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<p>Yes, both in0 files are incomplete, leading to the error.</p>
<p>Please complete the files in an editor.</p>
<p>How did you initialize hf ? Using the script init_hf at the
command line or using w2web ?</p>
<p>It is unclear to me how you could come to these incomplete in0
files (unless you started in a new directory and did not finish
properly init_lapw.</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 27.07.2023 um 21:33 schrieb Brik
Hamida:<br>
</div>
<blockquote type="cite"
cite="mid:CAETGc--D-ZAgGkbewy2WRvnsWzg77i5Vz34ZJO-sX-_5Tq8bkg@mail.gmail.com">
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<div>Dear , <br>
</div>
<div><span style="background-color:rgb(255,255,255)"><br>
</span></div>
<div><span
style="color:rgb(255,0,0);background-color:rgb(255,255,255)">*)
<tt>You mentioned that the first bulk MoS2 calculation
worked also with hf, </tt><tt>but the second one not. </tt></span><span
style="color:rgb(255,0,0);background-color:rgb(255,255,255)">What
is the difference between them ? </span><br>
<pre style="margin:0em"> No difference between them
<span style="background-color:rgb(243,243,243)"><b>
</b><span style="color:rgb(255,0,0);background-color:rgb(255,255,255)">*)Did you use the init_hf script properly ?</span></span>
</pre>
<pre style="margin:0em">I think yes. I do : 1) pbe calculation + save_lapw
2)init_hf_lapw
<span style="font-family:"courier new","courier",monospace"> 3)set NBAND to at least NB_occ + 1 (edit case.inhf)
</span></pre>
<pre style="margin:0em"><span style="font-family:"courier new","courier",monospace"> 4)run_kgenhf_lapw</span>
</pre>
<table bgcolor="#c3ffd2">
<tbody>
<tr>
<td bgcolor="#E0E0E0">
<form action="/util/edit.pl">
</form>
<br>
</td>
</tr>
<tr>
<td bgcolor="#E0E0E0">
Prepare k-mesh for HF. You may want to use a
(commensurate) REDUCED k-mesh for the HF-potential to
save cpu-time. <br>
<form action="/util/run_kgenhf.pl">
</form>
</td>
</tr>
</tbody>
</table>
<div class="gmail-MAIN">
<table bgcolor="#c3ffd2">
<tbody>
<tr>
<td bgcolor="#E0E0E0">
<form action="/util/run_kgenhf.pl">
with k-mesh (eg. 4x4x4): nx= <input size="3"
name="nx"> ny= <input size="3" name="ny"> nz= <input
size="3" name="nz"><br>
with commensurate reduced k-mesh (eg.
2x2x2): nx= <input size="3" name="nrx"> ny= <input
size="3" name="nry"> nz= <input size="3"
name="nrz"> <br>
</form>
</td>
</tr>
</tbody>
</table>
<br>
<b>5) run_lapw -hf
-redklist<br>
</b></div>
<div class="gmail-MAIN"><span style="color:rgb(255,0,0)"><b><br>
</b></span></div>
<div class="gmail-MAIN"><span style="color:rgb(255,0,0)"><b>*)
</b>The error is due to bulk.in0. What is in this file ?</span></div>
<div class="gmail-MAIN"><br>
</div>
<div class="gmail-MAIN"><b>case.n0 :</b></div>
<div class="gmail-MAIN">TOT XC_PBE
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)<br>
NR2V</div>
<div class="gmail-MAIN"><br>
</div>
<div class="gmail-MAIN"><b>case.in0_grr</b></div>
<div class="gmail-MAIN">KXC EX_SPBE VX_SPBE
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<br>
R2V <br>
</div>
<div class="gmail-MAIN"><br>
</div>
<div class="gmail-MAIN"><br>
</div>
<div class="gmail-MAIN">The two files case.in0 and
case.in0_grr seem to be incomplete . I don't know why
.However,when the pbe calculation finished , the file
case.in0 is complete:</div>
<div class="gmail-MAIN"> TOT XC_PBE
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
<br>
NR2V IFFT (R2V)<br>
32 32 120 2.00 1 NCON 9 # min IFFT-parameters,
enhancement factor, iprint, NCON n</div>
<div class="gmail-MAIN"><br>
</div>
<div class="gmail-MAIN">can you help me</div>
<div class="gmail-MAIN">thanks<br>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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