[QE-users] error in k point card
Mona Asadinamin
Mona.a at uga.edu
Tue Jul 21 20:09:55 CEST 2020
Hi;
I think QE does not read all the kpoints names.
What you can do is:
1.
Best regards;
Mona Asadi Namin
Graduate student
Center for simulational physics
University of Georgia
--------------------------------------
Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>
Phone: +1-215-906-23-92
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>
Sent: Tuesday, July 21, 2020 12:34 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] error in k point card
[EXTERNAL SENDER - PROCEED CAUTIOUSLY]
i took out k points for Al using Xcrysden
this is input
&CONTROL
title = 'band structure of Al' ,
calculation = 'bands',
restart_mode = 'from_scratch' ,
outdir = './out' ,
pseudo_dir = './' ,
prefix = 'al' ,
verbosity = 'default',
/
&SYSTEM
ibrav = 2,
celldm(1) = 7.5000000000,
nat = 1,
ntyp = 1,
ecutwfc = 15.0000000000,
nosym = .false. ,
nbnd = 8,
! occupations = 'smearing',
! smearing = 'gaussian',
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98000 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Al 0.000000000 0.000000000 0.000000000
K_POINTS {crystal_b}
8
0 0 0 10 gG
0 0 -4 10 L
-3 -3 -6 10 K
-4 -2 -6 10 W
-4 0 -4 10 X
-2 2 -4 10 W
-3 0 3 10 K
0 0 -4 10 L
0 0 0 10 gG
this is output
task # 0
from card_kpoints : error # 1
error while reading crystal k points
please help..
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