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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:33
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-si444.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 64 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 0.3750000 0.3750000 2 6
-0.1250000 0.6250000 0.1250000 5 1
0.6250000 -0.1250000 0.8750000 6 1
0.3750000 0.1250000 0.6250000 7 1
-0.6250000 -0.3750000 -0.3750000 3 6
-0.8750000 -0.1250000 -0.6250000 6 17
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 -0.6250000 -0.1250000 7 -22
-0.3750000 -0.1250000 -0.1250000 4 6
-0.6250000 0.1250000 -0.3750000 7 17
0.1250000 -0.6250000 0.3750000 7 -11
-0.1250000 -0.3750000 0.1250000 4 -11
-0.3750000 -0.1250000 0.3750000 2 11
-0.6250000 0.1250000 0.1250000 5 11
0.1250000 -0.6250000 0.8750000 6 13
-0.1250000 -0.3750000 0.6250000 7 13
-0.1250000 0.1250000 0.6250000 5 6
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 1
0.1250000 -0.1250000 0.8750000 8 -6
-0.8750000 -0.6250000 -0.1250000 6 6
-1.1250000 -0.3750000 -0.3750000 10 6
-0.3750000 -1.1250000 0.3750000 10 -11
-0.6250000 -0.8750000 0.1250000 6 -22
-0.6250000 -0.3750000 0.1250000 7 6
-0.8750000 -0.1250000 -0.1250000 8 -11
-0.1250000 -0.8750000 0.6250000 6 -11
-0.3750000 -0.6250000 0.3750000 3 -11
0.3750000 0.6250000 -0.3750000 3 11
0.1250000 0.8750000 -0.6250000 6 11
0.8750000 0.1250000 0.1250000 8 11
0.6250000 0.3750000 -0.1250000 7 -6
0.6250000 0.8750000 -0.1250000 6 22
0.3750000 1.1250000 -0.3750000 10 11
1.1250000 0.3750000 0.3750000 10 -6
0.8750000 0.6250000 0.1250000 6 -6
-0.1250000 0.1250000 -0.8750000 8 6
-0.3750000 0.3750000 -1.1250000 10 -1
0.3750000 -0.3750000 -0.3750000 9 -1
0.1250000 -0.1250000 -0.6250000 5 -6
0.1250000 0.3750000 -0.6250000 7 -13
-0.1250000 0.6250000 -0.8750000 6 -13
0.6250000 -0.1250000 -0.1250000 5 -11
0.3750000 0.1250000 -0.3750000 2 -11
0.1250000 0.3750000 -0.1250000 4 11
-0.1250000 0.6250000 -0.3750000 7 11
0.6250000 -0.1250000 0.3750000 7 -17
0.3750000 0.1250000 0.1250000 4 -6
0.3750000 0.6250000 0.1250000 7 22
0.1250000 0.8750000 -0.1250000 8 -1
0.8750000 0.1250000 0.6250000 6 -17
0.6250000 0.3750000 0.3750000 3 -6
-0.3750000 -0.1250000 -0.6250000 7 -1
-0.6250000 0.1250000 -0.8750000 6 -1
0.1250000 -0.6250000 -0.1250000 5 -1
-0.1250000 -0.3750000 -0.3750000 2 -6
-0.1250000 0.1250000 -0.3750000 4 -1
-0.3750000 0.3750000 -0.6250000 3 -1
0.3750000 -0.3750000 0.1250000 2 -1
0.1250000 -0.1250000 -0.1250000 1 -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 > 187.91 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 -2.13705948
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.3 secs
per-process dynamical memory: 36.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.5
total cpu time spent up to now is 6.4 secs
total energy = -15.83782092 Ry
Harris-Foulkes estimate = -15.83782908 Ry
estimated scf accuracy < 0.00005574 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.97E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -15.83782184 Ry
Harris-Foulkes estimate = -15.83782194 Ry
estimated scf accuracy < 0.00000384 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5466 3.9718 5.2847 5.2847 9.6926 10.0963 10.0963 12.0992
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.3841 0.4460 3.0932 4.7154 9.8832 10.8926 11.0516 13.7208
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0425 -1.9909 3.1274 3.8150 9.3280 10.7055 11.3603 14.8978
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9573 2.0987 4.1222 4.3189 9.1948 10.9644 11.7309 12.0643
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.7688 0.1320 2.6426 3.0670 8.3386 10.0325 13.4422 13.7660
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.8799 -2.1220 1.0143 2.2916 9.4409 11.5234 12.6779 15.0177
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.2948 -0.9227 1.9072 3.4733 9.9874 10.7312 12.3756 13.3866
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.0816 -2.0123 1.7390 2.5141 7.8633 8.9865 15.9314 15.9961
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8599 -1.0847 4.3308 4.3308 8.8150 10.6748 10.6748 15.2397
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.4670 -1.8369 1.1079 3.4331 8.9207 12.8163 12.9094 14.5033
highest occupied, lowest unoccupied level (ev): 5.2847 7.8633
! total energy = -15.83782196 Ry
Harris-Foulkes estimate = -15.83782196 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 3 iterations
ACE energy -2.14361562
total energy = -15.83804209 Ry
Harris-Foulkes estimate = -15.83804208 Ry
est. exchange err (dexx) = 0.00022012 Ry
- averaged Fock potential = 2.14011743 Ry
+ Fock energy = -1.07180781 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 12.5 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.80E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.6 secs
total energy = -15.83807995 Ry
Harris-Foulkes estimate = -15.83808197 Ry
estimated scf accuracy < 0.00000488 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.10E-08, avg # of iterations = 1.0
total cpu time spent up to now is 12.6 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5406 3.9591 5.2634 5.2634 9.7111 10.1127 10.1127 12.1161
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.3787 0.4481 3.0854 4.6962 9.9009 10.9062 11.0568 13.7279
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0378 -1.9860 3.1191 3.8006 9.3439 10.7151 11.3689 14.9012
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9514 2.0945 4.1087 4.3056 9.2092 10.9791 11.7391 12.0698
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.7641 0.1333 2.6355 3.0574 8.3551 10.0432 13.4477 13.7692
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.8758 -2.1188 1.0159 2.2845 9.4518 11.5265 12.6861 15.0207
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.2898 -0.9196 1.9050 3.4611 9.9979 10.7408 12.3831 13.3896
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.0779 -2.0091 1.7344 2.5050 7.8804 8.9979 15.9335 15.9990
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8556 -1.0800 4.3150 4.3150 8.8384 10.6855 10.6855 15.2443
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.4629 -1.8329 1.1099 3.4210 8.9363 12.8182 12.9158 14.5072
highest occupied, lowest unoccupied level (ev): 5.2634 7.8804
! total energy = -15.83808019 Ry
Harris-Foulkes estimate = -15.83808023 Ry
estimated scf accuracy < 0.00000016 Ry
convergence has been achieved in 2 iterations
ACE energy -2.14520736
total energy = -15.83808789 Ry
Harris-Foulkes estimate = -15.83808793 Ry
est. exchange err (dexx) = 0.00000770 Ry
- averaged Fock potential = 2.14440379 Ry
+ Fock energy = -1.07260368 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 18.7 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.10E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.47E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.7 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5400 3.9554 5.2590 5.2590 9.7134 10.1157 10.1157 12.1185
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.3782 0.4479 3.0831 4.6922 9.9036 10.9092 11.0573 13.7289
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0375 -1.9856 3.1167 3.7977 9.3461 10.7167 11.3708 14.9017
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9507 2.0929 4.1060 4.3020 9.2113 10.9815 11.7407 12.0709
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.7638 0.1327 2.6336 3.0557 8.3579 10.0453 13.4481 13.7696
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.8757 -2.1189 1.0160 2.2827 9.4540 11.5269 12.6873 15.0209
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.2895 -0.9197 1.9043 3.4581 9.9999 10.7426 12.3843 13.3897
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.0778 -2.0093 1.7331 2.5034 7.8831 9.0001 15.9339 15.9990
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8555 -1.0796 4.3122 4.3122 8.8414 10.6873 10.6873 15.2454
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.4629 -1.8327 1.1101 3.4188 8.9387 12.8179 12.9170 14.5077
highest occupied, lowest unoccupied level (ev): 5.2590 7.8831
! total energy = -15.83808929 Ry
Harris-Foulkes estimate = -15.83808943 Ry
estimated scf accuracy < 0.00000028 Ry
convergence has been achieved in 1 iterations
ACE energy -2.14560004
!! total energy = -15.83808965 Ry
Harris-Foulkes estimate = -15.83808979 Ry
est. exchange err (dexx) = 0.00000036 Ry
- averaged Fock potential = 2.14540333 Ry
+ Fock energy = -1.07280002 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -62.96
-0.00042798 -0.00000000 0.00000000 -62.96 -0.00 0.00
-0.00000000 -0.00042798 0.00000000 -0.00 -62.96 0.00
0.00000000 0.00000000 -0.00042798 0.00 0.00 -62.96
Writing output data file pwscf.save
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 0.40s CPU 0.42s WALL ( 4 calls)
stress : 2.64s CPU 2.66s 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 : 0.32s 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 : 0.01s CPU 0.01s WALL ( 260 calls)
cegterg : 0.30s CPU 0.33s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.18s CPU 0.23s WALL ( 354 calls)
g_psi : 0.00s CPU 0.00s WALL ( 224 calls)
cdiaghg : 0.06s CPU 0.05s WALL ( 294 calls)
Called by h_psi:
h_psi:pot : 0.18s CPU 0.22s WALL ( 354 calls)
h_psi:calbec : 0.02s CPU 0.01s WALL ( 354 calls)
vloc_psi : 0.16s CPU 0.20s WALL ( 354 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 354 calls)
General routines
calbec : 0.03s CPU 0.02s WALL ( 739 calls)
fft : 0.00s CPU 0.01s WALL ( 135 calls)
fftw : 0.16s CPU 0.22s WALL ( 5818 calls)
fftc : 19.87s CPU 20.20s WALL ( 348160 calls)
fftcw : 0.39s CPU 0.41s WALL ( 11200 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 24.03s CPU 24.28s WALL ( 4 calls)
vexx : 23.96s CPU 24.20s WALL ( 40 calls)
matcalc : 0.01s CPU 0.01s WALL ( 375 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
vexxace : 0.01s CPU 0.02s WALL ( 265 calls)
aceinit : 23.96s CPU 24.20s WALL ( 40 calls)
PWSCF : 27.23s CPU 27.51s WALL
This run was terminated on: 10:14: 1 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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