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Program PWSCF v.6.3 starts on 5Sep2018 at 15:51:56
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= 15
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 > 173.25 MB
Estimated total dynamical RAM > 1.35 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 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 9.750E-04 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -74.98463880 Ry
Harris-Foulkes estimate = -76.57593849 Ry
estimated scf accuracy < 2.33168479 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.77E-03, avg # of iterations = 2.0
negative rho (up, down): 8.630E-04 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -75.31297977 Ry
Harris-Foulkes estimate = -75.41360074 Ry
estimated scf accuracy < 0.18138035 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.05E-04, avg # of iterations = 2.0
negative rho (up, down): 7.286E-04 0.000E+00
total cpu time spent up to now is 6.0 secs
total energy = -75.34600144 Ry
Harris-Foulkes estimate = -75.35614777 Ry
estimated scf accuracy < 0.01692775 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.64E-05, avg # of iterations = 2.0
negative rho (up, down): 7.046E-04 0.000E+00
total cpu time spent up to now is 7.1 secs
total energy = -75.35068679 Ry
Harris-Foulkes estimate = -75.35065784 Ry
estimated scf accuracy < 0.00046319 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-06, avg # of iterations = 3.0
negative rho (up, down): 8.272E-04 0.000E+00
total cpu time spent up to now is 8.4 secs
total energy = -75.35083488 Ry
Harris-Foulkes estimate = -75.35083240 Ry
estimated scf accuracy < 0.00005074 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-07, avg # of iterations = 3.0
negative rho (up, down): 9.262E-04 0.000E+00
total cpu time spent up to now is 9.6 secs
total energy = -75.35084814 Ry
Harris-Foulkes estimate = -75.35085089 Ry
estimated scf accuracy < 0.00000542 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 3.0
negative rho (up, down): 9.074E-04 0.000E+00
total cpu time spent up to now is 10.8 secs
total energy = -75.35084976 Ry
Harris-Foulkes estimate = -75.35085010 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 2.0
negative rho (up, down): 9.029E-04 0.000E+00
total cpu time spent up to now is 12.0 secs
total energy = -75.35084982 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.85E-11, avg # of iterations = 3.0
negative rho (up, down): 9.028E-04 0.000E+00
total cpu time spent up to now is 13.2 secs
total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 2.9E-09 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.78E-12, avg # of iterations = 2.0
negative rho (up, down): 9.029E-04 0.000E+00
total cpu time spent up to now is 14.3 secs
total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 6.0E-10 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.99E-12, avg # of iterations = 3.0
negative rho (up, down): 9.030E-04 0.000E+00
total cpu time spent up to now is 15.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 28664 PWs) bands (ev):
-20.9521 -18.1846 -18.1829 -14.6499 -14.6488 -12.8015 -10.9895 -10.9005
-10.1220 -10.1203 -9.0677 -8.1477 -8.1475 -6.3556 -6.3541
highest occupied level (ev): -6.3541
! total energy = -75.35084984 Ry
Harris-Foulkes estimate = -75.35084984 Ry
estimated scf accuracy < 5.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -352.09338260 Ry
hartree contribution = 178.95153120 Ry
xc contribution = -24.64415958 Ry
ewald contribution = 122.43516114 Ry
convergence has been achieved in 11 iterations
Writing output data file C6H6.save/
init_run : 2.11s CPU 2.29s WALL ( 1 calls)
electrons : 8.66s CPU 12.91s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
potinit : 0.87s CPU 0.88s WALL ( 1 calls)
hinit0 : 0.73s CPU 0.74s WALL ( 1 calls)
Called by electrons:
c_bands : 2.42s CPU 2.52s WALL ( 11 calls)
sum_band : 2.62s CPU 4.65s WALL ( 11 calls)
v_of_rho : 0.72s CPU 0.88s WALL ( 12 calls)
newd : 1.58s CPU 3.62s WALL ( 12 calls)
mix_rho : 0.85s CPU 0.87s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 23 calls)
regterg : 2.35s CPU 2.44s WALL ( 11 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 11 calls)
addusdens : 1.43s CPU 3.36s WALL ( 11 calls)
Called by *egterg:
h_psi : 2.30s CPU 2.31s WALL ( 40 calls)
s_psi : 0.05s CPU 0.04s WALL ( 40 calls)
g_psi : 0.00s CPU 0.01s WALL ( 28 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 39 calls)
Called by h_psi:
h_psi:pot : 2.30s CPU 2.30s WALL ( 40 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 40 calls)
vloc_psi : 2.20s CPU 2.21s WALL ( 40 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 40 calls)
General routines
calbec : 0.07s CPU 0.06s WALL ( 51 calls)
fft : 2.40s CPU 2.67s WALL ( 69 calls)
ffts : 0.15s CPU 0.15s WALL ( 23 calls)
fftw : 1.71s CPU 1.72s WALL ( 628 calls)
interpolate : 0.53s CPU 0.54s WALL ( 12 calls)
Parallel routines
fft_scatt_xy : 0.49s CPU 0.52s WALL ( 720 calls)
fft_scatt_yz : 1.51s CPU 1.53s WALL ( 720 calls)
PWSCF : 11.04s CPU 15.52s WALL
This run was terminated on: 15:52:12 5Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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