mirror of https://gitlab.com/QEF/q-e.git
226 lines
8.4 KiB
Plaintext
226 lines
8.4 KiB
Plaintext
|
|
Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:49
|
|
|
|
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
|
|
Reading input from lattice-ibrav1-kauto.in
|
|
|
|
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
|
|
|
|
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 198 198 55 4218 4218 629
|
|
Max 199 199 56 4221 4221 630
|
|
Sum 793 793 221 16879 16879 2517
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 10.0000 a.u.
|
|
unit-cell volume = 1000.0000 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 2.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
convergence threshold = 1.0E-08
|
|
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)= 10.000000 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:
|
|
/home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF
|
|
MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5
|
|
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
|
|
H 1.00 1.00080 H ( 1.00)
|
|
|
|
16 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
|
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
|
|
|
|
Dense grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32)
|
|
|
|
Estimated max dynamical RAM per process > 2.62 MB
|
|
|
|
Estimated total dynamical RAM > 10.47 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 1.99995, renormalised to 2.00000
|
|
|
|
negative rho (up, down): 2.882E-04 0.000E+00
|
|
Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 7.527E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -2.22041199 Ry
|
|
Harris-Foulkes estimate = -2.29054432 Ry
|
|
estimated scf accuracy < 0.13316203 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.66E-03, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 5.164E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -2.23144156 Ry
|
|
Harris-Foulkes estimate = -2.23187328 Ry
|
|
estimated scf accuracy < 0.00096014 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.80E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.750E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -2.23164575 Ry
|
|
Harris-Foulkes estimate = -2.23164376 Ry
|
|
estimated scf accuracy < 0.00000874 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.37E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -2.23164632 Ry
|
|
Harris-Foulkes estimate = -2.23164645 Ry
|
|
estimated scf accuracy < 0.00000040 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 2118 PWs) bands (ev):
|
|
|
|
-10.1323 0.2023 1.4179 1.9970
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.1323 0.2023
|
|
|
|
! total energy = -2.23164636 Ry
|
|
Harris-Foulkes estimate = -2.23164636 Ry
|
|
estimated scf accuracy < 8.0E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2.83034121 Ry
|
|
hartree contribution = 1.52850162 Ry
|
|
xc contribution = -1.31434329 Ry
|
|
ewald contribution = 0.38453652 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Writing output data file pwscf.save/
|
|
|
|
init_run : 0.17s CPU 0.34s WALL ( 1 calls)
|
|
electrons : 0.06s CPU 0.12s 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)
|
|
hinit0 : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.02s CPU 0.06s WALL ( 5 calls)
|
|
sum_band : 0.01s CPU 0.02s WALL ( 5 calls)
|
|
v_of_rho : 0.01s CPU 0.02s WALL ( 6 calls)
|
|
mix_rho : 0.01s CPU 0.02s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
cegterg : 0.02s CPU 0.05s WALL ( 5 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.01s CPU 0.04s WALL ( 20 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
cdiaghg : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.01s CPU 0.04s WALL ( 20 calls)
|
|
vloc_psi : 0.01s CPU 0.04s WALL ( 20 calls)
|
|
|
|
General routines
|
|
fft : 0.00s CPU 0.01s WALL ( 17 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
fftw : 0.01s CPU 0.05s WALL ( 150 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.00s CPU 0.00s WALL ( 172 calls)
|
|
fft_scatt_yz : 0.00s CPU 0.05s WALL ( 172 calls)
|
|
|
|
PWSCF : 0.25s CPU 0.52s WALL
|
|
|
|
|
|
This run was terminated on: 9:19:50 19Jan2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|