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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:27
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
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
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 115 40 15 1641 351 82
Max 117 41 16 1642 354 83
Sum 463 163 61 6567 1411 331
bravais-lattice index = 2
lattice parameter (alat) = 6.6800 a.u.
unit-cell volume = 74.5194 (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 = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.680000 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 C read from file:
/home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF
MD5 check sum: 414e6e825ae75add557e798061b49a04
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1073 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
C 4.00 12.01070 C( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.28Mb
Estimated total allocated dynamical RAM > 5.12Mb
Check: negative/imaginary core charge= -0.000005 0.000000
Initial potential from superposition of free atoms
starting charge 7.99993, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 0.7 secs
total energy = -35.58335462 Ry
Harris-Foulkes estimate = -35.65464436 Ry
estimated scf accuracy < 0.12947400 Ry
iteration # 2 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.62E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -35.59542172 Ry
Harris-Foulkes estimate = -35.59631405 Ry
estimated scf accuracy < 0.00216678 Ry
iteration # 3 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.71E-05, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -35.59652378 Ry
Harris-Foulkes estimate = -35.59654753 Ry
estimated scf accuracy < 0.00006008 Ry
iteration # 4 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.51E-07, avg # of iterations = 2.8
total cpu time spent up to now is 0.8 secs
total energy = -35.59654448 Ry
Harris-Foulkes estimate = -35.59654665 Ry
estimated scf accuracy < 0.00000453 Ry
iteration # 5 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.66E-08, avg # of iterations = 2.4
total cpu time spent up to now is 0.9 secs
total energy = -35.59654571 Ry
Harris-Foulkes estimate = -35.59654579 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-09, avg # of iterations = 3.3
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.6539 11.2129 13.0025 13.0025
k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev):
-5.3444 5.7927 9.2181 11.8187
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
-2.1993 0.8511 9.4649 10.0573
k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev):
-6.4898 8.5249 10.7066 11.6519
k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev):
-4.2072 6.0837 8.3416 8.6813
k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev):
-0.1270 2.3913 5.0209 7.1186
k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev):
-3.1175 3.6700 7.2809 9.4824
k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev):
-0.9282 2.9485 6.1001 7.5710
k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev):
-4.2309 2.7970 11.0867 11.0867
k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev):
-1.1768 1.8656 5.7620 9.3467
highest occupied level (ev): 13.0025
! total energy = -35.59654579 Ry
Harris-Foulkes estimate = -35.59654579 Ry
estimated scf accuracy < 5.3E-10 Ry
total all-electron energy = -151.155542 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.80213847 Ry
hartree contribution = 1.88302752 Ry
xc contribution = -8.41612586 Ry
ewald contribution = -25.80502057 Ry
one-center paw contrib. = -12.06056535 Ry
convergence has been achieved in 6 iterations
Writing output data file carbon.save
init_run : 0.14s CPU 0.28s WALL ( 1 calls)
electrons : 0.20s CPU 0.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.08s CPU 0.10s WALL ( 6 calls)
sum_band : 0.04s CPU 0.06s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls)
newd : 0.02s CPU 0.03s WALL ( 7 calls)
PAW_pot : 0.06s CPU 0.10s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 130 calls)
cegterg : 0.07s CPU 0.09s WALL ( 60 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls)
addusdens : 0.00s CPU 0.03s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.07s WALL ( 226 calls)
s_psi : 0.01s CPU 0.00s WALL ( 226 calls)
g_psi : 0.00s CPU 0.00s WALL ( 156 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 216 calls)
Called by h_psi:
h_psi:pot : 0.03s CPU 0.07s WALL ( 226 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 226 calls)
vloc_psi : 0.03s CPU 0.06s WALL ( 226 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 226 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 286 calls)
fft : 0.01s CPU 0.04s WALL ( 59 calls)
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
fftw : 0.02s CPU 0.07s WALL ( 1902 calls)
interpolate : 0.00s CPU 0.00s WALL ( 13 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.09s WALL ( 1974 calls)
PWSCF : 0.63s CPU 1.02s WALL
This run was terminated on: 13:43:28 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
