 force = 0.01199437 0.01202581 0.01210327
|
|
atom 3 type 1 force = 0.01217182 0.01215918 0.01202362
|
|
atom 4 type 1 force = 0.01209217 0.01215017 0.01212116
|
|
atom 5 type 1 force = -0.01219059 -0.01211269 -0.01204541
|
|
atom 6 type 1 force = -0.01212294 -0.01215136 -0.01209627
|
|
atom 7 type 1 force = -0.01203847 -0.01204925 -0.01204968
|
|
atom 8 type 1 force = -0.01197468 -0.01201245 -0.01213632
|
|
|
|
Total force = 0.059189 Total SCF correction = 0.000049
|
|
|
|
Entering Dynamics: iteration = 96
|
|
time = 0.0929 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126611072 -0.126643913 -0.126617893
|
|
Si 0.373356048 0.373365643 -0.126604280
|
|
Si 0.373419382 -0.126579945 0.373361939
|
|
Si -0.126613674 0.373408947 0.373410914
|
|
Si 0.126569579 0.126604907 0.126623768
|
|
Si 0.626601200 0.626589568 0.126601842
|
|
Si 0.626623580 0.126617596 0.626634017
|
|
Si 0.126654956 0.626637197 0.626589692
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00103656 Ry
|
|
temperature = 15.58665634 K
|
|
Ekin + Etot (const) = -62.17579027 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 43.2 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 8.07E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 43.3 secs
|
|
|
|
total energy = -62.17717853 Ry
|
|
Harris-Foulkes estimate = -62.17717860 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.82E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 43.3 secs
|
|
|
|
total energy = -62.17717853 Ry
|
|
Harris-Foulkes estimate = -62.17717864 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.82E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 43.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2225 -1.0755 -1.0754 -1.0754 -0.9733 -0.9733 -0.9733 3.5717
|
|
3.5717 3.5718 3.6337 3.6337 3.6337 6.6193 6.6193 6.8859
|
|
|
|
highest occupied level (ev): 6.8859
|
|
|
|
! total energy = -62.17717858 Ry
|
|
Harris-Foulkes estimate = -62.17717858 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01124096 0.01115265 0.01124753
|
|
atom 2 type 1 force = 0.01116095 0.01119703 0.01127268
|
|
atom 3 type 1 force = 0.01134894 0.01133158 0.01119545
|
|
atom 4 type 1 force = 0.01125981 0.01132875 0.01129396
|
|
atom 5 type 1 force = -0.01136329 -0.01129234 -0.01121141
|
|
atom 6 type 1 force = -0.01129574 -0.01131479 -0.01127084
|
|
atom 7 type 1 force = -0.01120855 -0.01123043 -0.01121389
|
|
atom 8 type 1 force = -0.01114309 -0.01117245 -0.01131348
|
|
|
|
Total force = 0.055127 Total SCF correction = 0.000060
|
|
|
|
Entering Dynamics: iteration = 97
|
|
time = 0.0939 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126470531 -0.126505405 -0.126477436
|
|
Si 0.373494463 0.373504781 -0.126462948
|
|
Si 0.373562210 -0.126437127 0.373500874
|
|
Si -0.126472821 0.373551123 0.373552837
|
|
Si 0.126426067 0.126463660 0.126484028
|
|
Si 0.626459602 0.626447235 0.126460682
|
|
Si 0.626483926 0.126477469 0.626494441
|
|
Si 0.126517084 0.626498263 0.626447522
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138740 Ry
|
|
temperature = 20.86210413 K
|
|
Ekin + Etot (const) = -62.17579118 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 43.9 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 5.41E-11, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 44.0 secs
|
|
|
|
total energy = -62.17754892 Ry
|
|
Harris-Foulkes estimate = -62.17754902 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.12E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 44.0 secs
|
|
|
|
total energy = -62.17754893 Ry
|
|
Harris-Foulkes estimate = -62.17754906 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.12E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 44.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2223 -1.0709 -1.0709 -1.0709 -0.9774 -0.9774 -0.9774 3.5744
|
|
3.5744 3.5745 3.6308 3.6308 3.6308 6.6269 6.6269 6.8703
|
|
|
|
highest occupied level (ev): 6.8703
|
|
|
|
! total energy = -62.17754899 Ry
|
|
Harris-Foulkes estimate = -62.17754899 Ry
|
|
estimated scf accuracy < 6.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01028607 0.01020427 0.01029757
|
|
atom 2 type 1 force = 0.01020811 0.01023029 0.01032593
|
|
atom 3 type 1 force = 0.01039847 0.01039714 0.01023187
|
|
atom 4 type 1 force = 0.01031475 0.01037573 0.01035196
|
|
atom 5 type 1 force = -0.01042282 -0.01033029 -0.01026069
|
|
atom 6 type 1 force = -0.01034502 -0.01038272 -0.01032080
|
|
atom 7 type 1 force = -0.01025636 -0.01026853 -0.01026188
|
|
atom 8 type 1 force = -0.01018320 -0.01022588 -0.01036396
|
|
|
|
Total force = 0.050470 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 98
|
|
time = 0.0948 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126314202 -0.126351233 -0.126321174
|
|
Si 0.373648546 0.373659623 -0.126305766
|
|
Si 0.373720999 -0.126278349 0.373655513
|
|
Si -0.126316135 0.373709225 0.373710648
|
|
Si 0.126266558 0.126306557 0.126328539
|
|
Si 0.626302124 0.626288965 0.126303681
|
|
Si 0.626328529 0.126321580 0.626339113
|
|
Si 0.126363580 0.626343633 0.626289444
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00175683 Ry
|
|
temperature = 26.41724172 K
|
|
Ekin + Etot (const) = -62.17579216 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 44.7 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 3.33E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 44.7 secs
|
|
|
|
total energy = -62.17792248 Ry
|
|
Harris-Foulkes estimate = -62.17792254 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.47E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 44.7 secs
|
|
|
|
total energy = -62.17792249 Ry
|
|
Harris-Foulkes estimate = -62.17792257 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.47E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 44.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2221 -1.0658 -1.0658 -1.0658 -0.9820 -0.9819 -0.9819 3.5774
|
|
3.5774 3.5775 3.6276 3.6276 3.6276 6.6354 6.6354 6.8529
|
|
|
|
highest occupied level (ev): 6.8529
|
|
|
|
! total energy = -62.17792252 Ry
|
|
Harris-Foulkes estimate = -62.17792252 Ry
|
|
estimated scf accuracy < 3.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00922140 0.00913178 0.00922965
|
|
atom 2 type 1 force = 0.00913671 0.00916493 0.00926168
|
|
atom 3 type 1 force = 0.00934022 0.00933691 0.00916294
|
|
atom 4 type 1 force = 0.00925105 0.00931565 0.00929512
|
|
atom 5 type 1 force = -0.00936583 -0.00926796 -0.00919458
|
|
atom 6 type 1 force = -0.00928339 -0.00932283 -0.00925778
|
|
atom 7 type 1 force = -0.00918868 -0.00920135 -0.00919281
|
|
atom 8 type 1 force = -0.00911148 -0.00915712 -0.00930422
|
|
|
|
Total force = 0.045255 Total SCF correction = 0.000018
|
|
|
|
Entering Dynamics: iteration = 99
|
|
time = 0.0958 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126143718 -0.126183045 -0.126150744
|
|
Si 0.373816654 0.373828532 -0.126134368
|
|
Si 0.373894125 -0.126105241 0.373824218
|
|
Si -0.126145249 0.373881626 0.373882728
|
|
Si 0.126092672 0.126135228 0.126158936
|
|
Si 0.626130397 0.626116385 0.126132470
|
|
Si 0.626159028 0.126151568 0.626169675
|
|
Si 0.126196092 0.626174948 0.626117084
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00212937 Ry
|
|
temperature = 32.01907629 K
|
|
Ekin + Etot (const) = -62.17579316 Ry
|
|
|
|
Linear momentum : 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 45.4 secs
|
|
|
|
per-process dynamical memory: 5.0 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 = 7.09E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 45.4 secs
|
|
|
|
total energy = -62.17828334 Ry
|
|
Harris-Foulkes estimate = -62.17828335 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 45.5 secs
|
|
|
|
total energy = -62.17828335 Ry
|
|
Harris-Foulkes estimate = -62.17828336 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 45.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
|
|
|
|
-5.2219 -1.0603 -1.0603 -1.0603 -0.9870 -0.9870 -0.9870 3.5807
|
|
3.5807 3.5807 3.6241 3.6241 3.6241 6.6447 6.6447 6.8340
|
|
|
|
highest occupied level (ev): 6.8340
|
|
|
|
! total energy = -62.17828335 Ry
|
|
Harris-Foulkes estimate = -62.17828335 Ry
|
|
estimated scf accuracy < 2.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00805598 0.00795826 0.00805703
|
|
atom 2 type 1 force = 0.00796367 0.00799357 0.00809224
|
|
atom 3 type 1 force = 0.00817360 0.00817238 0.00799114
|
|
atom 4 type 1 force = 0.00807974 0.00814869 0.00813198
|
|
atom 5 type 1 force = -0.00820355 -0.00809858 -0.00802647
|
|
atom 6 type 1 force = -0.00811566 -0.00815728 -0.00809382
|
|
atom 7 type 1 force = -0.00801873 -0.00803069 -0.00801565
|
|
atom 8 type 1 force = -0.00793504 -0.00798635 -0.00813646
|
|
|
|
Total force = 0.039528 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 100
|
|
time = 0.0968 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125960869 -0.126002642 -0.125967947
|
|
Si 0.373996986 0.374009711 -0.125950549
|
|
Si 0.374079797 -0.125919587 0.374005188
|
|
Si -0.125961962 0.374066534 0.374067289
|
|
Si 0.125906194 0.125951468 0.125977014
|
|
Si 0.625946213 0.625931284 0.125948836
|
|
Si 0.625977219 0.125969229 0.625987934
|
|
Si 0.126016423 0.625994004 0.625932235
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00248922 Ry
|
|
temperature = 37.43007574 K
|
|
Ekin + Etot (const) = -62.17579413 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 = 0.00000013 cm^2/s
|
|
atom 2 D = 0.00000013 cm^2/s
|
|
atom 3 D = 0.00000013 cm^2/s
|
|
atom 4 D = 0.00000013 cm^2/s
|
|
atom 5 D = 0.00000013 cm^2/s
|
|
atom 6 D = 0.00000013 cm^2/s
|
|
atom 7 D = 0.00000013 cm^2/s
|
|
atom 8 D = 0.00000013 cm^2/s
|
|
|
|
< D > = 0.00000013 cm^2/s
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 5.56s CPU 7.73s WALL ( 100 calls)
|
|
update_pot : 0.84s CPU 1.12s WALL ( 99 calls)
|
|
forces : 0.46s CPU 0.65s WALL ( 100 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.94s CPU 6.82s WALL ( 378 calls)
|
|
sum_band : 0.23s CPU 0.36s WALL ( 378 calls)
|
|
v_of_rho : 0.14s CPU 0.19s WALL ( 379 calls)
|
|
mix_rho : 0.06s CPU 0.05s WALL ( 378 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 757 calls)
|
|
cegterg : 4.85s CPU 6.65s WALL ( 378 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.53s CPU 2.03s WALL ( 2074 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 1695 calls)
|
|
cdiaghg : 2.14s CPU 2.99s WALL ( 1875 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.52s CPU 2.02s WALL ( 2074 calls)
|
|
h_psi:calbec : 0.28s CPU 0.51s WALL ( 2074 calls)
|
|
vloc_psi : 0.98s CPU 1.26s WALL ( 2074 calls)
|
|
add_vuspsi : 0.25s CPU 0.24s WALL ( 2074 calls)
|
|
|
|
General routines
|
|
calbec : 0.36s CPU 0.67s WALL ( 2572 calls)
|
|
fft : 0.16s CPU 0.25s WALL ( 1913 calls)
|
|
fftw : 0.93s CPU 1.31s WALL ( 43970 calls)
|
|
davcio : 0.03s CPU 0.02s WALL ( 1277 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.52s CPU 0.93s WALL ( 45883 calls)
|
|
|
|
PWSCF : 40.72s CPU 46.14s WALL
|
|
|
|
|
|
This run was terminated on: 14:49: 5 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|