mirror of https://gitlab.com/QEF/q-e.git
254 lines
9.5 KiB
Plaintext
254 lines
9.5 KiB
Plaintext
|
|
Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:39:55
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
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 scf-dos-1.in
|
|
Warning: card &CELL ignored
|
|
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
|
|
Warning: card PRESS = 0.00 , ignored
|
|
Warning: card WMASS = 0.00700000 ignored
|
|
Warning: card / ignored
|
|
|
|
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
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
one sub-group per band group will be used
|
|
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 86 86 20 1039 1039 130
|
|
Max 89 89 22 1040 1040 134
|
|
Sum 349 349 85 4159 4159 531
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 14
|
|
lattice parameter (alat) = 7.0103 a.u.
|
|
unit-cell volume = 245.3705 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
scf convergence threshold = 1.0E-07
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PZ NOGX NOGC
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
|
|
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( 0.495175 0.868793 0.000000 )
|
|
a(3) = ( 0.495175 0.287729 0.819765 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 -0.569957 -0.403996 )
|
|
b(2) = ( 0.000000 1.151022 -0.403996 )
|
|
b(3) = ( 0.000000 0.000000 1.219862 )
|
|
|
|
|
|
PseudoPot. # 1 for As read from file:
|
|
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
As 5.00 74.90000 As( 1.00)
|
|
|
|
2 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
|
|
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
|
|
|
|
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 2080 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.58 MB
|
|
|
|
Estimated total dynamical RAM > 2.31 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.99960, renormalised to 10.00000
|
|
Starting wfcs are 8 randomized atomic wfcs + 1 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 = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.18230944 Ry
|
|
estimated scf accuracy < 0.23454547 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.35E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.20787608 Ry
|
|
estimated scf accuracy < 0.01233301 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-04, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.20683125 Ry
|
|
estimated scf accuracy < 0.01309479 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.20902366 Ry
|
|
estimated scf accuracy < 0.00784890 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.85E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.20977252 Ry
|
|
estimated scf accuracy < 0.00003584 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.58E-07, avg # of iterations = 9.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.20979073 Ry
|
|
estimated scf accuracy < 0.00000912 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.12E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -24.20979191 Ry
|
|
estimated scf accuracy < 0.00000039 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.88E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
|
|
|
|
-6.3752 6.8172 6.9483 6.9484 9.7892 10.5115 12.6714 12.6715
|
|
17.1046
|
|
|
|
the Fermi energy is 10.1893 ev
|
|
|
|
! total energy = -24.20979200 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
internal energy E=F+TS = -24.20979200 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 8.54215213 Ry
|
|
hartree contribution = 1.95045622 Ry
|
|
xc contribution = -6.81687140 Ry
|
|
ewald contribution = -27.88552896 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.05s CPU 0.05s 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 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
sum_band : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
v_of_rho : 0.00s CPU 0.00s 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 : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.03s CPU 0.03s WALL ( 34 calls)
|
|
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 26 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
|
vloc_psi : 0.01s CPU 0.01s 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 : 0.00s CPU 0.02s WALL ( 26 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
fftw : 0.01s CPU 0.01s WALL ( 268 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.09s CPU 0.12s WALL
|
|
|
|
|
|
This run was terminated on: 13:39:55 2Feb2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|