[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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