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<p>In case.in1(c), the lapw1 program expects to read a line similar
to:<br>
</p>
<p>K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband
<br>
</p>
<p>With regards to the "Invalid k-point file on unit 0" error
below, the important part is:</p>
<p>K-VECTORS FROM UNIT:4</p>
<p>The "K-VECTORS FROM UNIT:" must be there with no handmade changes
to it. For example, a space cannot be put in front of it:<br>
</p>
<p>(space)K-VECTORS FROM UNIT:</p>
<p>In the above where the "4" is, there must be a value greater than
1 but less than 100. It must also read that line and not a blank
line.</p>
<p>For example, if the ndiff value and number ENERGY PARAMETER lines
does not match, it can lead to that error as seen in the post at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16452.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16452.html</a><br>
</p>
<p>If that doesn't help solve the problem, you probably need send
the entire case.in1(c) file as an attachment (or a link to the
file if it is too big for the mailing list, e.g., Google Drive).<br>
</p>
<div class="moz-cite-prefix">On 3/7/2020 3:30 AM, pboulet wrote:<br>
</div>
<blockquote type="cite"
cite="mid:04AC7D19-4E2B-42B8-AE77-663259F2B26B@univ-amu.fr">
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Dear all,
<div class=""><br class="">
</div>
<div class="">I am performing SCF calculations on rather big
compounds and for two of them, containing 27 and 52 inequivalent
atoms, I have the following error message in the lapw1.error
files:</div>
<div class="">'INILPW' - Invalid k-point file on unit 0</div>
<div class=""><br class="">
</div>
<div class="">I am using Wien2k 18.1.</div>
<div class=""><br class="">
</div>
<div class="">I have set few k-points for these calculations: 25
(div: 10 10 1) and 10 (div: 8 8 1), respectively. The
cells are tetragonal, with very large c compared with a and b
(ratios of about 6 and 20).</div>
<div class=""><br class="">
</div>
<div class="">I have set HDLOs, as suggested during the init_lapw
process. Here are my settings in case.in1c (last line):</div>
<div class="">
<div class=""> 0.30 6 0 (GLOBAL E-PARAMETER WITH n
OTHER CHOICES, global APW/LAPW)</div>
<div class=""> 0 0.30 0.0000 CONT 1</div>
<div class=""> 0 -6.12 0.0001 STOP 1</div>
<div class=""> 1 0.30 0.0000 CONT 1</div>
<div class=""> 1 -3.79 0.0001 STOP 1</div>
<div class=""> 2 0.30 0.0005 CONT 1</div>
<div class=""> 2 -1.20 0.0005 STOP 2</div>
</div>
<div class=""><br class="">
</div>
<div class="">I have also set a broadening of the electrons, as
the compounds should be semi-metals: TEMPS 0.010, in case.in2c.</div>
<div class=""><br class="">
</div>
<div class="">Note that, I have set these features for other,
similar compounds, and got no problem, so I guess these are not
the issue.</div>
<div class=""><br class="">
</div>
<div class="">Of course, the jobs are running in parallel (MPI): 6
and 8 nodes for the smallest and biggest compound, respectively.
Each node is composed of 24 CPUs.</div>
<div class=""><br class="">
</div>
<div class="">The k-points are distributed this way:</div>
<div class="">- smallest compound: 5 k-pts on 1 node and 4 k-pts
on 5 nodes</div>
<div class="">- biggest compound: 2k-pts on 2 nodes and 1 k-pts on
6 nodes</div>
<div class="">So clearly, there are CPUS with 0 k-pts. </div>
<div class=""><br class="">
</div>
<div class="">Here is a piece of one of the log files I get from
the queuing (SLURM) system:</div>
<div class="">
<div class="">LAPW0 END</div>
<div class="">[1] Done srun -K1
/scratch/cnt0022/pmc6881/paboulet/wien2k/.18.1/lapw0_mpi
lapw0.def >> .time00</div>
<div class="">mv: impossible to evaluate « Mn7Si12.vector_1 »:
No file or directory of this type</div>
<div class="">mv: impossible to evaluate « Mn7Si12.vector_2 »:
No file or directory of this type</div>
<div class="">mv: impossible to evaluate « Mn7Si12.vector_3 »:
No file or directory of this type</div>
<div class="">mv: impossible to evaluate « Mn7Si12.vector_4 »:
No file or directory of this type</div>
<div class="">mv: impossible to evaluate « Mn7Si12.vector_5 »:
No file or directory of this type</div>
<div class="">mv: impossible to evaluate « Mn7Si12.vector_6 »:No
file or directory of this type</div>
</div>
<div class=""><br class="">
</div>
<div class="">These files exist, but there are, as expected,
empty.</div>
<div class=""><br class="">
</div>
<div class="">What could be the problem?</div>
<div class=""><br class="">
</div>
<div class="">Thank you for your help and time,</div>
<div class="">Best regards,</div>
<div class="">Pascal</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
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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: 0px;
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-webkit-nbsp-mode: space; line-break: after-white-space;"
class="">
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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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rgb(0, 0, 0); letter-spacing: normal; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
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word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
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after-white-space;" class="">
<div dir="auto" style="text-align: start;
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class="" style="font-size: 16pt;
font-family: Mistral;">Pascal Boulet</span></div>
<div class="" style="caret-color: rgb(0, 0, 0);
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class="" face="Lucida Handwriting"><span
class="" style="font-size: 21px;">—</span></font></div>
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-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 - DEPARTMENT OF
CHEMISTRY</em></div>
<div class="">
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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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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>
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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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</div>
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</div>
</blockquote>
<blockquote type="cite"
cite="mid:04AC7D19-4E2B-42B8-AE77-663259F2B26B@univ-amu.fr">
</blockquote>
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