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Program PWSCF v.4.2CVS starts on 2Feb2010 at 15: 0:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"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/wiki/index.php/Citing_Quantum-ESPRESSO
!!! EXPERIMENTAL VERSION WITH EXACT EXCHANGE !!!
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
Waiting for input...
!!! XC functional enforced from input :
Exchange-correlation = HSE (14*4)
EXX-fraction = 0.2500000000000000
!!! 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 2 2 2
EXX : q->0 dealt with 8/7 -1/7 trick
EXX : grid check successful
EXX : q->0 dealt with gygi-baldereschi trick
EXX : exx div treatment 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 = HSE (14*4)
EXX-fraction = 0.2500000000000000
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 0.18 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 0.37 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 0.44 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 0.53 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 0.62 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
0.500609377992713 0.618038723237103
EXX divergence ( 2)= -40.0582 0.8333
exx_div : 0.01s CPU
! EXXALFA SET TO 0.250000000000000
NOW GO BACK TO REFINE HYBRID CALCULATION
-1.69270076037686
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.6
total cpu time spent up to now is 10.75 secs
total energy = -15.84455604 Ry
Harris-Foulkes estimate = -15.84455839 Ry
estimated scf accuracy < 0.00004804 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-07, avg # of iterations = 1.0
total cpu time spent up to now is 15.73 secs
total energy = -15.84455677 Ry
Harris-Foulkes estimate = -15.84455658 Ry
estimated scf accuracy < 0.00000374 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.70 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1161 4.0843 5.3715 5.3715 9.4936 9.8356 9.8356 11.8912
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5554 2.4505 4.2743 4.4607 8.9755 10.6993 11.4123 11.7544
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4455 0.6832 2.9381 3.3300 8.1494 9.7836 13.0173 13.2879
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7462 -1.4985 2.0921 2.8179 7.6803 8.7850 15.3807 15.4693
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0197 0.9555 3.2938 4.8920 9.6809 10.5431 10.7803 13.3221
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9302 -0.4199 2.2615 3.6834 9.7349 10.4697 11.9671 12.9640
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4833 -1.6958 1.5032 2.5819 9.2224 11.1636 12.2485 14.5080
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0596 -1.3662 1.5856 3.6865 8.7033 12.4460 12.4672 14.0157
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5377 -0.4552 4.5240 4.5240 8.6345 10.3738 10.3738 14.9217
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6382 -1.4675 3.3405 3.9955 9.0915 10.4685 11.0540 14.4039
highest occupied, lowest unoccupied level (ev): 5.3715 7.6803
-1.69270076037686 -1.69428158333302 -1.69602463145811
dexx = 0.00008111 Ry
! total energy = -15.84463797 Ry
Harris-Foulkes estimate = -15.84463797 Ry
estimated scf accuracy < 9.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.12018260 Ry
hartree contribution = 1.09841565 Ry
xc contribution = -4.00974692 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.69428158 Ry
+ Fock energy = -0.84801232 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 = 4.68E-08, avg # of iterations = 3.0
total cpu time spent up to now is 28.26 secs
total energy = -15.84464624 Ry
Harris-Foulkes estimate = -15.84464662 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 33.23 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1134 4.0796 5.3532 5.3532 9.5090 9.8459 9.8459 11.8987
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5519 2.4517 4.2647 4.4553 8.9851 10.7080 11.4159 11.7579
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4427 0.6852 2.9370 3.3225 8.1587 9.7880 13.0203 13.2876
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7469 -1.5002 2.0918 2.8096 7.6912 8.7889 15.3809 15.4719
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0162 0.9569 3.2906 4.8800 9.6944 10.5493 10.7851 13.3267
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9269 -0.4197 2.2620 3.6789 9.7397 10.4737 11.9691 12.9651
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4811 -1.6954 1.5048 2.5795 9.2261 11.1637 12.2510 14.5110
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0579 -1.3661 1.5877 3.6778 8.7144 12.4472 12.4695 14.0194
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5368 -0.4537 4.5088 4.5088 8.6490 10.3847 10.3847 14.9288
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6377 -1.4684 3.3385 3.9838 9.1022 10.4728 11.0578 14.4058
highest occupied, lowest unoccupied level (ev): 5.3532 7.6912
-1.69602463145811 -1.69629397195315 -1.69656547354234
dexx = 0.00000108 Ry
! total energy = -15.84464736 Ry
Harris-Foulkes estimate = -15.84464737 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.11781846 Ry
hartree contribution = 1.09933507 Ry
xc contribution = -4.01005355 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.69629397 Ry
+ Fock energy = -0.84828274 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 = 1.34E-08, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.13E-10, avg # of iterations = 1.5
total cpu time spent up to now is 43.83 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1134 4.0791 5.3509 5.3509 9.5100 9.8471 9.8471 11.8989
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5518 2.4517 4.2636 4.4546 8.9857 10.7087 11.4161 11.7583
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4426 0.6848 2.9369 3.3216 8.1594 9.7883 13.0205 13.2875
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7471 -1.5011 2.0917 2.8085 7.6922 8.7892 15.3813 15.4722
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0160 0.9567 3.2901 4.8785 9.6955 10.5500 10.7853 13.3271
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9266 -0.4201 2.2619 3.6783 9.7401 10.4740 11.9692 12.9650
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4811 -1.6956 1.5048 2.5791 9.2263 11.1636 12.2511 14.5114
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0580 -1.3664 1.5878 3.6767 8.7154 12.4471 12.4698 14.0198
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5369 -0.4539 4.5068 4.5068 8.6498 10.3860 10.3860 14.9294
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6379 -1.4690 3.3382 3.9823 9.1031 10.4730 11.0583 14.4062
highest occupied, lowest unoccupied level (ev): 5.3509 7.6922
-1.69656547354234 -1.69661186828171 -1.69665831123480
dexx = 0.00000002 Ry
! total energy = -15.84464751 Ry
Harris-Foulkes estimate = -15.84464753 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.11737091 Ry
hartree contribution = 1.09959350 Ry
xc contribution = -4.01013606 Ry
ewald contribution = -16.89975858 Ry
- averaged Fock potential = 1.69661187 Ry
+ Fock energy = -0.84832916 Ry
convergence has been achieved in 1 iterations
Writing output data file silicon.save
Writing output data file silicon.save
init_run : 0.09s CPU
electrons : 44.81s CPU
Called by init_run:
wfcinit : 0.03s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 33.39s CPU ( 12 calls, 2.782 s avg)
sum_band : 0.16s CPU ( 12 calls, 0.013 s avg)
v_of_rho : 0.15s CPU ( 12 calls, 0.012 s avg)
mix_rho : 0.00s CPU ( 12 calls, 0.000 s avg)
Called by c_bands:
init_us_2 : 0.03s CPU ( 250 calls, 0.000 s avg)
cegterg : 33.35s CPU ( 120 calls, 0.278 s avg)
Called by *egterg:
h_psi : 33.14s CPU ( 358 calls, 0.093 s avg)
g_psi : 0.02s CPU ( 228 calls, 0.000 s avg)
cdiaghg : 0.12s CPU ( 298 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.02s CPU ( 358 calls, 0.000 s avg)
General routines
calbec : 0.02s CPU ( 358 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 129 calls, 0.000 s avg)
cft3s : 17.46s CPU ( 123068 calls, 0.000 s avg)
davcio : 0.01s CPU ( 510 calls, 0.000 s avg)
EXX routines
exx_grid : 0.01s CPU
exxinit : 0.24s CPU ( 4 calls, 0.061 s avg)
vexx : 32.54s CPU ( 199 calls, 0.164 s avg)
exxen2 : 10.86s CPU ( 10 calls, 1.086 s avg)
PWSCF : 45.19s CPU time, 49.34s wall time
This run was terminated on: 15: 1:44 2Feb2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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