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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:16
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
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 40 15 1683 362 82
Max 119 41 16 1684 366 83
Sum 475 163 61 6735 1459 331
bravais-lattice index = 2
lattice parameter (alat) = 6.7400 a.u.
unit-cell volume = 76.5455 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
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)
Noncollinear calculation without spin-orbit
celldm(1)= 6.740000 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-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 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)
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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750
k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250
k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750
k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750
k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750
k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750
k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500
k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500
k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750
k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250
k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 3.51Mb
Estimated total allocated dynamical RAM > 14.02Mb
Generating pointlists ...
new r_m : 0.1786 (alat units) 1.2039 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 7.99992, renormalised to 8.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 1.870572
magnetization : 0.000000 0.000000 0.000000
magnetization/charge: 0.000000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : 0.2500 0.2500 0.2500
charge : 1.872300
magnetization : 0.000000 0.000000 0.000000
magnetization/charge: 0.000000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
==============================================================================
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 7.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -22.84004924 Ry
Harris-Foulkes estimate = -22.90701459 Ry
estimated scf accuracy < 0.12568323 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-03, avg # of iterations = 1.9
total cpu time spent up to now is 0.5 secs
total energy = -22.85131507 Ry
Harris-Foulkes estimate = -22.85209427 Ry
estimated scf accuracy < 0.00235639 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.95E-05, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -22.85265219 Ry
Harris-Foulkes estimate = -22.85267629 Ry
estimated scf accuracy < 0.00007747 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.68E-07, avg # of iterations = 2.9
total cpu time spent up to now is 0.7 secs
total energy = -22.85267864 Ry
Harris-Foulkes estimate = -22.85268075 Ry
estimated scf accuracy < 0.00000526 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.57E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.9 secs
total energy = -22.85267985 Ry
Harris-Foulkes estimate = -22.85267990 Ry
estimated scf accuracy < 0.00000011 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 3.8
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 2.015361
magnetization : 0.000000 0.000000 -0.000000
magnetization/charge: 0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : 0.2500 0.2500 0.2500
charge : 2.017746
magnetization : 0.000000 0.000000 -0.000000
magnetization/charge: 0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000
==============================================================================
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.7827 -7.7827 10.6912 10.6912 12.4236 12.4236 12.4236 12.4236
k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev):
-5.5206 -5.5206 5.3915 5.3915 8.7413 8.7413 11.2473 11.2473
k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev):
-2.4639 -2.4639 0.5847 0.5847 8.9664 8.9664 9.5633 9.5633
k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev):
-6.6422 -6.6422 8.0492 8.0492 10.2076 10.2076 11.0839 11.0839
k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev):
-4.4058 -4.4058 5.6716 5.6716 7.8969 7.8969 8.2341 8.2341
k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev):
-0.4375 -0.4375 2.0554 2.0554 4.6831 4.6831 6.7284 6.7284
k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev):
-3.3480 -3.3480 3.3283 3.3283 6.8465 6.8465 9.0100 9.0100
k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev):
-1.2048 -1.2048 2.5837 2.5837 5.7348 5.7348 7.1641 7.1641
k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev):
-4.4319 -4.4319 2.4871 2.4871 10.5598 10.5598 10.5598 10.5598
k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev):
-1.4666 -1.4666 1.5720 1.5720 5.3845 5.3845 8.8837 8.8837
k = 0.1250-0.1250-0.1250 ( 172 PWs) bands (ev):
-7.7827 -7.7827 10.6912 10.6912 12.4236 12.4236 12.4236 12.4236
k = 0.3750-0.3750 0.1250 ( 181 PWs) bands (ev):
-5.5206 -5.5206 5.3915 5.3915 8.7413 8.7413 11.2473 11.2473
k =-0.3750 0.3750-0.6250 ( 180 PWs) bands (ev):
-2.4639 -2.4639 0.5847 0.5847 8.9664 8.9664 9.5633 9.5633
k =-0.1250 0.1250-0.3750 ( 177 PWs) bands (ev):
-6.6422 -6.6422 8.0492 8.0492 10.2076 10.2076 11.0839 11.0839
k = 0.1250-0.6250-0.1250 ( 184 PWs) bands (ev):
-4.4058 -4.4058 5.6716 5.6716 7.8969 7.8969 8.2341 8.2341
k =-0.6250 0.1250-0.8750 ( 186 PWs) bands (ev):
-0.4375 -0.4375 2.0554 2.0554 4.6831 4.6831 6.7284 6.7284
k =-0.3750-0.1250-0.6250 ( 183 PWs) bands (ev):
-3.3480 -3.3480 3.3283 3.3283 6.8465 6.8465 9.0100 9.0100
k = 0.1250 0.8750-0.1250 ( 186 PWs) bands (ev):
-1.2048 -1.2048 2.5837 2.5837 5.7348 5.7348 7.1641 7.1641
k = 0.3750-0.3750-0.3750 ( 177 PWs) bands (ev):
-4.4319 -4.4319 2.4871 2.4871 10.5598 10.5598 10.5598 10.5598
k =-0.3750 0.3750-1.1250 ( 181 PWs) bands (ev):
-1.4666 -1.4666 1.5720 1.5720 5.3845 5.3845 8.8837 8.8837
highest occupied level (ev): 12.4236
! total energy = -22.85267993 Ry
Harris-Foulkes estimate = -22.85267993 Ry
estimated scf accuracy < 3.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.88011919 Ry
hartree contribution = 1.91299837 Ry
xc contribution = -7.07049520 Ry
ewald contribution = -25.57530229 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Writing output data file carbon.save
init_run : 0.16s CPU 0.24s WALL ( 1 calls)
electrons : 0.60s CPU 0.68s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.06s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.50s WALL ( 6 calls)
sum_band : 0.10s CPU 0.11s WALL ( 6 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls)
newd : 0.03s CPU 0.03s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 260 calls)
cegterg : 0.43s CPU 0.48s WALL ( 120 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls)
addusdens : 0.04s CPU 0.04s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.24s CPU 0.33s WALL ( 463 calls)
s_psi : 0.01s CPU 0.02s WALL ( 463 calls)
g_psi : 0.01s CPU 0.00s WALL ( 323 calls)
cdiaghg : 0.11s CPU 0.08s WALL ( 443 calls)
Called by h_psi:
h_psi:pot : 0.24s CPU 0.33s WALL ( 463 calls)
h_psi:calbec : 0.01s CPU 0.03s WALL ( 463 calls)
vloc_psi : 0.20s CPU 0.28s WALL ( 463 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 463 calls)
General routines
calbec : 0.01s CPU 0.03s WALL ( 583 calls)
fft : 0.03s CPU 0.04s WALL ( 208 calls)
ffts : 0.00s CPU 0.00s WALL ( 52 calls)
fftw : 0.16s CPU 0.23s WALL ( 15268 calls)
interpolate : 0.02s CPU 0.01s WALL ( 52 calls)
davcio : 0.00s CPU 0.00s WALL ( 20 calls)
Parallel routines
fft_scatter : 0.09s CPU 0.13s WALL ( 15528 calls)
PWSCF : 0.92s CPU 1.09s WALL
This run was terminated on: 16:28:17 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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