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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:31:48
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
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 577 577 185 10443 10443 1863
bravais-lattice index = 1
lattice parameter (alat) = 6.7403 a.u.
unit-cell volume = 306.2169 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 6.740256 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C_h 4.00 12.00000 C ( 1.00)
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 )
6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 )
8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.33 Mb ( 1357, 16)
NL pseudopotentials 0.17 Mb ( 1357, 8)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.08 Mb ( 10443)
G-vector shells 0.00 Mb ( 156)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.33 Mb ( 1357, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16)
Arrays for rho mixing 2.40 Mb ( 19683, 8)
Initial potential from superposition of free atoms
starting charge 27.99999, renormalised to 32.00000
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.30
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 = 4.54E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -91.08181532 Ry
Harris-Foulkes estimate = -91.09617800 Ry
estimated scf accuracy < 0.14656241 Ry
iteration # 2 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.58E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -91.07556417 Ry
Harris-Foulkes estimate = -91.08297420 Ry
estimated scf accuracy < 0.06455210 Ry
iteration # 3 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -91.07918102 Ry
Harris-Foulkes estimate = -91.07920345 Ry
estimated scf accuracy < 0.00076207 Ry
iteration # 4 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.38E-06, avg # of iterations = 2.4
total cpu time spent up to now is 3.7 secs
total energy = -91.07933502 Ry
Harris-Foulkes estimate = -91.07937927 Ry
estimated scf accuracy < 0.00012681 Ry
iteration # 5 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.96E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -91.07935084 Ry
Harris-Foulkes estimate = -91.07935139 Ry
estimated scf accuracy < 0.00000299 Ry
iteration # 6 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.33E-09, avg # of iterations = 2.7
total cpu time spent up to now is 4.9 secs
total energy = -91.07935096 Ry
Harris-Foulkes estimate = -91.07935127 Ry
estimated scf accuracy < 0.00000128 Ry
iteration # 7 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.99E-09, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev):
-8.1123 0.6215 0.6218 0.6218 0.6219 0.6219 0.6219 7.0441
7.0441 7.0441 7.0442 7.0442 7.0442 13.3353 13.3353 13.3353
k = 0.0000 0.0000 0.2500 ( 1298 PWs) bands (ev):
-7.5334 -3.0369 0.9667 0.9668 0.9670 0.9670 4.8031 6.0510
6.0511 6.0511 6.0511 7.6136 7.6136 11.6220 11.6220 12.0464
k = 0.0000 0.0000-0.5000 ( 1278 PWs) bands (ev):
-5.8160 -5.8160 1.4200 1.4201 1.4203 1.4203 5.0469 5.0469
5.0469 5.0470 8.8778 8.8781 9.2428 9.2428 9.2432 9.2432
k = 0.0000 0.2500 0.2500 ( 1298 PWs) bands (ev):
-6.9586 -2.5270 -2.5270 0.4171 1.6592 4.0525 4.3755 4.3756
6.3761 6.3762 7.4158 7.4160 7.9878 9.3992 10.1123 12.6023
k = 0.0000 0.2500-0.5000 ( 1304 PWs) bands (ev):
-5.2582 -5.2582 -1.1221 -1.1220 2.9838 2.9839 4.5050 4.5051
6.8659 6.8661 7.8648 7.8650 7.8847 7.8847 10.4687 10.4690
k = 0.0000-0.5000-0.5000 ( 1308 PWs) bands (ev):
-3.6249 -3.6249 -3.6249 -3.6249 4.6816 4.6818 4.6818 4.6819
5.7681 5.7681 5.7681 5.7684 10.3326 10.3326 10.3329 10.3332
k = 0.2500 0.2500 0.2500 ( 1304 PWs) bands (ev):
-6.3890 -2.0667 -2.0666 -2.0666 2.6001 2.6001 2.6001 6.6296
6.6299 6.6299 6.7873 8.4734 8.4734 8.4735 11.6086 11.6086
k = 0.2500 0.2500-0.5000 ( 1324 PWs) bands (ev):
-4.7105 -4.7105 -1.3011 -1.3010 1.0195 1.0196 4.2687 4.2688
7.0528 7.0531 8.6642 8.6643 9.8230 9.8234 10.1602 10.1604
k = 0.2500-0.5000-0.5000 ( 1312 PWs) bands (ev):
-3.1432 -3.1432 -3.1432 -3.1432 1.8371 1.8372 1.8372 1.8373
8.7804 8.7806 8.7806 8.7809 10.4375 10.4375 10.4378 10.4381
k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev):
-2.3143 -2.3143 -2.3143 -2.3143 0.0097 0.0098 0.0098 0.0098
10.5413 10.5413 10.5413 10.5418 10.5418 10.5418 10.5421 10.5421
highest occupied level (ev): 13.3353
! total energy = -91.07935097 Ry
Harris-Foulkes estimate = -91.07935101 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = 31.91597923 Ry
hartree contribution = 7.78190310 Ry
xc contribution = -28.47990963 Ry
ewald contribution = -102.29732367 Ry
convergence has been achieved in 7 iterations
Writing output data file diamond.save
init_run : 1.10s CPU 1.11s WALL ( 1 calls)
electrons : 4.09s CPU 4.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.88s CPU 0.88s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 3.40s CPU 3.42s WALL ( 8 calls)
sum_band : 0.57s CPU 0.57s WALL ( 8 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 170 calls)
cegterg : 3.36s CPU 3.38s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.95s CPU 2.96s WALL ( 221 calls)
g_psi : 0.04s CPU 0.04s WALL ( 131 calls)
cdiaghg : 0.12s CPU 0.12s WALL ( 201 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 221 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 221 calls)
fft : 0.05s CPU 0.05s WALL ( 89 calls)
fftw : 2.93s CPU 2.94s WALL ( 8476 calls)
davcio : 0.01s CPU 0.01s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.19s CPU 0.19s WALL ( 8565 calls)
PWSCF : 5.30s CPU 5.38s WALL
This run was terminated on: 16:31:53 20Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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