Hi,
I am new to QE and W90.
I tried to obtain the the full grid of k‐points in the Brillouin zone
using open_grid.x to use in W90 from the reduced one used in QE PW (to
unfold the reduced k‐points onto the full k‐points for graphene).
After the execution pw.graphene.scf.in, executing open_grid.graphene.in
not showing an output (waiting for input though prefix for open_grid.in
are in same directory) .
could you please help me to sort this out?
--
Thank You in advance
Wenusara Satheekshana
University of Moratuwa
&INPUTPP
prefix = 'Graphene_1x1_PBE',
outdir = './'
/
&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
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
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