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Sorry I hit the send button mistakenly. </div>
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Hi;</div>
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I think QE does not read all the kpoints names. </div>
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What you can do is:</div>
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<li><font color="#000000" face="Times New Roman, Times, serif"><span style="caret-color: rgb(0, 0, 0);">in Xcrysden, open the k path in the "tools" tab. You will see the reciprocal space of your crystal. </span></font></li><li><font color="#000000" face="Times New Roman, Times, serif"><span style="caret-color: rgb(0, 0, 0);">Find out what are the high symmetry points of your crystal by searching the point group. </span></font></li><li><font color="#000000" face="Times New Roman, Times, serif">Then by clicking on every points in the reciprocal space (in Xcrysden), you will see the kpoints in crystal format. </font></li></ol>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Mona Asadinamin <Mona.a@uga.edu><br>
<b>Sent:</b> Tuesday, July 21, 2020 2:09 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] error in k point card</font>
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Hi;</div>
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I think QE does not read all the kpoints names. </div>
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What you can do is:</div>
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1.</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Satyasiban Dash ph19d005 <ph19d005@smail.iitm.ac.in><br>
<b>Sent:</b> Tuesday, July 21, 2020 12:34 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] error in k point card</font>
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<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
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<div>i took out k points for Al using Xcrysden</div>
<div>this is input</div>
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&CONTROL<br>
title = 'band structure of Al' ,<br>
calculation = 'bands',<br>
restart_mode = 'from_scratch' ,<br>
outdir = './out' ,<br>
pseudo_dir = './' ,<br>
prefix = 'al' ,<br>
verbosity = 'default',<br>
/<br>
&SYSTEM<br>
ibrav = 2,<br>
celldm(1) = 7.5000000000,<br>
nat = 1,<br>
ntyp = 1,<br>
ecutwfc = 15.0000000000,<br>
nosym = .false. ,<br>
nbnd = 8,<br>
! occupations = 'smearing',<br>
! smearing = 'gaussian',<br>
<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.00000e-06<br>
electron_maxstep = 200<br>
mixing_beta = 0.7<br>
/<br>
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ATOMIC_SPECIES<br>
Al 26.98000 Al.pbe-nl-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS alat <br>
Al 0.000000000 0.000000000 0.000000000<br>
K_POINTS {crystal_b}<br>
8<br>
0 0 0 10 gG<br>
0 0 -4 10 L<br>
-3 -3 -6 10 K<br>
-4 -2 -6 10 W<br>
-4 0 -4 10 X<br>
-2 2 -4 10 W<br>
-3 0 3 10 K<br>
0 0 -4 10 L<br>
0 0 0 10 gG <br>
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<div> this is output <br>
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<div>task # 0<br>
from card_kpoints : error # 1<br>
error while reading crystal k points</div>
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<div>please help..<br>
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