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Program PWSCF v.6.3 starts on 6Sep2018 at 11:39:58
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
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 H.pz-rrkjus.UPF: wavefunction(s) 1S renormalized
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
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 2545 1014 252 226917 57394 7160
Max 2548 1016 254 226922 57400 7170
Sum 20369 8121 2029 1815357 459173 57327
bravais-lattice index = 6
lattice parameter (alat) = 32.0000 a.u.
unit-cell volume = 27197.4400 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 30.00
number of Kohn-Sham states= 30
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-10
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)= 32.000000 celldm(2)= 0.000000 celldm(3)= 0.830000
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 0.830000 )
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 1.204819 )
PseudoPot. # 1 for H read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-rrkjus.UPF
MD5 check sum: 81058db804e819bb3dd912c50b65976e
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pz-rrkjus.UPF
MD5 check sum: 53020fac754469c285cb7b8c67c09e81
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
H 1.00 1.00800 H ( 1.00)
C 4.00 12.01100 C ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.3326627 0.3732718 0.2952697 )
2 C tau( 2) = ( 0.4043454 0.4973890 0.2952697 )
3 C tau( 3) = ( 0.4760191 0.4560089 0.2952697 )
4 C tau( 4) = ( 0.4760166 0.3732585 0.2952697 )
5 C tau( 5) = ( 0.4043364 0.3318871 0.2952697 )
6 C tau( 6) = ( 0.3326674 0.4560225 0.2952697 )
7 H tau( 7) = ( 0.4043574 0.5617361 0.2952697 )
8 H tau( 8) = ( 0.5317432 0.4881776 0.2952697 )
9 H tau( 9) = ( 0.5317393 0.3410894 0.2952697 )
10 H tau( 10) = ( 0.4043332 0.2675452 0.2952697 )
11 H tau( 11) = ( 0.2769368 0.3411096 0.2952697 )
12 H tau( 12) = ( 0.2769507 0.4882003 0.2952697 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 907679 G-vectors FFT dimensions: ( 162, 162, 135)
Smooth grid: 229587 G-vectors FFT dimensions: ( 108, 108, 90)
Estimated max dynamical RAM per process > 174.08 MB
Estimated total dynamical RAM > 1.36 GB
Initial potential from superposition of free atoms
starting charge 29.44704, renormalised to 30.00000
negative rho (up, down): 2.473E-03 0.000E+00
Starting wfcs are 30 randomized atomic wfcs
total cpu time spent up to now is 2.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 1.024E-03 0.000E+00
total cpu time spent up to now is 3.8 secs
total energy = -74.96965692 Ry
Harris-Foulkes estimate = -76.58105270 Ry
estimated scf accuracy < 2.35745251 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.86E-03, avg # of iterations = 5.0
negative rho (up, down): 1.153E-03 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -75.28475733 Ry
Harris-Foulkes estimate = -75.42609533 Ry
estimated scf accuracy < 0.24707999 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.24E-04, avg # of iterations = 8.0
negative rho (up, down): 1.003E-03 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -75.34070239 Ry
Harris-Foulkes estimate = -75.36301962 Ry
estimated scf accuracy < 0.03651597 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-04, avg # of iterations = 9.0
negative rho (up, down): 6.980E-04 0.000E+00
total cpu time spent up to now is 7.7 secs
total energy = -75.35056346 Ry
Harris-Foulkes estimate = -75.35081163 Ry
estimated scf accuracy < 0.00125927 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.20E-06, avg # of iterations = 8.0
negative rho (up, down): 8.535E-04 0.000E+00
total cpu time spent up to now is 9.0 secs
total energy = -75.35084035 Ry
Harris-Foulkes estimate = -75.35079932 Ry
estimated scf accuracy < 0.00003152 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 8.0
negative rho (up, down): 8.934E-04 0.000E+00
total cpu time spent up to now is 10.3 secs
total energy = -75.35084941 Ry
Harris-Foulkes estimate = -75.35085049 Ry
estimated scf accuracy < 0.00000312 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 2.0
negative rho (up, down): 9.049E-04 0.000E+00
total cpu time spent up to now is 11.3 secs
total energy = -75.35084970 Ry
Harris-Foulkes estimate = -75.35084995 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-09, avg # of iterations = 2.0
negative rho (up, down): 9.054E-04 0.000E+00
total cpu time spent up to now is 12.5 secs
total energy = -75.35084982 Ry
Harris-Foulkes estimate = -75.35084985 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-10, avg # of iterations = 2.0
negative rho (up, down): 9.031E-04 0.000E+00
total cpu time spent up to now is 13.5 secs
total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 6.5E-09 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.16E-11, avg # of iterations = 2.0
negative rho (up, down): 9.028E-04 0.000E+00
total cpu time spent up to now is 14.5 secs
total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 4.6E-10 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-12, avg # of iterations = 3.0
negative rho (up, down): 9.031E-04 0.000E+00
total cpu time spent up to now is 15.6 secs
total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 1.7E-10 Ry
iteration # 12 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.78E-13, avg # of iterations = 2.0
negative rho (up, down): 9.030E-04 0.000E+00
total cpu time spent up to now is 16.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 28664 PWs) bands (ev):
-20.9520 -18.1845 -18.1829 -14.6499 -14.6488 -12.8015 -10.9895 -10.9005
-10.1220 -10.1203 -9.0677 -8.1477 -8.1474 -6.3556 -6.3541 -1.3145
-1.3131 -0.4186 0.1530 0.1530 0.2302 0.3791 0.5342 0.5462
0.7050 0.7736 0.7751 0.9238 1.0557 1.0567
highest occupied, lowest unoccupied level (ev): -6.3541 -1.3145
! total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 2.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -352.09331816 Ry
hartree contribution = 178.95146060 Ry
xc contribution = -24.64415342 Ry
ewald contribution = 122.43516114 Ry
convergence has been achieved in 12 iterations
Writing output data file C6H6.save/
init_run : 2.19s CPU 2.23s WALL ( 1 calls)
electrons : 13.74s CPU 14.11s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
potinit : 0.93s CPU 0.93s WALL ( 1 calls)
hinit0 : 0.72s CPU 0.73s WALL ( 1 calls)
Called by electrons:
c_bands : 5.92s CPU 5.92s WALL ( 12 calls)
sum_band : 3.62s CPU 3.82s WALL ( 12 calls)
v_of_rho : 0.82s CPU 0.83s WALL ( 13 calls)
newd : 1.90s CPU 2.07s WALL ( 13 calls)
mix_rho : 0.95s CPU 0.95s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 25 calls)
regterg : 5.82s CPU 5.83s WALL ( 12 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls)
addusdens : 1.97s CPU 2.16s WALL ( 12 calls)
Called by *egterg:
h_psi : 5.26s CPU 5.27s WALL ( 70 calls)
s_psi : 0.08s CPU 0.08s WALL ( 70 calls)
g_psi : 0.02s CPU 0.02s WALL ( 57 calls)
rdiaghg : 0.10s CPU 0.10s WALL ( 69 calls)
Called by h_psi:
h_psi:pot : 5.24s CPU 5.25s WALL ( 70 calls)
h_psi:calbec : 0.10s CPU 0.10s WALL ( 70 calls)
vloc_psi : 5.07s CPU 5.07s WALL ( 70 calls)
add_vuspsi : 0.08s CPU 0.08s WALL ( 70 calls)
General routines
calbec : 0.12s CPU 0.12s WALL ( 82 calls)
fft : 2.54s CPU 2.54s WALL ( 75 calls)
ffts : 0.17s CPU 0.17s WALL ( 25 calls)
fftw : 4.01s CPU 4.03s WALL ( 1342 calls)
interpolate : 0.58s CPU 0.58s WALL ( 13 calls)
Parallel routines
fft_scatt_xy : 0.78s CPU 0.78s WALL ( 1442 calls)
fft_scatt_yz : 2.19s CPU 2.20s WALL ( 1442 calls)
PWSCF : 16.23s CPU 16.66s WALL
This run was terminated on: 11:40:15 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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