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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:19:19
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
Parallel version (MPI), running on 1 processors
Waiting for input...
Reading input from standard input
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:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 889 475 151 23595 9203 1559
bravais-lattice index = 4
lattice parameter (alat) = 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 ( 1 4 3 4 0 0)
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 alat)
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/alat)
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:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
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:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
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:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/O_PBE_USPP.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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) found
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 - cart. 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 and the name of the first element:
E 1
identity
C2 2
180 deg rotation - cart. axis [1,0,0]
Cartesian axes
site n. atom positions (alat 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 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
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
Dense grid: 23595 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 9203 G-vectors FFT dimensions: ( 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 randomized atomic wfcs
total cpu time spent up to now is 2.3 secs
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 = 7.10E-04, avg # of iterations = 1.7
total cpu time spent up to now is 4.8 secs
total energy = -215.47818098 Ry
Harris-Foulkes estimate = -215.53465529 Ry
estimated scf accuracy < 0.33692740 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 5.8 secs
total energy = -215.48170145 Ry
Harris-Foulkes estimate = -215.48997319 Ry
estimated scf accuracy < 0.11733830 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.44E-04, avg # of iterations = 2.7
total cpu time spent up to now is 6.9 secs
total energy = -215.48819658 Ry
Harris-Foulkes estimate = -215.48809974 Ry
estimated scf accuracy < 0.01949303 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.06E-05, avg # of iterations = 4.8
total cpu time spent up to now is 8.1 secs
total energy = -215.48975980 Ry
Harris-Foulkes estimate = -215.48959757 Ry
estimated scf accuracy < 0.00044440 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.26E-07, avg # of iterations = 5.3
total cpu time spent up to now is 9.8 secs
total energy = -215.49021498 Ry
Harris-Foulkes estimate = -215.49010809 Ry
estimated scf accuracy < 0.00003110 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.48E-08, avg # of iterations = 3.0
total cpu time spent up to now is 11.1 secs
total energy = -215.49027155 Ry
Harris-Foulkes estimate = -215.49022257 Ry
estimated scf accuracy < 0.00000902 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.5 secs
total energy = -215.49029996 Ry
Harris-Foulkes estimate = -215.49027536 Ry
estimated scf accuracy < 0.00000307 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.39E-09, avg # of iterations = 2.2
total cpu time spent up to now is 13.9 secs
total energy = -215.49031266 Ry
Harris-Foulkes estimate = -215.49030052 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.44E-11, avg # of iterations = 3.0
total cpu time spent up to now is 15.3 secs
total energy = -215.49031863 Ry
Harris-Foulkes estimate = -215.49031268 Ry
estimated scf accuracy < 3.5E-09 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.39E-12, avg # of iterations = 3.0
total cpu time spent up to now is 16.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1155 PWs) bands (ev):
-17.0334 -15.5439 -15.5432 -14.9187 -14.8904 -14.8896 -5.7053 -5.7051
-2.9612 -2.9296 -2.7420 -2.7419 -0.3559 -0.3556 -0.1432 0.1125
1.0266 1.0270 1.0458 1.5610 1.5616 1.8715 2.2461 2.2465
8.5471 12.0141 12.0141 12.4598 12.4600 13.7680
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
-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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
-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 -15.4934 -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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
-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 1.7248 1.9562 2.3604
11.5725 12.0567 12.3288 12.5029 12.9247 13.1935
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
-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 0.8082 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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
-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 -15.6177 -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 1.4353 1.6744 1.7248 1.9573 2.3604
11.5727 12.0570 12.3284 12.5031 12.9248 13.1935
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
the Fermi energy is 6.4758 ev
! total energy = -215.49032431 Ry
Harris-Foulkes estimate = -215.49031863 Ry
estimated scf accuracy < 5.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -102.06258058 Ry
hartree contribution = 76.26219017 Ry
xc contribution = -50.59625207 Ry
ewald contribution = -139.09368184 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file SiO2.save
init_run : 1.89s CPU 2.01s WALL ( 1 calls)
electrons : 14.18s CPU 14.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.69s CPU 0.69s WALL ( 1 calls)
potinit : 0.12s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 11.08s CPU 11.18s WALL ( 11 calls)
sum_band : 2.15s CPU 2.22s WALL ( 11 calls)
v_of_rho : 0.50s CPU 0.52s WALL ( 11 calls)
v_h : 0.03s CPU 0.03s WALL ( 11 calls)
v_xc : 0.47s CPU 0.50s WALL ( 11 calls)
newd : 0.45s CPU 0.56s WALL ( 11 calls)
mix_rho : 0.05s CPU 0.08s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.13s WALL ( 138 calls)
cegterg : 10.79s CPU 10.88s WALL ( 66 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls)
addusdens : 0.58s CPU 0.65s WALL ( 11 calls)
Called by *egterg:
h_psi : 6.87s CPU 6.89s WALL ( 270 calls)
s_psi : 0.91s CPU 0.91s WALL ( 270 calls)
g_psi : 0.07s CPU 0.07s WALL ( 198 calls)
cdiaghg : 0.85s CPU 0.86s WALL ( 258 calls)
cegterg:over : 1.14s CPU 1.14s WALL ( 198 calls)
cegterg:upda : 0.63s CPU 0.63s WALL ( 198 calls)
cegterg:last : 0.35s CPU 0.35s WALL ( 66 calls)
Called by h_psi:
h_psi:vloc : 4.93s CPU 4.95s WALL ( 270 calls)
h_psi:vnl : 1.92s CPU 1.92s WALL ( 270 calls)
add_vuspsi : 0.91s CPU 0.91s WALL ( 270 calls)
General routines
calbec : 1.36s CPU 1.36s WALL ( 336 calls)
fft : 0.26s CPU 0.29s WALL ( 175 calls)
ffts : 0.01s CPU 0.01s WALL ( 22 calls)
fftw : 4.87s CPU 4.89s WALL ( 13186 calls)
interpolate : 0.05s CPU 0.05s WALL ( 22 calls)
Parallel routines
fft_scatter : 0.33s CPU 0.34s WALL ( 13383 calls)
PWSCF : 16.32s CPU 16.90s WALL
This run was terminated on: 16:19:36 20Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
