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/PHonon/examples/example12/reference/sih4-gga.scf.out

276 lines
10 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.2 starts on 23Jan2018 at 10:43:21
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
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 78 78 20 927 927 113
Max 79 79 22 932 932 116
Sum 313 313 85 3719 3719 459
Title:
Test Silane SiH4 gamma only
bravais-lattice index = 2
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 432.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 16.0000 Ry
charge density cutoff = 64.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 12.000000 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) = ( -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 Si read from file:
/home/giannozz/q-e/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for H read from file:
/home/giannozz/q-e/pseudo/H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
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:
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
H 1.00 1.00800 H ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.1285307 0.1285307 0.1285307 )
3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 )
4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 )
5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 1860 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 0.70 MB
Estimated total dynamical RAM > 2.79 MB
Initial potential from superposition of free atoms
starting charge 7.99940, 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= 16.00 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 = -12.09738894 Ry
Harris-Foulkes estimate = -12.25877655 Ry
estimated scf accuracy < 0.42607115 Ry
iteration # 2 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.33E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -12.12679338 Ry
Harris-Foulkes estimate = -12.13188101 Ry
estimated scf accuracy < 0.01752594 Ry
iteration # 3 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -12.12757544 Ry
Harris-Foulkes estimate = -12.12757863 Ry
estimated scf accuracy < 0.00046667 Ry
iteration # 4 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.83E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -12.12765977 Ry
Harris-Foulkes estimate = -12.12768624 Ry
estimated scf accuracy < 0.00006914 Ry
iteration # 5 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -12.12764838 Ry
Harris-Foulkes estimate = -12.12771011 Ry
estimated scf accuracy < 0.00012188 Ry
iteration # 6 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -12.12766733 Ry
Harris-Foulkes estimate = -12.12766736 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 7 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.57E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -12.12766749 Ry
Harris-Foulkes estimate = -12.12766752 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 8 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev):
-9.5591 -2.6823 -2.6823 -2.6823
highest occupied level (ev): -2.6823
! total energy = -12.12766749 Ry
Harris-Foulkes estimate = -12.12766749 Ry
estimated scf accuracy < 8.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.12997631 Ry
hartree contribution = 3.78242638 Ry
xc contribution = -5.43799158 Ry
ewald contribution = -7.34212599 Ry
convergence has been achieved in 8 iterations
Writing output data file sih4.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.06s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 8 calls)
sum_band : 0.00s CPU 0.00s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
regterg : 0.01s CPU 0.01s WALL ( 8 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 24 calls)
g_psi : 0.00s CPU 0.00s WALL ( 15 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
Called by h_psi:
h_psi:pot : 0.01s CPU 0.01s WALL ( 24 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 24 calls)
vloc_psi : 0.01s CPU 0.01s WALL ( 24 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 24 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 24 calls)
fft : 0.01s CPU 0.01s WALL ( 90 calls)
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
fftw : 0.01s CPU 0.01s WALL ( 114 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.00s WALL ( 212 calls)
fft_scatt_yz : 0.00s CPU 0.01s WALL ( 212 calls)
PWSCF : 0.12s CPU 0.14s WALL
This run was terminated on: 10:43:21 23Jan2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink