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Si.pwscf.out
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Si.pwscf.out
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Program PWSCF v.5.1.2 starts on 23Apr2015 at 8:28:50
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
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card / ignored
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
file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 583 583 187 9377 9377 1639
bravais-lattice index = 2
lattice parameter (alat) = 10.3230 a.u.
unit-cell volume = 275.0159 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 10.323000 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:
./Si.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: b9d333a40e496bef61db012f150758bf
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: PSQ
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
atomic species valence mass pseudopotential
Si 4.00 28.05500 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= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
Dense grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1211, 4)
NL pseudopotentials 0.30 Mb ( 1211, 16)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 9377)
G-vector shells 0.00 Mb ( 146)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.30 Mb ( 1211, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 7.99888, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.10E-04, avg # of iterations = 1.1
total cpu time spent up to now is 1.5 secs
total energy = -93.45032129 Ry
Harris-Foulkes estimate = -93.46357412 Ry
estimated scf accuracy < 0.05622348 Ry
iteration # 2 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.03E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -93.45231049 Ry
Harris-Foulkes estimate = -93.45245002 Ry
estimated scf accuracy < 0.00249588 Ry
iteration # 3 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.12E-05, avg # of iterations = 1.9
total cpu time spent up to now is 2.3 secs
total energy = -93.45256908 Ry
Harris-Foulkes estimate = -93.45258467 Ry
estimated scf accuracy < 0.00005025 Ry
iteration # 4 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.28E-07, avg # of iterations = 3.1
total cpu time spent up to now is 2.8 secs
total energy = -93.45259644 Ry
Harris-Foulkes estimate = -93.45259702 Ry
estimated scf accuracy < 0.00000169 Ry
iteration # 5 ecut= 40.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-08, avg # of iterations = 2.9
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev):
-5.8127 6.0347 6.0347 6.0347
k =-0.1667 0.1667-0.1667 ( 1173 PWs) bands (ev):
-5.4566 3.6649 5.5912 5.5912
k =-0.3333 0.3333-0.3333 ( 1167 PWs) bands (ev):
-4.4571 0.7492 5.0470 5.0470
k = 0.5000-0.5000 0.5000 ( 1170 PWs) bands (ev):
-3.5232 -0.8570 4.8503 4.8503
k = 0.0000 0.3333 0.0000 ( 1179 PWs) bands (ev):
-5.3354 3.9794 4.8629 4.8629
k =-0.1667 0.5000-0.1667 ( 1176 PWs) bands (ev):
-4.5323 1.6216 4.0654 4.3167
k = 0.6667-0.3333 0.6667 ( 1177 PWs) bands (ev):
-3.3636 -0.5086 3.2917 4.2848
k = 0.5000-0.1667 0.5000 ( 1174 PWs) bands (ev):
-3.7404 0.0789 3.0295 4.7551
k = 0.3333 0.0000 0.3333 ( 1175 PWs) bands (ev):
-4.8771 2.3299 3.6648 5.4752
k = 0.0000 0.6667 0.0000 ( 1174 PWs) bands (ev):
-3.9358 1.0364 3.6553 3.6553
k = 0.8333-0.1667 0.8333 ( 1169 PWs) bands (ev):
-2.7910 -0.4959 2.4669 3.5200
k = 0.6667-0.0000 0.6667 ( 1182 PWs) bands (ev):
-2.6024 -0.6936 1.7020 3.9549
k = 0.0000-1.0000 0.0000 ( 1162 PWs) bands (ev):
-1.7290 -1.7289 3.2262 3.2262
k = 0.6667-0.3333 1.0000 ( 1173 PWs) bands (ev):
-3.5580 0.4160 2.5268 3.7793
k = 0.5000-0.1667 0.8333 ( 1176 PWs) bands (ev):
-2.5930 -0.7611 2.0911 3.3230
k =-0.3333-1.0000 0.0000 ( 1174 PWs) bands (ev):
-1.6146 -1.6145 2.4558 2.4559
highest occupied level (ev): 6.0347
! total energy = -93.45259708 Ry
Harris-Foulkes estimate = -93.45259714 Ry
estimated scf accuracy < 0.00000006 Ry
total all-electron energy = -1160.144333 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.59620335 Ry
hartree contribution = 1.11763463 Ry
xc contribution = -12.23669835 Ry
ewald contribution = -16.69839560 Ry
one-center paw contrib. = -71.23134112 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
init_run : 0.59s CPU 0.65s WALL ( 1 calls)
electrons : 2.34s CPU 2.45s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.16s CPU 0.16s WALL ( 1 calls)
potinit : 0.11s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 1.39s CPU 1.46s WALL ( 6 calls)
sum_band : 0.35s CPU 0.36s WALL ( 6 calls)
v_of_rho : 0.11s CPU 0.11s WALL ( 6 calls)
newd : 0.05s CPU 0.05s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 208 calls)
cegterg : 1.32s CPU 1.38s WALL ( 96 calls)
Called by *egterg:
h_psi : 1.32s CPU 1.38s WALL ( 304 calls)
s_psi : 0.04s CPU 0.03s WALL ( 304 calls)
g_psi : 0.01s CPU 0.01s WALL ( 192 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 272 calls)
Called by h_psi:
add_vuspsi : 0.04s CPU 0.03s WALL ( 304 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 400 calls)
fft : 0.07s CPU 0.07s WALL ( 80 calls)
fftw : 1.38s CPU 1.44s WALL ( 2674 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
PAW routines
PAW_pot : 0.55s CPU 0.57s WALL ( 6 calls)
PAW_symme : 0.00s CPU 0.00s WALL ( 12 calls)
PWSCF : 3.16s CPU 3.35s WALL
This run was terminated on: 8:28:53 23Apr2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=