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Program PWSCF v.6.3 starts on 5Sep2018 at 15:40:19
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 894 894 222 56982 56982 7128
Max 895 895 224 56986 56986 7136
Sum 7153 7153 1789 455863 455863 57051
bravais-lattice index = 1
lattice parameter (alat) = 30.0000 a.u.
unit-cell volume = 27000.0000 (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 = 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)
celldm(1)= 30.000000 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) = ( 0.0404914 0.0404914 0.0404914 )
3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 )
4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 )
5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 227932 G-vectors FFT dimensions: ( 96, 96, 96)
Estimated max dynamical RAM per process > 22.40 MB
Estimated total dynamical RAM > 179.20 MB
Initial potential from superposition of free atoms
starting charge 7.99987, renormalised to 8.00000
negative rho (up, down): 3.930E-02 0.000E+00
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.153E-02 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.61208726 Ry
Harris-Foulkes estimate = -15.99153835 Ry
estimated scf accuracy < 0.55798430 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.97E-03, avg # of iterations = 2.0
negative rho (up, down): 6.108E-03 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -15.73665687 Ry
Harris-Foulkes estimate = -15.83993928 Ry
estimated scf accuracy < 0.18901467 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.36E-03, avg # of iterations = 2.0
negative rho (up, down): 1.967E-04 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -15.77581639 Ry
Harris-Foulkes estimate = -15.77833297 Ry
estimated scf accuracy < 0.00499723 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.25E-05, avg # of iterations = 2.0
negative rho (up, down): 3.178E-04 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -15.77711045 Ry
Harris-Foulkes estimate = -15.77736567 Ry
estimated scf accuracy < 0.00055739 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.97E-06, avg # of iterations = 1.0
negative rho (up, down): 1.266E-05 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -15.77714179 Ry
Harris-Foulkes estimate = -15.77714843 Ry
estimated scf accuracy < 0.00001386 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-07, avg # of iterations = 3.0
negative rho (up, down): 8.490E-08 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -15.77714615 Ry
Harris-Foulkes estimate = -15.77714978 Ry
estimated scf accuracy < 0.00000918 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.0
negative rho (up, down): 1.054E-08 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -15.77714674 Ry
Harris-Foulkes estimate = -15.77714700 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714688 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.56E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714688 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 3.6E-09 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 4.0E-10 Ry
iteration # 12 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.01E-12, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev):
-16.9088 -9.3076 -9.3076 -9.3076
highest occupied level (ev): -9.3076
! total energy = -15.77714687 Ry
Harris-Foulkes estimate = -15.77714687 Ry
estimated scf accuracy < 6.0E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -46.10024628 Ry
hartree contribution = 23.71656540 Ry
xc contribution = -6.06421437 Ry
ewald contribution = 12.67074838 Ry
convergence has been achieved in 12 iterations
Writing output data file CH4.save/
init_run : 0.14s CPU 0.14s WALL ( 1 calls)
electrons : 0.84s CPU 0.86s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s 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 : 0.33s CPU 0.33s WALL ( 12 calls)
sum_band : 0.19s CPU 0.19s WALL ( 12 calls)
v_of_rho : 0.15s CPU 0.15s WALL ( 13 calls)
mix_rho : 0.15s CPU 0.16s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 25 calls)
regterg : 0.33s CPU 0.32s WALL ( 12 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.32s CPU 0.32s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
Called by h_psi:
h_psi:pot : 0.32s CPU 0.32s WALL ( 35 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
vloc_psi : 0.31s CPU 0.31s WALL ( 35 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
fft : 0.17s CPU 0.17s WALL ( 38 calls)
ffts : 0.06s CPU 0.06s WALL ( 12 calls)
fftw : 0.28s CPU 0.29s WALL ( 168 calls)
Parallel routines
fft_scatt_xy : 0.09s CPU 0.09s WALL ( 218 calls)
fft_scatt_yz : 0.14s CPU 0.14s WALL ( 218 calls)
PWSCF : 1.03s CPU 1.06s WALL
This run was terminated on: 15:40:20 5Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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