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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from pbe0-si111.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
EXX: setup a grid of 10 q-points centered on each k-point
(k+q)-points:
-0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.3750000 -0.1250000 2 1
0.3750000 -0.3750000 0.6250000 3 1
0.1250000 -0.1250000 0.3750000 4 1
-0.1250000 0.6250000 0.1250000 5 1
0.6250000 -0.1250000 0.8750000 6 1
0.3750000 0.1250000 0.6250000 7 1
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 30.76 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.82340549 Ry
Harris-Foulkes estimate = -15.83974891 Ry
estimated scf accuracy < 0.06415694 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.82634950 Ry
Harris-Foulkes estimate = -15.82635836 Ry
estimated scf accuracy < 0.00228146 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.2 secs
total energy = -15.82645075 Ry
Harris-Foulkes estimate = -15.82643833 Ry
estimated scf accuracy < 0.00005005 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 2.4
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3569 9.3569 11.1866
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.3516 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.6945 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9153 13.4109
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645742 Ry
Harris-Foulkes estimate = -15.82645723 Ry
estimated scf accuracy < 0.00000024 Ry
convergence has been achieved in 4 iterations
ACE energy -2.27181425
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 6.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.6
total cpu time spent up to now is 0.4 secs
total energy = -15.90453099 Ry
Harris-Foulkes estimate = -15.90456457 Ry
estimated scf accuracy < 0.00010309 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -15.90453976 Ry
Harris-Foulkes estimate = -15.90453892 Ry
estimated scf accuracy < 0.00000235 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-08, avg # of iterations = 1.5
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1423 3.2160 4.4567 4.4567 10.2068 10.5786 10.5786 12.5698
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.0426 0.1620 2.4818 3.9197 10.3813 11.2268 11.4617 13.9219
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8111 -2.0171 2.5052 3.1738 9.8138 11.1228 11.6753 14.9188
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5699 1.5993 3.4561 3.5087 9.6867 11.3671 12.1133 12.3508
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.4778 -0.1367 2.0728 2.5339 8.8559 10.3767 13.6724 13.9141
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.7205 -2.1276 0.6948 1.8032 9.8624 11.7534 12.8390 15.0149
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.0210 -1.0494 1.4562 2.8216 10.4007 11.1157 12.5435 13.5994
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.9386 -2.0642 1.3047 2.0419 8.3717 9.4042 15.8899 16.0504
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5907 -1.2164 3.6450 3.6450 9.3676 11.0392 11.0392 15.4370
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.2770 -1.8743 0.7680 2.8487 9.3895 13.0293 13.1105 14.5096
highest occupied, lowest unoccupied level (ev): 4.4567 8.3717
! total energy = -15.90454001 Ry
Harris-Foulkes estimate = -15.90453995 Ry
estimated scf accuracy < 0.00000011 Ry
convergence has been achieved in 3 iterations
ACE energy -2.27064063
total energy = -15.90466000 Ry
Harris-Foulkes estimate = -15.90465994 Ry
est. exchange err (dexx) = 0.00011999 Ry
- averaged Fock potential = 2.27110745 Ry
+ Fock energy = -1.13532032 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 6.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -15.90467984 Ry
Harris-Foulkes estimate = -15.90468065 Ry
estimated scf accuracy < 0.00000212 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1486 3.2102 4.4370 4.4370 10.2137 10.5801 10.5801 12.5692
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.0450 0.1625 2.4778 3.9068 10.3852 11.2260 11.4625 13.9202
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8128 -2.0172 2.5020 3.1651 9.8174 11.1226 11.6735 14.9160
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5731 1.5975 3.4457 3.4997 9.6893 11.3666 12.1105 12.3503
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.4791 -0.1366 2.0685 2.5270 8.8582 10.3754 13.6706 13.9099
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.7186 -2.1245 0.6934 1.8010 9.8606 11.7504 12.8364 15.0119
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.0213 -1.0474 1.4541 2.8166 10.4004 11.1145 12.5404 13.5978
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.9389 -2.0639 1.3023 2.0361 8.3734 9.4023 15.8852 16.0496
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5943 -1.2192 3.6327 3.6327 9.3743 11.0417 11.0417 15.4361
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.2773 -1.8722 0.7668 2.8417 9.3918 13.0252 13.1108 14.5070
highest occupied, lowest unoccupied level (ev): 4.4370 8.3734
! total energy = -15.90468003 Ry
Harris-Foulkes estimate = -15.90468002 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 2 iterations
ACE energy -2.27044202
total energy = -15.90468411 Ry
Harris-Foulkes estimate = -15.90468410 Ry
est. exchange err (dexx) = 0.00000408 Ry
- averaged Fock potential = 2.27053725 Ry
+ Fock energy = -1.13522101 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.8 secs
per-process dynamical memory: 6.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 2.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.72E-10, avg # of iterations = 1.1
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1499 3.2098 4.4328 4.4328 10.2149 10.5803 10.5803 12.5688
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.0453 0.1629 2.4771 3.9047 10.3856 11.2258 11.4627 13.9199
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8131 -2.0169 2.5016 3.1638 9.8177 11.1224 11.6731 14.9155
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5737 1.5975 3.4435 3.4980 9.6897 11.3666 12.1097 12.3506
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.4793 -0.1364 2.0679 2.5258 8.8584 10.3752 13.6703 13.9092
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.7180 -2.1236 0.6934 1.8008 9.8602 11.7499 12.8359 15.0113
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.0213 -1.0467 1.4538 2.8159 10.4003 11.1143 12.5399 13.5976
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.9389 -2.0637 1.3020 2.0353 8.3733 9.4019 15.8844 16.0494
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5950 -1.2195 3.6307 3.6307 9.3751 11.0421 11.0421 15.4360
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.2772 -1.8715 0.7668 2.8407 9.3918 13.0245 13.1109 14.5066
highest occupied, lowest unoccupied level (ev): 4.4328 8.3733
! total energy = -15.90468507 Ry
Harris-Foulkes estimate = -15.90468509 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 1 iterations
ACE energy -2.27039673
!! total energy = -15.90468534 Ry
Harris-Foulkes estimate = -15.90468535 Ry
est. exchange err (dexx) = 0.00000027 Ry
- averaged Fock potential = 2.27041911 Ry
+ Fock energy = -1.13519837 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -127.09
-0.00086397 0.00000000 0.00000000 -127.09 0.00 0.00
-0.00000000 -0.00086397 -0.00000000 -0.00 -127.09 -0.00
0.00000000 -0.00000000 -0.00086397 0.00 -0.00 -127.09
Writing output data file pwscf.save
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 0.41s CPU 0.42s WALL ( 4 calls)
stress : 0.06s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.33s CPU 0.34s WALL ( 12 calls)
sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 260 calls)
cegterg : 0.32s CPU 0.33s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.24s CPU 0.23s WALL ( 362 calls)
g_psi : 0.00s CPU 0.00s WALL ( 232 calls)
cdiaghg : 0.06s CPU 0.05s WALL ( 302 calls)
Called by h_psi:
h_psi:pot : 0.22s CPU 0.22s WALL ( 362 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 362 calls)
vloc_psi : 0.20s CPU 0.20s WALL ( 362 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 362 calls)
General routines
calbec : 0.03s CPU 0.02s WALL ( 755 calls)
fft : 0.01s CPU 0.01s WALL ( 135 calls)
fftw : 0.21s CPU 0.22s WALL ( 5852 calls)
fftc : 0.29s CPU 0.32s WALL ( 5440 calls)
fftcw : 0.04s CPU 0.04s WALL ( 1120 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.43s CPU 0.46s WALL ( 4 calls)
vexx : 0.41s CPU 0.43s WALL ( 40 calls)
matcalc : 0.02s CPU 0.01s WALL ( 383 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
vexxace : 0.02s CPU 0.02s WALL ( 273 calls)
aceinit : 0.41s CPU 0.43s WALL ( 40 calls)
PWSCF : 1.06s CPU 1.10s WALL
This run was terminated on: 10:13:29 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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