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Dear Dr. G. Abo,</div>
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I withdraw my question. The issue is resolved. Xcrysden properly read all necessary files during building FS procedure if lapw1 and lapw2 are executed in single thread mode (no '-p'). </div>
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Thank you,</div>
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German</div>
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<div style="font-size: 13px;">Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Gavin Abo <gabo13279@gmail.com><br>
<b>Sent:</b> Friday, October 18, 2024 4:38 AM<br>
<b>To:</b> XCrySDen mailing list <xcrysden@democritos.it><br>
<b>Cc:</b> Samolyuk, German D. <samolyukgd@ornl.gov><br>
<b>Subject:</b> [EXTERNAL] Re: [xcrysden] Problem with case.outputkgen reading during Fermi Surface rendering</font>
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<p>As a quick test, a single scf cycle was ran with the struct file you provided to try to reproduce the error. With the steps below, though, the error wasn't encountered and a fermi surface plot appeared:<br>
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<p>username@computername:~/LuNb6Sn6_fs1$ ls -l<br>
total 4<br>
-rw-r--r-- 1 username username 3859 Oct 17 15:14 LuNb6Sn6_fs1.struct<br>
username@computername:~/LuNb6Sn6_fs1$ init_lapw -b<br>
...<br>
init_lapw finished ok<br>
username@computername:~/LuNb6Sn6_fs1$ ls -l *.outputkgen<br>
-rw-rw-r-- 1 username username <font color="#008000">20468</font> Oct 17 23:48 LuNb6Sn6_fs1.outputkgen <br>
username@computername:~/LuNb6Sn6_fs1$ run_lapw -i 1<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc fc and str_conv 0 1 1 1<br>
<br>
> energy in SCF NOT CONVERGED<br>
username@computername:~/LuNb6Sn6_fs1$ xcrysden --wien_fermisurface ../LuNb6Sn6_fs1<br>
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Set "Number of k-points" to 500.<br>
Clicked Generate k-mesh<br>
username@computername:~/LuNb6Sn6_fs1$ ls -l *.outputkgen<br>
-rw-rw-r-- 1 username username <font color="#0000ff">42722</font> Oct 17 23:56 LuNb6Sn6_fs1.outputkgen <- File size was
<font color="#008000">20468</font> after init_lapw above but changed to <font color="#0000ff">
42722</font> after Generate k-mesh in XCrySDen.<br>
Clicked Done<br>
Clicked Calculate Eigenvalues [x lapw1 ]<br>
Clicked Calculate energy [x lapw2 -fermi]<br>
Clicked Render Fermi Surface<br>
Clicked OK (without changing value 0.7276477978 in box)<br>
Selected checkbox for Band number 94 and clicked Selected</p>
<p>Fermi surface plot appeared (but not shown here)<br>
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<div class="x_moz-cite-prefix">On 10/16/2024 4:11 PM, Samolyuk, German D. wrote:<br>
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Dear colleagues,</div>
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I'm trying to plot Fermi Surface in LuNb6Sn6 compound. </div>
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Error happens during - Executing: xcrysden-1.6.2-bin-shared/bin/wn_readbakgen bakgen.def</div>
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At line 136 of file wn_readbakgen.f (unit=8, file = 'LuNb6Sn6_fs1.outputkgen' )</div>
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Fortran runtime error: Bad integer for item 1 in list input</div>
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I attached LuNb6Sn6_fs1.struct. The LuNb6Sn6_fs1outputkgen file is to big to be attached. It has been obtained executing >x klist -fbz for 500 kpoints.</div>
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Do you know how to resolve the issue?</div>
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I need BXSF file, didn't fine any other ways to obtain the files from Wien2K calculations</div>
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Thank you,</div>
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German</div>
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<div style="font-size:13px">Dr. German D Samolyuk<br>
Materials Theory Group<br>
Materials Science & Technology Division<br>
Oak Ridge National Laboratory<br>
Post Office Box 2008<br>
Oak Ridge, TN 37831-6138<br>
(865) 241-5394<br>
(865) 241-3650 (FAX)<br>
</div>
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<pre class="x_moz-quote-pre">_______________________________________________
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