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Program PWSCF v.4.1CVS starts ...
Today is 4Jun2009 at 17:48:41
Parallel version (MPI)
Number of processors in use: 1
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
WARNING: atomic wfc # 2 for atom type 1 has zero norm
WARNING: atomic wfc # 2 for atom type 2 has zero norm
file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 1600
Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 729
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 40 889 23595 30 475 9203 151 1559
bravais-lattice index = 4
lattice parameter (a_0) = 9.2863 a.u.
unit-cell volume = 762.9417 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 30
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
celldm(1)= 9.286303 celldm(2)= 0.000000 celldm(3)= 1.100100
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.100100 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.909008 )
PseudoPot. # 1 for Si read from file Si_PBE_USPP.UPF
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Si read from file Si_PBE_USPP.UPF
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file O_PBE_USPP.UPF
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Sih 4.00 28.08600 Si( 1.00)
Si 4.00 28.08600 Si( 1.00)
O 6.00 15.99940 O ( 1.00)
2 Sym.Ops. (no inversion)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cryst. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
point group C_2 (2)
there are 2 classes
the character table:
E C2
A 1.00 1.00
B 1.00 -1.00
the symmetry operations in each class:
E 1
C2 2
Cartesian axes
site n. atom positions (a_0 units)
1 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2350000 0.4070319 0.7334000 )
3 Si tau( 3) = ( -0.2350000 -0.4070319 0.3667000 )
4 O tau( 4) = ( 0.2792500 0.2318350 0.1308019 )
5 O tau( 5) = ( 0.0611500 0.3577551 0.6025981 )
6 O tau( 6) = ( -0.3404000 0.1259201 0.8642019 )
7 O tau( 7) = ( -0.3404000 -0.1259201 0.2358981 )
8 O tau( 8) = ( 0.0611500 -0.3577551 0.4975019 )
9 O tau( 9) = ( 0.2792500 -0.2318350 -0.1308019 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.4700000 0.6666667 )
3 Si tau( 3) = ( -0.4700000 -0.4700000 0.3333333 )
4 O tau( 4) = ( 0.4131000 0.2677000 0.1189000 )
5 O tau( 5) = ( 0.2677000 0.4131000 0.5477667 )
6 O tau( 6) = ( -0.2677000 0.1454000 0.7855667 )
7 O tau( 7) = ( -0.4131000 -0.1454000 0.2144333 )
8 O tau( 8) = ( -0.1454000 -0.4131000 0.4522333 )
9 O tau( 9) = ( 0.1454000 -0.2677000 -0.1189000 )
number of k points= 6 gaussian broad. (Ry)= 0.0300 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.4545041), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 -0.5773503 -0.4545041), wk = 0.2500000
k( 5) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.5000000
k( 6) = ( 0.5000000 -0.2886751 -0.4545041), wk = 0.5000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.5000000
k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.5000000
G cutoff = 327.6553 ( 23595 G-vectors) FFT grid: ( 40, 40, 40)
G cutoff = 174.7495 ( 9203 G-vectors) smooth grid: ( 27, 27, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.54 Mb ( 1178, 30)
NL pseudopotentials 1.29 Mb ( 1178, 72)
Each V/rho on FFT grid 0.98 Mb ( 64000)
Each G-vector array 0.18 Mb ( 23595)
G-vector shells 0.01 Mb ( 1138)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.16 Mb ( 1178, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each <psi_i|beta_j> matrix 0.03 Mb ( 72, 30)
Arrays for rho mixing 7.81 Mb ( 64000, 8)
Initial potential from superposition of free atoms
starting charge 45.37526, renormalised to 48.00000
Starting wfc are 60 atomic wfcs
total cpu time spent up to now is 6.48 secs
per-process dynamical memory: 21.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.09E-04, avg # of iterations = 1.7
total cpu time spent up to now is 15.43 secs
total energy = -215.47826794 Ry
Harris-Foulkes estimate = -215.53468342 Ry
estimated scf accuracy < 0.33685122 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 19.11 secs
total energy = -215.48161360 Ry
Harris-Foulkes estimate = -215.48995077 Ry
estimated scf accuracy < 0.11741017 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.45E-04, avg # of iterations = 2.7
total cpu time spent up to now is 22.99 secs
total energy = -215.48815357 Ry
Harris-Foulkes estimate = -215.48820121 Ry
estimated scf accuracy < 0.01954285 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.07E-05, avg # of iterations = 4.7
total cpu time spent up to now is 27.12 secs
total energy = -215.48974555 Ry
Harris-Foulkes estimate = -215.48963237 Ry
estimated scf accuracy < 0.00051904 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.08E-06, avg # of iterations = 3.7
total cpu time spent up to now is 32.79 secs
total energy = -215.48999703 Ry
Harris-Foulkes estimate = -215.48989184 Ry
estimated scf accuracy < 0.00003216 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.70E-08, avg # of iterations = 3.0
total cpu time spent up to now is 37.49 secs
total energy = -215.49005415 Ry
Harris-Foulkes estimate = -215.49000496 Ry
estimated scf accuracy < 0.00000913 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.90E-08, avg # of iterations = 3.0
total cpu time spent up to now is 42.59 secs
total energy = -215.49008257 Ry
Harris-Foulkes estimate = -215.49005797 Ry
estimated scf accuracy < 0.00000292 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.08E-09, avg # of iterations = 2.5
total cpu time spent up to now is 47.30 secs
total energy = -215.49009524 Ry
Harris-Foulkes estimate = -215.49008311 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.13E-11, avg # of iterations = 3.0
total cpu time spent up to now is 52.87 secs
total energy = -215.49010121 Ry
Harris-Foulkes estimate = -215.49009525 Ry
estimated scf accuracy < 4.0E-09 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.41E-12, avg # of iterations = 3.0
total cpu time spent up to now is 58.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1155 PWs) bands (ev):
-17.0334 -15.5439 -15.5432 -14.9186 -14.8904 -14.8896 -5.7053 -5.7051
-2.9612 -2.9296 -2.7420 -2.7418 -0.3559 -0.3556 -0.1432 0.1125
1.0266 1.0270 1.0458 1.5611 1.5616 1.8715 2.2461 2.2465
8.5471 12.0141 12.0141 12.4598 12.4600 14.3774
occupation numbers
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
k = 0.0000 0.0000-0.4545 ( 1178 PWs) bands (ev):
-16.5782 -16.5775 -14.9317 -14.9147 -14.9139 -14.8691 -6.7838 -3.7867
-3.7863 -3.1130 -3.1126 -2.2079 -0.1516 -0.1510 -0.0524 0.5108
0.5114 0.6780 0.6782 0.9906 1.3044 2.3399 2.3400 2.4292
10.5342 10.5350 11.7234 12.4599 12.4602 13.3749
occupation numbers
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
k = 0.0000-0.5774 0.0000 ( 1150 PWs) bands (ev):
-16.5545 -16.0878 -15.4933 -14.9799 -14.9429 -14.9202 -5.8544 -4.8542
-3.3991 -2.9537 -2.9160 -2.1394 -0.4926 -0.3446 -0.1052 0.2737
0.4648 0.8078 0.8894 1.4566 1.5187 1.7938 2.3038 2.5349
10.8541 11.6301 12.3931 12.4139 13.2561 13.3438
occupation numbers
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
k = 0.0000-0.5774-0.4545 ( 1140 PWs) bands (ev):
-16.4867 -16.0555 -15.6172 -15.0016 -14.9318 -14.9111 -5.6872 -4.7586
-3.9004 -2.8272 -2.5641 -2.4471 -0.6170 -0.5910 0.1213 0.4585
0.4729 1.0148 1.2993 1.4355 1.6749 1.7249 1.9562 2.3604
11.5725 12.0567 12.3288 12.5029 12.9247 13.1935
occupation numbers
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500 0.2500
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
k = 0.5000-0.2887 0.0000 ( 1150 PWs) bands (ev):
-16.5540 -16.0884 -15.4938 -14.9796 -14.9439 -14.9190 -5.8545 -4.8539
-3.3993 -2.9541 -2.9156 -2.1395 -0.4923 -0.3447 -0.1058 0.2730
0.4649 0.8083 0.8903 1.4561 1.5191 1.7939 2.3042 2.5344
10.8543 11.6302 12.3931 12.4142 13.2561 13.3440
occupation numbers
0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
k = 0.5000-0.2887-0.4545 ( 1140 PWs) bands (ev):
-16.4862 -16.0560 -15.6176 -15.0020 -14.9318 -14.9100 -5.6873 -4.7583
-3.9004 -2.8276 -2.5640 -2.4470 -0.6170 -0.5911 0.1214 0.4579
0.4729 1.0150 1.2994 1.4354 1.6744 1.7248 1.9573 2.3604
11.5727 12.0570 12.3284 12.5031 12.9248 13.1935
occupation numbers
0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000 0.5000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 8.2035 ev
! total energy = -215.49010689 Ry
Harris-Foulkes estimate = -215.49010121 Ry
estimated scf accuracy < 4.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -102.06252077 Ry
hartree contribution = 76.26211162 Ry
xc contribution = -50.59623333 Ry
ewald contribution = -139.09368184 Ry
smearing contrib. (-TS) = 0.00021742 Ry
convergence has been achieved in 10 iterations
Writing output data file SiO2.save
PWSCF : 0m58.27s CPU time, 1m 3.70s wall time
init_run : 6.02s CPU
electrons : 51.63s CPU
Called by init_run:
wfcinit : 2.28s CPU
potinit : 0.40s CPU
Called by electrons:
c_bands : 37.42s CPU ( 11 calls, 3.402 s avg)
sum_band : 9.19s CPU ( 11 calls, 0.835 s avg)
v_of_rho : 1.65s CPU ( 11 calls, 0.150 s avg)
v_h : 0.09s CPU ( 11 calls, 0.008 s avg)
v_xc : 1.55s CPU ( 11 calls, 0.141 s avg)
newd : 3.50s CPU ( 11 calls, 0.318 s avg)
mix_rho : 0.16s CPU ( 11 calls, 0.015 s avg)
Called by c_bands:
init_us_2 : 0.36s CPU ( 138 calls, 0.003 s avg)
cegterg : 36.31s CPU ( 66 calls, 0.550 s avg)
Called by sum_band:
sum_band:bec : 0.01s CPU ( 66 calls, 0.000 s avg)
addusdens : 3.67s CPU ( 11 calls, 0.334 s avg)
Called by *egterg:
h_psi : 23.53s CPU ( 261 calls, 0.090 s avg)
s_psi : 3.80s CPU ( 261 calls, 0.015 s avg)
g_psi : 0.15s CPU ( 189 calls, 0.001 s avg)
cdiaghg : 1.70s CPU ( 249 calls, 0.007 s avg)
cegterg:over : 4.06s CPU ( 189 calls, 0.021 s avg)
cegterg:upda : 2.15s CPU ( 189 calls, 0.011 s avg)
cegterg:last : 1.47s CPU ( 66 calls, 0.022 s avg)
Called by h_psi:
h_psi:vloc : 15.85s CPU ( 261 calls, 0.061 s avg)
h_psi:vnl : 7.61s CPU ( 261 calls, 0.029 s avg)
add_vuspsi : 3.82s CPU ( 261 calls, 0.015 s avg)
General routines
calbec : 5.12s CPU ( 327 calls, 0.016 s avg)
cft3s : 16.04s CPU ( 13326 calls, 0.001 s avg)
interpolate : 0.19s CPU ( 22 calls, 0.009 s avg)
davcio : 0.62s CPU ( 210 calls, 0.003 s avg)
Parallel routines
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