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quantum-espresso/examples/EXX_example/reference/si.PBE0_nq=1.out

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Program PWSCF v.4.1CVS starts ...
Today is 6Mar2009 at 22:43:21
!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!
!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
!!! XC functional enforced from input :
Exchange-correlation = PBE0 (6484)
!!! Any further DFT definition will be discarded
!!! Please, verify this is what you really want !
tcpu = 0.0 self-consistency for image 0
EXX : q-grid dimensions are 1 1 1
EXX : q->0 dealt with 8/7 -1/7 trick
EXX GRID CHECK SUCCESSFUL
bravais-lattice index = 2
lattice parameter (a_0) = 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
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 (6484)
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 a_0)
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/a_0)
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 Si.pz-vbc.UPF
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)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 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/a_0
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 192, 8)
NL pseudopotentials 0.02 Mb ( 192, 8)
Each V/rho on FFT grid 0.06 Mb ( 4096)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 192, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 0.50 Mb ( 4096, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.20 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 = 8.07E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.69 secs
total energy = -15.82338789 Ry
Harris-Foulkes estimate = -15.83973300 Ry
estimated scf accuracy < 0.06416663 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 0.88 secs
total energy = -15.82633125 Ry
Harris-Foulkes estimate = -15.82633974 Ry
estimated scf accuracy < 0.00228008 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
total cpu time spent up to now is 1.08 secs
total energy = -15.82643362 Ry
Harris-Foulkes estimate = -15.82642126 Ry
estimated scf accuracy < 0.00004960 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
total cpu time spent up to now is 1.31 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9750 11.4584 12.3759
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1708 3.2760 8.7959 10.7115 11.7004 13.8811
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9477 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3023
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8202
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
0.618038723237103 0.618038723237103
EXX divergence ( 1)= -203.1095 0.8333
exx_div : 0.01s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-2.27181629748037
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.8
total cpu time spent up to now is 5.20 secs
total energy = -15.90453707 Ry
Harris-Foulkes estimate = -15.90457177 Ry
estimated scf accuracy < 0.00010597 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-06, avg # of iterations = 1.0
total cpu time spent up to now is 7.09 secs
total energy = -15.90454623 Ry
Harris-Foulkes estimate = -15.90454535 Ry
estimated scf accuracy < 0.00000237 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 1.8
total cpu time spent up to now is 9.10 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1427 3.2157 4.4564 4.4564 10.2062 10.5785 10.5785 12.5690
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5702 1.5989 3.4558 3.5084 9.6862 11.3666 12.1130 12.3493
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4781 -0.1371 2.0726 2.5337 8.8554 10.3763 13.6720 13.9135
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.9390 -2.0646 1.3045 2.0417 8.3713 9.4038 15.8895 16.0500
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0429 0.1617 2.4816 3.9194 10.3808 11.2267 11.4611 13.9210
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.0214 -1.0498 1.4559 2.8213 10.4002 11.1151 12.5429 13.5989
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.7209 -2.1279 0.6946 1.8030 9.8619 11.7530 12.8384 15.0141
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.2774 -1.8746 0.7678 2.8485 9.3889 13.0291 13.1099 14.5092
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5910 -1.2168 3.6448 3.6448 9.3670 11.0389 11.0389 15.4337
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8115 -2.0174 2.5050 3.1736 9.8133 11.1224 11.6750 14.9184
highest occupied, lowest unoccupied level (ev): 4.4564 8.3713
-2.27181629748037 -2.27112474751479 -2.27065355502350
dexx = 0.00011018 Ry
! total energy = -15.90465668 Ry
Harris-Foulkes estimate = -15.90465662 Ry
estimated scf accuracy < 0.00000012 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.55094233 Ry
hartree contribution = 1.08386165 Ry
xc contribution = -3.77550006 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.27112475 Ry
+ Fock energy = -1.13532678 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.17 secs
total energy = -15.90467355 Ry
Harris-Foulkes estimate = -15.90467429 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 14.07 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1488 3.2099 4.4367 4.4367 10.2137 10.5802 10.5802 12.5689
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5732 1.5974 3.4455 3.4995 9.6893 11.3665 12.1105 12.3503
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4792 -0.1367 2.0684 2.5269 8.8582 10.3754 13.6705 13.9099
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.9390 -2.0640 1.3022 2.0360 8.3733 9.4022 15.8851 16.0495
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0451 0.1624 2.4777 3.9065 10.3852 11.2260 11.4626 13.9201
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.0214 -1.0474 1.4540 2.8165 10.4003 11.1145 12.5403 13.5977
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.7187 -2.1245 0.6934 1.8009 9.8606 11.7503 12.8364 15.0117
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.2774 -1.8722 0.7667 2.8416 9.3917 13.0251 13.1107 14.5070
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5944 -1.2192 3.6325 3.6325 9.3742 11.0418 11.0418 15.4359
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8129 -2.0172 2.5019 3.1650 9.8173 11.1225 11.6735 14.9160
highest occupied, lowest unoccupied level (ev): 4.4367 8.3733
-2.27065355502350 -2.27054564346299 -2.27044441006744
dexx = 0.00000334 Ry
! total energy = -15.90467707 Ry
Harris-Foulkes estimate = -15.90467705 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.55296344 Ry
hartree contribution = 1.08151708 Ry
xc contribution = -3.77472245 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.27054564 Ry
+ Fock energy = -1.13522221 Ry
NOW GO BACK TO REFINE HYBRID CALCULATION
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.67E-10, avg # of iterations = 1.2
total cpu time spent up to now is 18.16 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1501 3.2096 4.4326 4.4326 10.2148 10.5803 10.5803 12.5685
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5738 1.5974 3.4434 3.4979 9.6897 11.3665 12.1098 12.3506
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4794 -0.1365 2.0679 2.5258 8.8583 10.3751 13.6703 13.9092
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.9390 -2.0638 1.3020 2.0353 8.3733 9.4018 15.8844 16.0494
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0454 0.1628 2.4771 3.9046 10.3855 11.2258 11.4627 13.9198
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.0214 -1.0468 1.4538 2.8158 10.4002 11.1142 12.5398 13.5975
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.7181 -2.1237 0.6934 1.8008 9.8601 11.7498 12.8359 15.0112
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.2774 -1.8715 0.7668 2.8407 9.3917 13.0245 13.1108 14.5065
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5951 -1.2195 3.6306 3.6306 9.3749 11.0421 11.0421 15.4359
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.8132 -2.0169 2.5016 3.1637 9.8176 11.1224 11.6731 14.9155
highest occupied, lowest unoccupied level (ev): 4.4326 8.3733
-2.27044441006744 -2.27042086752961 -2.27039777638653
dexx = 0.00000023 Ry
! total energy = -15.90467808 Ry
Harris-Foulkes estimate = -15.90467810 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.55336111 Ry
hartree contribution = 1.08107858 Ry
xc contribution = -3.77458118 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 2.27042087 Ry
+ Fock energy = -1.13519889 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
Writing output data file silicon.save
PWSCF : 19.07s CPU time, 19.35s wall time
init_run : 0.17s CPU
electrons : 18.51s CPU
Called by init_run:
wfcinit : 0.07s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 12.64s CPU ( 12 calls, 1.054 s avg)
sum_band : 0.39s CPU ( 12 calls, 0.033 s avg)
v_of_rho : 0.14s CPU ( 12 calls, 0.012 s avg)
mix_rho : 0.01s CPU ( 12 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.04s CPU ( 250 calls, 0.000 s avg)
cegterg : 12.59s CPU ( 120 calls, 0.105 s avg)
Called by *egterg:
h_psi : 12.28s CPU ( 367 calls, 0.033 s avg)
g_psi : 0.03s CPU ( 237 calls, 0.000 s avg)
cdiaghg : 0.20s CPU ( 307 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 367 calls, 0.000 s avg)
General routines
calbec : 0.02s CPU ( 367 calls, 0.000 s avg)
cft3 : 0.07s CPU ( 117 calls, 0.001 s avg)
cft3s : 12.43s CPU ( 24172 calls, 0.001 s avg)
davcio : 0.01s CPU ( 510 calls, 0.000 s avg)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.14s CPU ( 4 calls, 0.035 s avg)
vexx : 10.49s CPU ( 208 calls, 0.050 s avg)
exxen2 : 5.18s CPU ( 10 calls, 0.518 s avg)
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