Program PWSCF v.5.0.2 (svn rev. 9392) starts on 28Aug2014 at 18:40:20
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.php
Parallel version (MPI), running on 1 processors
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...
Reading input from standard input
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 859 859 253 16889 16889 2637
bravais-lattice index = 2
lattice parameter (alat) = 10.2612 a.u.
unit-cell volume = 270.1072 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 10.261213 celldm(2)= 1.000000 celldm(3)= 1.000000
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:
/home/tommasofrancese/upf_files/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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 28.08550 Si( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2500000 0.5000000 0.2500000 )
3 Si tau( 3) = ( -0.2500000 0.2500000 0.5000000 )
4 Si tau( 4) = ( -0.5000000 0.2500000 0.2500000 )
5 Si tau( 5) = ( -0.7500000 0.5000000 0.5000000 )
6 Si tau( 6) = ( -0.2500000 0.2500000 0.2500000 )
7 Si tau( 7) = ( -0.5000000 0.7500000 0.5000000 )
8 Si tau( 8) = ( -0.5000000 0.5000000 0.7500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.5000000
k( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 1.5000000
Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.52 Mb ( 2120, 16)
NL pseudopotentials 1.04 Mb ( 2120, 32)
Each V/rho on FFT grid 0.71 Mb ( 46656)
Each G-vector array 0.13 Mb ( 16889)
G-vector shells 0.00 Mb ( 215)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.07 Mb ( 2120, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each matrix 0.01 Mb ( 32, 16)
Arrays for rho mixing 5.70 Mb ( 46656, 8)
Initial potential from superposition of free atoms
starting charge 31.99603, renormalised to 32.00000
Starting wfc are 32 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 13.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 1.1 secs
total energy = -44.28200097 Ry
Harris-Foulkes estimate = -49.60779676 Ry
estimated scf accuracy < 7.06878388 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -46.51782443 Ry
Harris-Foulkes estimate = -48.06112146 Ry
estimated scf accuracy < 2.68782406 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.40E-03, avg # of iterations = 2.5
total cpu time spent up to now is 2.0 secs
total energy = -47.09052323 Ry
Harris-Foulkes estimate = -47.09234088 Ry
estimated scf accuracy < 0.01264830 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.95E-05, avg # of iterations = 7.5
total cpu time spent up to now is 2.6 secs
total energy = -47.09991200 Ry
Harris-Foulkes estimate = -47.10314440 Ry
estimated scf accuracy < 0.01516736 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.95E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -47.09754031 Ry
Harris-Foulkes estimate = -47.10017986 Ry
estimated scf accuracy < 0.00794607 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-05, avg # of iterations = 1.5
total cpu time spent up to now is 3.3 secs
total energy = -47.09714215 Ry
Harris-Foulkes estimate = -47.09791404 Ry
estimated scf accuracy < 0.00179925 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.62E-06, avg # of iterations = 2.5
total cpu time spent up to now is 3.7 secs
total energy = -47.09733003 Ry
Harris-Foulkes estimate = -47.09735525 Ry
estimated scf accuracy < 0.00006388 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-07, avg # of iterations = 4.5
total cpu time spent up to now is 4.1 secs
total energy = -47.09733744 Ry
Harris-Foulkes estimate = -47.09734107 Ry
estimated scf accuracy < 0.00000574 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 3.0
total cpu time spent up to now is 4.6 secs
total energy = -47.09733954 Ry
Harris-Foulkes estimate = -47.09734029 Ry
estimated scf accuracy < 0.00000159 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.98E-09, avg # of iterations = 2.5
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.5000-0.5000-0.5000 ( 2120 PWs) bands (ev):
5.0525 11.0880 12.5854 12.6485 12.6485 17.2085 17.2562 17.2562
23.3872 23.4458 23.4458 26.2337 26.2714 26.2714 29.5876 33.4245
k =-0.5000-0.5000-0.5000 ( 2120 PWs) bands (ev):
6.8451 6.8682 12.2984 12.3364 17.1326 17.1327 18.9614 19.0186
20.8225 20.8504 24.8674 24.8948 25.9541 25.9642 27.4893 27.5027
! total energy = -47.09733974 Ry
Harris-Foulkes estimate = -47.09733977 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 64.88636116 Ry
hartree contribution = 8.97324676 Ry
xc contribution = -28.37174980 Ry
ewald contribution = -92.58519786 Ry
convergence has been achieved in 10 iterations
Writing output data file si.save
init_run : 0.38s CPU 0.35s WALL ( 1 calls)
electrons : 5.45s CPU 4.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.27s CPU 0.23s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 4.69s CPU 3.86s WALL ( 10 calls)
sum_band : 0.54s CPU 0.55s WALL ( 10 calls)
v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.09s WALL ( 42 calls)
cegterg : 4.60s CPU 3.75s WALL ( 20 calls)
Called by *egterg:
h_psi : 3.34s CPU 2.99s WALL ( 88 calls)
g_psi : 0.02s CPU 0.03s WALL ( 66 calls)
cdiaghg : 0.13s CPU 0.15s WALL ( 86 calls)
Called by h_psi:
add_vuspsi : 0.34s CPU 0.19s WALL ( 88 calls)
General routines
calbec : 0.39s CPU 0.19s WALL ( 88 calls)
fft : 0.08s CPU 0.07s WALL ( 43 calls)
fftw : 2.69s CPU 2.69s WALL ( 2320 calls)
davcio : 0.02s CPU 0.03s WALL ( 62 calls)
Parallel routines
fft_scatter : 0.14s CPU 0.16s WALL ( 2363 calls)
PWSCF : 5.90s CPU 5.09s WALL
This run was terminated on: 18:40:25 28Aug2014
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JOB DONE.
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