Hi,
I am new to QE and W90.
After the execution pw.graphene.scf.in, I tried to obtain the the full
grid of kâpoints in the Brillouin zone using open_grid.x by executing
open_grid.graphene.in. (i.e., unfolding the reduced K points on to full
K points)
However it does not provide an output (open_grid.graphene.out), The
prefix for open_grid.graphene.in is in same directory.
could you please help me to sort this out?
--
Thank You
Wenusara Satheekshana
University of Moratuwa
&INPUTPP
prefix = 'Graphene_1x1_PBE',
outdir = './'
/
Program OPEN_GRID v.7.2 starts on 4Mar2024 at 12:43: 1
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
126094 MiB available memory on the printing compute node when the
environment starts
&CONTROL
calculation = 'scf',
prefix = 'Graphene_1x1_PBE',
! otudir = '/tmp',
pseudo_dir = '.',
/
&SYSTEM
ibrav = 4,
a = 2.461923121,
c = 12.000007814,
nat = 2,
ntyp = 1,
ecutwfc = 40.0,
ecutrho = 400.0,
nbnd = 16,
occupations = 'smearing',
smearing = 'm-v',
degauss = 0.015,
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000 0.0000000 0.000000
C 0.000000 0.5771468673 0.000000
K_POINTS automatic
12 12 1 0 0 0
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
