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Si_relax.out
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Si_relax.out
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Program PWSCF v.6.3 starts on 31Aug2019 at 23:50:13
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
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
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 124 124 37 1845 1845 309
Max 125 125 38 1849 1849 312
Sum 499 499 151 7391 7391 1243
bravais-lattice index = 2
lattice parameter (alat) = 9.5000 a.u.
unit-cell volume = 214.3438 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 9.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/qe-6.3/pseudo/Si.pz-vbc.UPF
MD5 check sum: a974d1b8727157e37210f3f86afb6210
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) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2600000 0.2500000 0.2700000 )
number of k points= 36
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 9) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 10) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 11) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 12) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0312500
k( 13) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0312500
k( 15) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0625000
k( 17) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
k( 18) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 19) = ( 0.7500000 0.2500000 -0.7500000), wk = 0.0625000
k( 20) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0625000
k( 21) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0625000
k( 22) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0625000
k( 23) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0625000
k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0625000
k( 25) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 26) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0625000
k( 27) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0625000
k( 28) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 29) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0625000
k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 31) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0625000
k( 32) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000
k( 33) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0312500
k( 35) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 36) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0625000
Dense grid: 7391 G-vectors FFT dimensions: ( 27, 27, 27)
Estimated max dynamical RAM per process > 2.05 MB
Estimated total dynamical RAM > 8.21 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 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 0.8 secs
total energy = -15.77016731 Ry
Harris-Foulkes estimate = -15.81014258 Ry
estimated scf accuracy < 0.09862980 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -15.77950523 Ry
Harris-Foulkes estimate = -15.77965025 Ry
estimated scf accuracy < 0.00223170 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.79E-05, avg # of iterations = 2.2
total cpu time spent up to now is 1.4 secs
total energy = -15.77993811 Ry
Harris-Foulkes estimate = -15.77994333 Ry
estimated scf accuracy < 0.00008504 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-06, avg # of iterations = 2.4
total cpu time spent up to now is 1.7 secs
total energy = -15.77996070 Ry
Harris-Foulkes estimate = -15.77996110 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.7
total cpu time spent up to now is 2.0 secs
total energy = -15.77996139 Ry
Harris-Foulkes estimate = -15.77996138 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.06E-10, avg # of iterations = 2.8
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev):
-4.9497 8.1520 8.7654 9.3496
k =-0.2500 0.2500-0.2500 ( 917 PWs) bands (ev):
-3.9575 4.0538 7.7289 8.1810
k = 0.5000-0.5000 0.5000 ( 912 PWs) bands (ev):
-1.7700 0.1625 7.2048 7.6606
k = 0.0000 0.5000 0.0000 ( 902 PWs) bands (ev):
-3.6393 5.1100 6.3831 6.5169
k = 0.7500-0.2500 0.7500 ( 917 PWs) bands (ev):
-1.4815 1.2928 4.6651 6.0065
k = 0.5000 0.0000 0.5000 ( 907 PWs) bands (ev):
-2.4347 2.7331 4.0229 7.1438
k = 0.0000-1.0000 0.0000 ( 934 PWs) bands (ev):
0.0591 0.1103 5.2297 5.2711
k =-0.5000-1.0000 0.0000 ( 932 PWs) bands (ev):
0.1650 0.6445 3.6219 3.9250
k = 0.2500-0.2500-0.2500 ( 917 PWs) bands (ev):
-3.9693 4.1908 7.5289 8.2379
k = 0.2500 0.2500 0.2500 ( 917 PWs) bands (ev):
-3.9928 4.4778 7.4320 7.9544
k =-0.2500-0.2500 0.2500 ( 917 PWs) bands (ev):
-3.9812 4.3357 7.4047 8.1834
k =-0.5000 0.5000 0.5000 ( 912 PWs) bands (ev):
-1.9021 0.3925 7.0273 7.7456
k =-0.5000-0.5000-0.5000 ( 912 PWs) bands (ev):
-2.1108 0.8032 6.9818 7.5026
k = 0.5000 0.5000-0.5000 ( 912 PWs) bands (ev):
-2.0144 0.6063 6.9337 7.7095
k = 0.5000 0.0000 0.0000 ( 902 PWs) bands (ev):
-3.6396 5.1356 6.3190 6.5468
k = 0.0000 0.0000 0.5000 ( 902 PWs) bands (ev):
-3.6406 5.2260 6.1540 6.5957
k =-0.7500 0.2500 0.7500 ( 917 PWs) bands (ev):
-1.5520 1.5000 4.4591 6.0814
k =-0.7500-0.2500-0.7500 ( 917 PWs) bands (ev):
-1.6752 1.9361 4.1205 6.0534
k = 0.7500 0.2500-0.7500 ( 917 PWs) bands (ev):
-1.6168 1.7159 4.2767 6.0963
k =-0.2500 0.7500-0.7500 ( 917 PWs) bands (ev):
-1.4893 1.3394 4.4949 6.1377
k = 0.2500-0.7500-0.7500 ( 917 PWs) bands (ev):
-1.5481 1.4603 4.6383 5.9284
k =-0.2500-0.7500 0.7500 ( 917 PWs) bands (ev):
-1.6230 1.7750 4.1320 6.1701
k = 0.2500 0.7500 0.7500 ( 917 PWs) bands (ev):
-1.6722 1.8828 4.2755 5.9571
k =-0.7500 0.7500-0.2500 ( 917 PWs) bands (ev):
-1.5004 1.3984 4.3458 6.2215
k =-0.7500-0.7500 0.2500 ( 917 PWs) bands (ev):
-1.6128 1.6371 4.6375 5.7894
k = 0.7500 0.7500 0.2500 ( 917 PWs) bands (ev):
-1.6718 1.8433 4.4571 5.8034
k = 0.7500-0.7500-0.2500 ( 917 PWs) bands (ev):
-1.5689 1.6172 4.1663 6.2385
k =-0.5000 0.0000 0.5000 ( 907 PWs) bands (ev):
-2.4353 2.7708 3.9608 7.1952
k = 0.0000 0.5000-0.5000 ( 907 PWs) bands (ev):
-2.4060 2.6033 4.0143 7.3087
k = 0.0000-0.5000-0.5000 ( 907 PWs) bands (ev):
-2.4631 2.9042 3.9788 7.0088
k =-0.5000 0.5000 0.0000 ( 907 PWs) bands (ev):
-2.3757 2.4558 4.0468 7.4298
k =-0.5000-0.5000 0.0000 ( 907 PWs) bands (ev):
-2.4908 3.0672 3.9718 6.8223
k =-1.0000 0.0000 0.0000 ( 934 PWs) bands (ev):
-0.0564 0.2347 5.1531 5.3300
k = 0.0000 0.0000-1.0000 ( 934 PWs) bands (ev):
-0.1867 0.3925 5.0347 5.3948
k =-1.0000-0.5000 0.0000 ( 932 PWs) bands (ev):
0.1407 0.6767 3.5995 3.9382
k = 0.0000 1.0000-0.5000 ( 932 PWs) bands (ev):
0.2712 0.5152 3.7112 3.8634
highest occupied level (ev): 9.3496
! total energy = -15.77996140 Ry
Harris-Foulkes estimate = -15.77996140 Ry
estimated scf accuracy < 4.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.48775106 Ry
hartree contribution = 0.93609525 Ry
xc contribution = -5.07289652 Ry
ewald contribution = -18.13091120 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04142378 -0.01251719 0.08126431
atom 2 type 1 force = -0.04142378 0.01251719 -0.08126431
Total force = 0.130204 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 335.53
0.00229929 -0.00070229 0.00006140 338.24 -103.31 9.03
-0.00070229 0.00232826 -0.00035237 -103.31 342.50 -51.83
0.00006140 -0.00035237 0.00221506 9.03 -51.83 325.85
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -15.7799614042 Ry
new trust radius = 0.1798782374 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 253.05286 a.u.^3 ( 37.49856 Ang^3 )
density = 2.48745 g/cm^3
CELL_PARAMETERS (alat= 9.50000000)
-0.527973628 0.004374014 0.526920830
-0.008011109 0.524698739 0.523283735
-0.537519689 0.537881894 -0.005172047
ATOMIC_POSITIONS (alat)
Si 0.004647307 -0.001546203 0.009046137
Si 0.266323212 0.259154525 0.274102350
Writing output data file Si_relax.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.22360, renormalised to 8.00000
total cpu time spent up to now is 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.3
total cpu time spent up to now is 3.2 secs
total energy = -15.82102300 Ry
Harris-Foulkes estimate = -16.49520503 Ry
estimated scf accuracy < 0.00676587 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.46E-05, avg # of iterations = 3.1
total cpu time spent up to now is 3.6 secs
total energy = -15.83550931 Ry
Harris-Foulkes estimate = -15.83789921 Ry
estimated scf accuracy < 0.00733480 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.46E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -15.83452782 Ry
Harris-Foulkes estimate = -15.83569864 Ry
estimated scf accuracy < 0.00218383 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-05, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -15.83484518 Ry
Harris-Foulkes estimate = -15.83485087 Ry
estimated scf accuracy < 0.00001194 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 2.4
total cpu time spent up to now is 4.4 secs
total energy = -15.83485163 Ry
Harris-Foulkes estimate = -15.83485168 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev):
-5.6172 6.6559 6.7422 6.9460
k =-0.2322 0.2304-0.2346 ( 917 PWs) bands (ev):
-4.8087 2.5822 6.0163 6.1681
k = 0.4645-0.4609 0.4692 ( 912 PWs) bands (ev):
-3.2677 -0.5138 5.6065 5.7217
k = 0.0078 0.4727 0.0039 ( 902 PWs) bands (ev):
-4.4730 3.2936 4.7483 4.7771
k = 0.7046-0.2187 0.7078 ( 917 PWs) bands (ev):
-2.8350 0.2940 3.0496 4.4591
k = 0.4723 0.0118 0.4732 ( 907 PWs) bands (ev):
-3.4567 1.2315 2.7434 5.3504
k =-0.0157-0.9453-0.0079 ( 934 PWs) bands (ev):
-1.2795 -1.1748 3.7403 3.7614
k =-0.4886-0.9532-0.0072 ( 932 PWs) bands (ev):
-1.1439 -0.8902 2.5768 2.6409
k = 0.2329-0.2344-0.2392 ( 917 PWs) bands (ev):
-4.7757 2.6561 5.9504 6.0947
k = 0.2401 0.2422 0.2386 ( 917 PWs) bands (ev):
-4.7359 2.8986 5.8203 5.8842
k =-0.2407-0.2383 0.2352 ( 917 PWs) bands (ev):
-4.7522 2.7650 5.8511 6.0290
k =-0.4657 0.4688 0.4784 ( 912 PWs) bands (ev):
-3.1181 -0.5707 5.5262 5.6230
k =-0.4802-0.4844-0.4771 ( 912 PWs) bands (ev):
-2.9696 -0.4732 5.3623 5.4081
k = 0.4814 0.4766-0.4705 ( 912 PWs) bands (ev):
-3.0217 -0.5509 5.4100 5.5481
k = 0.4730 0.0078-0.0006 ( 902 PWs) bands (ev):
-4.4720 3.2930 4.6618 4.8610
k =-0.0006 0.0039 0.4738 ( 902 PWs) bands (ev):
-4.4694 3.2958 4.5542 4.9546
k =-0.7064 0.2305 0.7136 ( 917 PWs) bands (ev):
-2.7378 0.2275 2.9936 4.4685
k =-0.7124-0.2540-0.7117 ( 917 PWs) bands (ev):
-2.6237 0.1933 3.0107 4.3868
k = 0.7143 0.2422-0.7097 ( 917 PWs) bands (ev):
-2.6698 0.2014 2.9748 4.4443
k =-0.2238 0.6992-0.7045 ( 917 PWs) bands (ev):
-2.8262 0.2660 3.0050 4.5568
k = 0.2256-0.7110-0.7169 ( 917 PWs) bands (ev):
-2.7449 0.2554 3.0412 4.3657
k =-0.2492-0.7070 0.7051 ( 917 PWs) bands (ev):
-2.6532 0.1324 3.0246 4.4996
k = 0.2473 0.7188 0.7163 ( 917 PWs) bands (ev):
-2.6377 0.2627 2.9635 4.3256
k =-0.6974 0.6953-0.2301 ( 917 PWs) bands (ev):
-2.8134 0.2217 3.0033 4.6311
k =-0.7215-0.7188 0.2319 ( 917 PWs) bands (ev):
-2.6856 0.2765 3.0346 4.2460
k = 0.7209 0.7227 0.2419 ( 917 PWs) bands (ev):
-2.6461 0.3103 2.9752 4.2301
k = 0.6980-0.6992-0.2437 ( 917 PWs) bands (ev):
-2.7080 0.1145 3.0417 4.5977
k =-0.4736-0.0039 0.4744 ( 907 PWs) bands (ev):
-3.4202 1.1448 2.7447 5.4165
k = 0.0085 0.4687-0.4699 ( 907 PWs) bands (ev):
-3.4856 1.2016 2.7265 5.4429
k =-0.0072-0.4766-0.4777 ( 907 PWs) bands (ev):
-3.3924 1.1803 2.7640 5.3186
k =-0.4651 0.4648 0.0046 ( 907 PWs) bands (ev):
-3.5308 1.2104 2.7146 5.5037
k =-0.4808-0.4805-0.0033 ( 907 PWs) bands (ev):
-3.3500 1.1874 2.7865 5.2372
k =-0.9459-0.0157 0.0012 ( 934 PWs) bands (ev):
-1.2701 -1.1794 3.6423 3.8525
k = 0.0012-0.0079-0.9476 ( 934 PWs) bands (ev):
-1.3028 -1.1300 3.5195 3.9510
k =-0.9537-0.4883-0.0027 ( 932 PWs) bands (ev):
-1.1505 -0.8822 2.5806 2.6384
k = 0.0163 0.9414-0.4659 ( 932 PWs) bands (ev):
-1.0963 -0.9435 2.5858 2.6302
highest occupied level (ev): 6.9460
! total energy = -15.83485167 Ry
Harris-Foulkes estimate = -15.83485167 Ry
estimated scf accuracy < 6.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.14583436 Ry
hartree contribution = 1.06476675 Ry
xc contribution = -4.87872002 Ry
ewald contribution = -17.16673276 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00293467 0.00875997 -0.00537003
atom 2 type 1 force = 0.00293467 -0.00875997 0.00537003
Total force = 0.015112 Total SCF correction = 0.000037
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 58.75
0.00039742 0.00020998 -0.00006483 58.46 30.89 -9.54
0.00020998 0.00039288 0.00010464 30.89 57.80 15.39
-0.00006483 0.00010464 0.00040780 -9.54 15.39 59.99
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -15.7799614042 Ry
enthalpy new = -15.8348516689 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0492639697 bohr
new conv_thr = 0.0000000009 Ry
new unit-cell volume = 263.80400 a.u.^3 ( 39.09172 Ang^3 )
density = 2.38608 g/cm^3
CELL_PARAMETERS (alat= 9.50000000)
-0.536284820 0.002803835 0.535329325
-0.005873519 0.533533631 0.532253629
-0.541727286 0.542031341 -0.002647516
ATOMIC_POSITIONS (alat)
Si 0.004415131 -0.000354305 0.008731179
Si 0.271395521 0.264068841 0.278688918
Writing output data file Si_relax.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.32599, renormalised to 8.00000
total cpu time spent up to now is 5.0 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.4
total cpu time spent up to now is 5.6 secs
total energy = -15.83700437 Ry
Harris-Foulkes estimate = -16.00622602 Ry
estimated scf accuracy < 0.00057613 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.20E-06, avg # of iterations = 3.1
total cpu time spent up to now is 5.9 secs
total energy = -15.83817323 Ry
Harris-Foulkes estimate = -15.83835297 Ry
estimated scf accuracy < 0.00053833 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.73E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -15.83810652 Ry
Harris-Foulkes estimate = -15.83818846 Ry
estimated scf accuracy < 0.00014812 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 2.0
total cpu time spent up to now is 6.4 secs
total energy = -15.83813211 Ry
Harris-Foulkes estimate = -15.83813512 Ry
estimated scf accuracy < 0.00000797 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.96E-08, avg # of iterations = 1.5
total cpu time spent up to now is 6.6 secs
total energy = -15.83813194 Ry
Harris-Foulkes estimate = -15.83813271 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.9 secs
total energy = -15.83813214 Ry
Harris-Foulkes estimate = -15.83813214 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-11, avg # of iterations = 3.6
total cpu time spent up to now is 7.3 secs
total energy = -15.83813214 Ry
Harris-Foulkes estimate = -15.83813214 Ry
estimated scf accuracy < 2.2E-09 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-11, avg # of iterations = 2.0
total cpu time spent up to now is 7.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev):
-5.7691 6.1979 6.3305 6.4725
k =-0.2309 0.2294-0.2325 ( 917 PWs) bands (ev):
-4.9700 2.2466 5.5869 5.6899
k = 0.4617-0.4587 0.4649 ( 912 PWs) bands (ev):
-3.4313 -0.8104 5.1654 5.2406
k = 0.0049 0.4662 0.0025 ( 902 PWs) bands (ev):
-4.6645 2.8367 4.3866 4.4055
k = 0.6975-0.2220 0.6999 ( 917 PWs) bands (ev):
-3.0336 -0.0967 2.7333 4.0880
k = 0.4666 0.0074 0.4674 ( 907 PWs) bands (ev):
-3.6701 0.8253 2.4579 4.9732
k =-0.0098-0.9323-0.0050 ( 934 PWs) bands (ev):
-1.5388 -1.5315 3.4028 3.4211
k =-0.4762-0.9372-0.0052 ( 932 PWs) bands (ev):
-1.3954 -1.2980 2.3106 2.3718
k = 0.2306-0.2319-0.2347 ( 917 PWs) bands (ev):
-4.9570 2.3144 5.5138 5.6616
k = 0.2358 0.2368 0.2349 ( 917 PWs) bands (ev):
-4.9296 2.4862 5.4138 5.5215
k =-0.2356-0.2343 0.2323 ( 917 PWs) bands (ev):
-4.9440 2.3951 5.4450 5.6155
k =-0.4613 0.4637 0.4695 ( 912 PWs) bands (ev):
-3.3814 -0.7903 5.0926 5.2010
k =-0.4715-0.4736-0.4699 ( 912 PWs) bands (ev):
-3.2820 -0.7164 4.9696 5.0593
k = 0.4711 0.4686-0.4645 ( 912 PWs) bands (ev):
-3.3342 -0.7562 5.0138 5.1539
k = 0.4664 0.0049 0.0002 ( 902 PWs) bands (ev):
-4.6635 2.8398 4.3219 4.4644
k = 0.0002 0.0025 0.4672 ( 902 PWs) bands (ev):
-4.6606 2.8496 4.2411 4.5264
k =-0.6968 0.2294 0.7017 ( 917 PWs) bands (ev):
-2.9970 -0.1054 2.7038 4.0922
k =-0.7024-0.2442-0.7024 ( 917 PWs) bands (ev):
-2.9256 -0.0942 2.6580 4.0484
k = 0.7018 0.2367-0.6992 ( 917 PWs) bands (ev):
-2.9627 -0.1012 2.6763 4.0792
k =-0.2262 0.6930-0.6972 ( 917 PWs) bands (ev):
-3.0257 -0.1218 2.7129 4.1536
k = 0.2255-0.7005-0.7044 ( 917 PWs) bands (ev):
-3.0025 -0.0797 2.7282 4.0193
k =-0.2403-0.6979 0.6970 ( 917 PWs) bands (ev):
-2.9555 -0.1240 2.6674 4.1279
k = 0.2409 0.7054 0.7046 ( 917 PWs) bands (ev):
-2.9303 -0.0704 2.6706 3.9922
k =-0.6923 0.6906-0.2302 ( 917 PWs) bands (ev):
-3.0160 -0.1435 2.6998 4.2036
k =-0.7069-0.7054 0.2296 ( 917 PWs) bands (ev):
-2.9702 -0.0516 2.7262 3.9334
k = 0.7071 0.7079 0.2376 ( 917 PWs) bands (ev):
-2.9324 -0.0463 2.6958 3.9193
k = 0.6921-0.6931-0.2370 ( 917 PWs) bands (ev):
-2.9800 -0.1498 2.6816 4.1908
k =-0.4662-0.0024 0.4670 ( 907 PWs) bands (ev):
-3.6720 0.8200 2.4507 4.9899
k = 0.0047 0.4637-0.4647 ( 907 PWs) bands (ev):
-3.6966 0.8148 2.4466 5.0320
k =-0.0051-0.4686-0.4697 ( 907 PWs) bands (ev):
-3.6467 0.8354 2.4662 4.9236
k =-0.4615 0.4612 0.0023 ( 907 PWs) bands (ev):
-3.7220 0.8086 2.4445 5.0763
k =-0.4713-0.4711-0.0027 ( 907 PWs) bands (ev):
-3.6253 0.8570 2.4816 4.8560
k =-0.9328-0.0098-0.0004 ( 934 PWs) bands (ev):
-1.5459 -1.5185 3.3335 3.4825
k =-0.0004-0.0050-0.9344 ( 934 PWs) bands (ev):
-1.5472 -1.4989 3.2471 3.5449
k =-0.9377-0.4760-0.0029 ( 932 PWs) bands (ev):
-1.4008 -1.2907 2.3077 2.3756
k = 0.0096 0.9298-0.4622 ( 932 PWs) bands (ev):
-1.3754 -1.3236 2.3250 2.3548
highest occupied level (ev): 6.4725
! total energy = -15.83813214 Ry
Harris-Foulkes estimate = -15.83813214 Ry
estimated scf accuracy < 1.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83014317 Ry
hartree contribution = 1.09672163 Ry
xc contribution = -4.83246156 Ry
ewald contribution = -16.93253538 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00123317 0.00087066 0.00301369
atom 2 type 1 force = -0.00123317 -0.00087066 -0.00301369
Total force = 0.004767 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 12.59
0.00008347 0.00009683 -0.00000139 12.28 14.24 -0.21
0.00009683 0.00008029 0.00005024 14.24 11.81 7.39
-0.00000139 0.00005024 0.00009289 -0.21 7.39 13.67
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -15.8348516689 Ry
enthalpy new = -15.8381321427 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0199064925 bohr
new conv_thr = 0.0000000003 Ry
new unit-cell volume = 267.44031 a.u.^3 ( 39.63057 Ang^3 )
density = 2.35363 g/cm^3
CELL_PARAMETERS (alat= 9.50000000)
-0.538763930 0.001843016 0.537972576
-0.003959969 0.536910722 0.535848486
-0.542134598 0.542380913 -0.001538588
ATOMIC_POSITIONS (alat)
Si 0.004653198 -0.000120658 0.009309405
Si 0.273359057 0.266602042 0.279969800
Writing output data file Si_relax.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.10876, renormalised to 8.00000
total cpu time spent up to now is 7.9 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.5
total cpu time spent up to now is 8.3 secs
total energy = -15.83837733 Ry
Harris-Foulkes estimate = -15.89386155 Ry
estimated scf accuracy < 0.00007596 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.49E-07, avg # of iterations = 3.0
total cpu time spent up to now is 8.6 secs
total energy = -15.83851209 Ry
Harris-Foulkes estimate = -15.83853262 Ry
estimated scf accuracy < 0.00005992 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.49E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -15.83850565 Ry
Harris-Foulkes estimate = -15.83851395 Ry
estimated scf accuracy < 0.00001523 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-07, avg # of iterations = 2.0
total cpu time spent up to now is 9.0 secs
total energy = -15.83850822 Ry