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<p>The 2i5 is that in reference to line 4 seen on page 214 of the
WIEN2k 21.1 usersguide [1] (which looks like it has not changed
from that of WIEN2k 19.2 for that)?</p>
<p>In x_lapw under case tetra, it looks like case.int is unit 5.</p>
<p>In SRC_tetra/tetra.f, it looks like it is reading free form on
line 256:</p>
<p> READ(5,*,err=998) IATOM,ICOLUM<br>
</p>
<p>Maybe the Fortran compiler is controlling the size of what look
to be integer variables. You may want to mention what compiler
and its version you are using.<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
</p>
<div class="moz-cite-prefix">On 5/5/2021 2:47 AM, pboulet wrote:<br>
</div>
<blockquote type="cite"
cite="mid:963A6726-9CB6-4E0C-845D-BB9A1F78630C@univ-amu.fr">
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Dear all,
<div class=""><br class="">
</div>
<div class="">I had a problem (WIEN2k v19.2) with a DOS
calculation: the DOS values were all zeros in the output files
and the covered volume was 0%.</div>
<div class=""><br class="">
</div>
<div class="">The command I used was: x tetra -hf, as a command
line (not with the web GUI).</div>
<div class=""><br class="">
</div>
<div class="">I saw in the mailing-list that it could be a problem
of file format, so I checked this. According to the manual the
format is 2i5…, which is what I had in my case.int file. And
this is also what is given in the template file.</div>
<div class=""><br class="">
</div>
<div class="">Hence I used a different format: (x4,2i2,…) and it
worked fine.</div>
<div class=""><br class="">
</div>
<div class="">I could not find where the format is given in the
source code of tetra, but there is something strange.</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">Pascal</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
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class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
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normal; word-spacing: 0px; -webkit-text-stroke-width:
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after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration: none;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
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color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px; text-transform:
none; white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none; word-wrap: break-word; -webkit-nbsp-mode:
space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width:
0px; text-decoration: none; word-wrap:
break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
normal; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width:
0px; text-decoration: none; word-wrap:
break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="text-align: start;
text-indent: 0px; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div class="" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
normal; text-transform: none; white-space:
normal; word-spacing: 0px;
text-decoration: none;
-webkit-text-stroke-width: 0px;"><span
class="" style="font-size: 16pt;
font-family: Mistral;">Pascal Boulet</span></div>
<div class="" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
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text-decoration: none;
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class="" face="Lucida Handwriting"><span
class="" style="font-size: 21px;">—</span></font></div>
<div class="" style="caret-color: rgb(0, 0,
0); color: rgb(0, 0, 0); letter-spacing:
normal; text-transform: none; white-space:
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text-decoration: none;
-webkit-text-stroke-width: 0px;"><em
class="" style="color: rgb(34, 187,
234); font-family: verdana; font-size:
11px; line-height: 22px;">Professor in
computational materials chemistry -
DEPARTMENT OF CHEMISTRY</em></div>
<div class="">
<div class="" style="caret-color: rgb(0,
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font-family: Tahoma, Verdana, Arial,
Helvetica, sans-serif; font-size: 15px;
line-height: 22px;"><span class=""
style="font-size: 11px; font-family:
verdana;">University of Aix-Marseille </span><span
class="" style="font-size: 11px;
font-family: verdana;">- Avenue
Escadrille Normandie Niemen - F-13013
Marseille - FRANCE</span></div>
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Helvetica, sans-serif; font-size: 15px;
line-height: 22px;"><span class=""
style="font-size: 11px; font-family:
verdana;">Tél: +33(0)4 13 55 18 10 -
Fax : +33(0)4 13 55 18 50</span></div>
<div class="" style="caret-color: rgb(0,
0, 0); color: rgb(0, 0, 0);
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class="" face="verdana"><span class=""
style="font-size: 12px; line-height:
22px;">Email : </span></font><font
class="" face="verdana"
color="#22bbea"><span
style="font-size: 12px; line-height:
20px;" class=""><a
href="mailto:pascal.boulet@univ-amu.fr"
class="" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></div>
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</blockquote>
<blockquote type="cite"
cite="mid:963A6726-9CB6-4E0C-845D-BB9A1F78630C@univ-amu.fr">
</blockquote>
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