<p>Looks like a bug. I cleaned up the output from mixer, but forgot to check what this did to mini so it is my fault, sorry. I will check later and send a patch.</p>
<p>N.B., I don't think this matters beyond an execution failure. I am pretty certain that all mini cares about is the forces and atomic positions. Other things such as the charges are relics of obsolete code that is never used which probably should be removed and cleaned up. That is something for Peter to decide.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Jul 24, 2013 5:50 AM, "Torsten Weissbach" <<a href="mailto:torsten.weissbach@physik.tu-freiberg.de">torsten.weissbach@physik.tu-freiberg.de</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
there seems to be a small bug in the Wien2k 13 version of mini. A<br>
formatted read error is produced when mini is run for non-spin<br>
calculations. It happens in wrtscf.f. Probably the impact of this error<br>
depends on the fortran compiler (I use ifort 11.1).<br>
<br>
Problem occurs in line 25<br>
<br>
READ(MARGN,760) q(index,1,iscf),q(index,2,iscf)<br>
if(q(index,2,iscf).ne.0.d0) jspin=2<br>
<br>
because in the non-spinpolarized case the second charge (q) is not<br>
present. I tried to fix it this way:<br>
<br>
...<br>
INTEGER bla<br>
<br>
...<br>
READ(MARGN,760,iostat=bla) q(index,1,iscf),q(index,2,iscf)<br>
if(bla>0) jspin=2<br>
<br>
but I'm not sure of that because my little fortran knowledge is based on<br>
internet wikis.<br>
<br>
Best regards,<br>
Torsten<br>
<br>
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