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Program PWSCF v.6.2 starts on 4Apr2018 at 13: 9:11
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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
MPI processes distributed on 1 nodes
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
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 49 49 18 477 477 102
Max 50 50 19 481 481 104
Sum 199 199 73 1917 1917 411
bravais-lattice index = 2
lattice parameter (alat) = 6.1000 a.u.
unit-cell volume = 56.7452 (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-13
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)= 6.100000 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/paulatto/espresso/pseudo/C.pz-vbc.UPF
MD5 check sum: fba1ee73f85cf1e2c277927d28e132d1
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C 4.00 12.00000 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) = ( 0.2500000 -0.2500000 -0.2500000 )
2 C tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
Dense grid: 1917 G-vectors FFT dimensions: ( 18, 18, 18)
Estimated max dynamical RAM per process > 0.40 MB
Estimated total dynamical RAM > 1.59 MB
Initial potential from superposition of free atoms
starting charge 7.99994, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 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
total cpu time spent up to now is 0.1 secs
total energy = -22.55006813 Ry
Harris-Foulkes estimate = -22.67182857 Ry
estimated scf accuracy < 0.22234976 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.78E-03, avg # of iterations = 1.9
total cpu time spent up to now is 0.1 secs
total energy = -22.56832257 Ry
Harris-Foulkes estimate = -22.56950600 Ry
estimated scf accuracy < 0.00321110 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-05, avg # of iterations = 2.1
total cpu time spent up to now is 0.1 secs
total energy = -22.56910458 Ry
Harris-Foulkes estimate = -22.56911989 Ry
estimated scf accuracy < 0.00007816 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.77E-07, avg # of iterations = 2.2
total cpu time spent up to now is 0.1 secs
total energy = -22.56911888 Ry
Harris-Foulkes estimate = -22.56912375 Ry
estimated scf accuracy < 0.00000518 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.48E-08, avg # of iterations = 2.1
total cpu time spent up to now is 0.1 secs
total energy = -22.56912003 Ry
Harris-Foulkes estimate = -22.56912004 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.94E-10, avg # of iterations = 2.9
total cpu time spent up to now is 0.1 secs
total energy = -22.56912005 Ry
Harris-Foulkes estimate = -22.56912005 Ry
estimated scf accuracy < 8.1E-10 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-11, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
total energy = -22.56912005 Ry
Harris-Foulkes estimate = -22.56912005 Ry
estimated scf accuracy < 1.3E-11 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-13, avg # of iterations = 2.2
total cpu time spent up to now is 0.1 secs
total energy = -22.56912005 Ry
Harris-Foulkes estimate = -22.56912005 Ry
estimated scf accuracy < 1.4E-12 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -22.56912005 Ry
Harris-Foulkes estimate = -22.56912005 Ry
estimated scf accuracy < 1.2E-13 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
-6.4235 19.4319 19.4319 19.4319
k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
-4.3640 11.1960 17.1242 17.1242
k = 0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
1.3554 2.0926 15.8360 15.8360
k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
-3.6676 13.8902 13.8902 14.6044
k = 0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
1.0116 6.1173 10.9479 12.9424
k = 0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
-0.9841 8.9954 9.4815 15.4324
k = 0.0000-1.0000 0.0000 ( 230 PWs) bands (ev):
4.2703 4.2704 11.0667 11.0667
k =-0.5000-1.0000 0.0000 ( 252 PWs) bands (ev):
5.7308 5.7308 7.9623 7.9623
highest occupied level (ev): 19.4319
! total energy = -22.56912005 Ry
Harris-Foulkes estimate = -22.56912005 Ry
estimated scf accuracy < 5.4E-15 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.69320241 Ry
hartree contribution = 1.58588477 Ry
xc contribution = -7.58959449 Ry
ewald contribution = -28.25861274 Ry
convergence has been achieved in 10 iterations
Writing output data file di.save
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.08s CPU 0.11s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.07s CPU 0.09s WALL ( 10 calls)
sum_band : 0.01s CPU 0.01s WALL ( 10 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 168 calls)
cegterg : 0.07s CPU 0.09s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.06s CPU 0.07s WALL ( 249 calls)
g_psi : 0.00s CPU 0.00s WALL ( 161 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 241 calls)
Called by h_psi:
h_psi:pot : 0.06s CPU 0.07s WALL ( 249 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 249 calls)
vloc_psi : 0.05s CPU 0.07s WALL ( 249 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 249 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 249 calls)
fft : 0.00s CPU 0.00s WALL ( 33 calls)
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
fftw : 0.06s CPU 0.07s WALL ( 2142 calls)
Parallel routines
fft_scatt_xy : 0.01s CPU 0.01s WALL ( 2185 calls)
fft_scatt_yz : 0.02s CPU 0.02s WALL ( 2185 calls)
PWSCF : 0.14s CPU 0.18s WALL
This run was terminated on: 13: 9:11 4Apr2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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