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<p><font face="Times New Roman">Also, did compile with gfortran and
not apply the bug fix to WIEN2k 19.1:<br>
</font></p>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18771.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18771.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19741.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19741.html</a></font>
<p><font face="Times New Roman"><br>
</font></p>
<div class="moz-cite-prefix">On 4/17/2020 12:20 PM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZA7BGrbe3VrpU30WZtYMnvaK=Sj=erwCUpaFTsdCWgxzg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div class="gmail_default"
style="font-family:verdana,sans-serif;color:#000000">This may
have nothing to do with it, but why is your directory WIEN2k?
The normal convention is, for instance, to have a directory
TiC in which your structure file is TiC.struct etc. I hope you
are not running in the installation directory, I suspect that
could lead to chaos!</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Apr 17, 2020 at 1:02
PM Johnathon Street <<a href="mailto:jstreet1@csub.edu"
moz-do-not-send="true">jstreet1@csub.edu</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">Prof.
Blaha,</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">I
am running Wien2k version 19.1 on Ubuntu. When running the
SFC cycle I am receiving the following error in Lapw2.
error file.</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><span> 'LAPW2'
- can't open unit: 15
<br>
</span>
<div> 'LAPW2' - filename: WIEN2k.tmp
</div>
<span> 'LAPW2' - status: scratch form:
unformatted </span></div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">I
have searched the mailing list and found a possible
solution would be to delete line 15 in the lapw2.def file
which appears as below:</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><span> 2,'WIEN2k.nsh',
'unknown','unformatted',0<br>
</span>
<div> 3,'WIEN2k.in1', 'unknown','formatted',0</div>
<div> 4,'WIEN2k.inso', 'unknown','formatted',0</div>
<div> 5,'WIEN2k.in2', 'old', 'formatted',0</div>
<div> 6,'WIEN2k.output2','unknown','formatted',0</div>
<div> 7,'WIEN2k.vorb','unknown','formatted',0</div>
<div> 8,'WIEN2k.clmval','unknown','formatted',0</div>
<div>10,'./WIEN2k.vector', 'unknown','unformatted',9000</div>
<div>13,'WIEN2k.recprlist',
'unknown','unformatted',9000</div>
<div>14,'WIEN2k.kgen', 'unknown','formatted',0</div>
<div>16,'WIEN2k.qtl', 'unknown','formatted',0</div>
<div>17,'WIEN2k.weightaver','unknown','formatted',0</div>
<div>18,'WIEN2k.vsp', 'old', 'formatted',0</div>
<div>19,'WIEN2k.vns', 'unknown','formatted',0</div>
<div>20,'WIEN2k.struct', 'old', 'formatted',0</div>
<div>21,'WIEN2k.scf2','unknown','formatted',0</div>
<div>922,'WIEN2k.rotlm', 'unknown', 'formatted',0</div>
<div>23,'WIEN2k.radwf', 'unknown', 'formatted',0</div>
<div>26,'WIEN2k.weight', 'unknown','formatted',0</div>
<div>27,'WIEN2k.weightdn', 'unknown','formatted',0</div>
<div>29,'WIEN2k.energydn','unknown','formatted',0</div>
<div>30,'WIEN2k.energy', 'unknown','formatted',0</div>
<div>32,'WIEN2k.qdmft', 'unknown', 'formatted',0</div>
<div>34,'WIEN2k.oubwin', 'unknown', 'formatted',0</div>
<span>231,'WIEN2k.dmftsym', 'unknown', 'formatted',0</span></div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">so
that the lapw.def file looks like this.</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">line
15 prior to deletion is as follows:</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">15,
'WIEN2k.tmp', 'scratch', unformatted' ,0</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">I
continue to get the same error following deleting line 15.
Do you have any suggestions </div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">Thank
you,</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt">Johnathon
Street</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
<div
style="color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt"><br>
</div>
</div>
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<br>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu/" target="_blank"
moz-do-not-send="true">www.numis.northwestern.edu</a>
<div>Corrosion in 4D: <a
href="http://www.numis.northwestern.edu/MURI"
target="_blank" moz-do-not-send="true">www.numis.northwestern.edu/MURI</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought"<br>
Albert Szent-Gyorgi</div>
</div>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
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