<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>In your post at [1], I don't see it labeled as your case.dayfile,
but I believe that is what it is. There I see lapw0, lapw1,
lapw2, lcore, hf -mode1 -redklist, and</p>
<p>error: command /home/hmd/wien18/hf hf.def failed<br>
</p>
<p>The wien18 in the path. Does that mean you are using either
WIEN2k 18.1 or 18.2?</p>
<p>As you know from the WIEN2k updates page [2], there have been bug
fixes and improvements made to WIEN2k. For example, changes in
source code have been made to lapw0 corresponding to SRC_lapw0 and
to hf (SRC_hf and run_kgenhf_lapw).</p>
<p>Have you tried the calculation using the latest WIEN2k version to
check that the problem is not just caused by a bug in the old
version?</p>
<p>Also, I don't recall if you posted about your standard output for
the calculation. As sometimes error messages are printed in the
standard output. If using a terminal, the standard output is
displayed there. In w2web, I think there was a link that had to
be clicked on to view it but I don't recall the name of the link.
If using a computer system with a job scheduler, the error
messages are often times written to a standard error log.</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22594.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22594.html</a><br>
[2] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 6/22/2023 12:02 PM, Brik Hamida
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAETGc-9SW+GTt3tXnbbufcn21NfGbHfnZriHp5wHND12vRXkQg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Dears, <br>
</div>
<div><br>
</div>
<div><font size="4"><b>1) All files you indicated are already
generated.:</b></font> <font size="4"><tt>case.klist_fbz,
</tt><tt>case.klist_ibz, case.kgen_ibz and case.outputkgenhf</tt></font></div>
<div><b><font size="4"><tt><br>
</tt></font></b></div>
<div><b><font size="4">2) For the number of 'nbands<tt>' : I set
nband_occ +1</tt><tt>.</tt></font></b></div>
<div><tt><font size="4">For my case , I set : 14 ( I also
tried with 16 or 17 , the error still).</font></tt></div>
<div>
<pre> Insulator, EF-inconsistency corrected
:GAP (global) : 0.157470 Ry = 2.142 eV (accurate value if proper k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00003: 3 -2.835841 -2.824643 2.00000000
:BAN00004: 4 -2.833211 -2.824643 2.00000000
:BAN00005: 5 -1.280319 -1.145577 2.00000000
:BAN00006: 6 -1.185292 -1.129622 2.00000000
:BAN00007: 7 -0.668293 -0.611429 2.00000000
:BAN00008: 8 -0.605711 -0.438976 2.00000000
:BAN00009: 9 -0.544477 -0.438976 2.00000000
:BAN00010: 10 -0.482979 -0.376093 2.00000000
:BAN00011: 11 -0.459595 -0.359116 2.00000000
:BAN00012: 12 -0.367030 -0.320697 2.00000000
:BAN00013: 13 -0.299789 -0.246051 2.00000000
:BAN00014: 14 -0.088581 -0.045169 0.00000000
:BAN00015: 15 -0.075909 -0.042077 0.00000000
:BAN00016: 16 -0.034931 0.036604 0.00000000
:BAN00017: 17 -0.028040 0.089279 0.00000000
:BAN00018: 18 0.148386 0.303402 0.00000000
Energy to separate low and high energystates: -0.71829
:NOE : NUMBER OF ELECTRONS = 26.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2460508540
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
</pre>
</div>
<div><font size="4"><tt><br>
</tt></font></div>
<div><font size="4"><b><tt>3) For case.inhf is the following :
( I also tried with alpha equal to 0.2 and increase
gmax but error still)<br>
</tt></b></font></div>
<div><b><tt><br>
</tt></b></div>
<div>0.25 alpha<br>
T screened (T) or unscreened (F)<br>
0.165 lambda<br>
14 nband<br>
6 gmax<br>
3 lmaxe<br>
3 lmaxv<br>
1d-3 tolu</div>
<div><b><font size="4"><br>
</font></b></div>
<div><b><font size="4"><br>
</font></b></div>
<div><b><font size="4">4) the content of hf.error : error
in hf (only this message is written in hf.error file) </font></b><br>
</div>
</div>
</blockquote>
</body>
</html>