[QE-users] error in k point card

[Mona Asadinamin]

Sorry I hit the send button mistakenly.

Hi;

I think QE does not read all the kpoints names.
What you can do is:


  1.  in Xcrysden, open the k path in the "tools" tab. You will see the reciprocal space of your crystal.
  2.  Find out what are the high symmetry points of your crystal by searching the point group.
  3.  Then by clicking on every points in the reciprocal space (in Xcrysden), you will see the kpoints in crystal format.


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: Mona Asadinamin <Mona.a at uga.edu>
Sent: Tuesday, July 21, 2020 2:09 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] error in k point card

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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