scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/TDDFPT/examples/example11/reference/CH4.scf.out

362 lines
14 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.3 starts on 7Sep2018 at 11:54: 7
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-vbc.UPF: wavefunction(s) 1S 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 396 396 98 16878 16878 2106
Max 400 400 100 16882 16882 2112
Sum 3181 3181 793 135043 135043 16879
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 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)
Environ Module
==============
Plese cite
O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012)
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E+00
static permittivity = 78.50
epsilon calculation mode = electronic
Electrostatic Setup
-------------------
electrostatic problem to solve = generalized
numerical solver adopted = cg
type of auxiliary density adopted = none
type of core tool for poisson = fft
type of core tool for s(r) deriv = analytic
celldm(1)= 20.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
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 1.000000 )
PseudoPot. # 1 for H read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF
MD5 check sum: 214a6b95916d88b641f101a50f552131
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
PseudoPot. # 2 for C read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pz-vbc.UPF
MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
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
H 1.00 1.00800 H ( 1.00)
C 4.00 12.01100 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0607371 0.0607371 0.0607371 )
3 H tau( 3) = ( -0.0607371 -0.0607371 0.0607371 )
4 H tau( 4) = ( 0.0607371 -0.0607371 -0.0607371 )
5 H tau( 5) = ( -0.0607371 0.0607371 -0.0607371 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 9.13 MB
Estimated total dynamical RAM > 73.01 MB
Initial potential from superposition of free atoms
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 1.835E-02 0.000E+00
Starting wfcs are 8 randomized atomic wfcs + 12 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 5.297E-03 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -15.61276926 Ry
Harris-Foulkes estimate = -15.99353625 Ry
estimated scf accuracy < 0.55965805 Ry
electrostatic embedding = 0.00000000 Ry
correction to one-el term = 0.00000000 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.00E-03, avg # of iterations = 2.0
negative rho (up, down): 2.712E-03 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.73561989 Ry
Harris-Foulkes estimate = -15.84270587 Ry
estimated scf accuracy < 0.19843724 Ry
electrostatic embedding = 0.00000000 Ry
correction to one-el term = 0.00000000 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-03, avg # of iterations = 2.0
negative rho (up, down): 6.683E-05 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 0.4 secs
total energy = -15.77678627 Ry
Harris-Foulkes estimate = -15.77874366 Ry
estimated scf accuracy < 0.00384080 Ry
electrostatic embedding = 0.00000000 Ry
correction to one-el term = 0.00000000 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.80E-05, avg # of iterations = 6.0
negative rho (up, down): 9.057E-05 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 0.5 secs
total energy = -15.78003981 Ry
Harris-Foulkes estimate = -15.72206654 Ry
estimated scf accuracy < 0.00022852 Ry
electrostatic embedding = -0.00225790 Ry
correction to one-el term = -0.05580116 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.86E-06, avg # of iterations = 2.0
negative rho (up, down): 6.962E-07 0.000E+00
add environment contribution to local potential
total cpu time spent up to now is 0.6 secs
total energy = -15.78008207 Ry
Harris-Foulkes estimate = -15.72136231 Ry
estimated scf accuracy < 0.00003984 Ry
electrostatic embedding = -0.00259654 Ry
correction to one-el term = -0.05613935 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.98E-07, avg # of iterations = 1.0
add environment contribution to local potential
total cpu time spent up to now is 0.7 secs
total energy = -15.78008241 Ry
Harris-Foulkes estimate = -15.72329488 Ry
estimated scf accuracy < 0.00000305 Ry
electrostatic embedding = -0.00266532 Ry
correction to one-el term = -0.05412360 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.81E-08, avg # of iterations = 2.0
add environment contribution to local potential
total cpu time spent up to now is 0.8 secs
total energy = -15.78008342 Ry
Harris-Foulkes estimate = -15.72314395 Ry
estimated scf accuracy < 0.00000005 Ry
electrostatic embedding = -0.00264173 Ry
correction to one-el term = -0.05429775 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.39E-10, avg # of iterations = 2.0
add environment contribution to local potential
total cpu time spent up to now is 1.0 secs
total energy = -15.78008339 Ry
Harris-Foulkes estimate = -15.72314527 Ry
estimated scf accuracy < 2.8E-09 Ry
electrostatic embedding = -0.00264695 Ry
correction to one-el term = -0.05429117 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.45E-11, avg # of iterations = 2.0
add environment contribution to local potential
total cpu time spent up to now is 1.1 secs
total energy = -15.78008339 Ry
Harris-Foulkes estimate = -15.72314237 Ry
estimated scf accuracy < 3.4E-10 Ry
electrostatic embedding = -0.00264722 Ry
correction to one-el term = -0.05429380 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.19E-12, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
-16.6863 -9.0767 -9.0767 -9.0767 -0.4783 0.8108 0.9890 0.9890
0.9890 1.1186 1.1186 1.9002 1.9002 1.9002 2.2753 2.2753
2.2753 2.4079 2.4337 2.5340
highest occupied, lowest unoccupied level (ev): -9.0767 -0.4783
! total energy = -15.78008338 Ry
Harris-Foulkes estimate = -15.72314660 Ry
estimated scf accuracy < 4.8E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -40.17546508 Ry
hartree contribution = 20.82277481 Ry
xc contribution = -6.06623318 Ry
ewald contribution = 9.69577685 Ry
electrostatic embedding = -0.00264748 Ry
correction to one-el term = -0.05428929 Ry
convergence has been achieved in 10 iterations
Writing output data file CH4.save/
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
electrons : 0.95s CPU 0.97s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.25s CPU 0.25s WALL ( 10 calls)
sum_band : 0.05s CPU 0.05s WALL ( 10 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 21 calls)
regterg : 0.25s CPU 0.25s WALL ( 10 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.20s CPU 0.20s WALL ( 40 calls)
g_psi : 0.00s CPU 0.00s WALL ( 29 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 39 calls)
Called by h_psi:
h_psi:pot : 0.20s CPU 0.20s WALL ( 40 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 40 calls)
vloc_psi : 0.19s CPU 0.20s WALL ( 40 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 40 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 40 calls)
fft : 0.29s CPU 0.30s WALL ( 428 calls)
ffts : 0.01s CPU 0.01s WALL ( 10 calls)
fftw : 0.20s CPU 0.20s WALL ( 670 calls)
Parallel routines
fft_scatt_xy : 0.07s CPU 0.08s WALL ( 1108 calls)
fft_scatt_yz : 0.22s CPU 0.18s WALL ( 1108 calls)
Environ routines
calc_eelect : 0.00s CPU 0.00s WALL ( 20 calls)
calc_velect : 0.38s CPU 0.38s WALL ( 14 calls)
dielectric : 0.03s CPU 0.03s WALL ( 24 calls)
PWSCF : 1.08s CPU 1.12s WALL
This run was terminated on: 11:54: 8 7Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink