<div dir="ltr">I don't understand this, there should be no issue with writing to <span style="color:rgb(0,0,0);font-family:arial;font-size:14px;line-height:23px;white-space:pre-wrap">FeCrAlSi.scf.</span><div><span style="color:rgb(0,0,0);font-family:arial;font-size:14px;line-height:23px;white-space:pre-wrap"><br></span></div><div><span style="color:rgb(0,0,0);font-family:arial;font-size:14px;line-height:23px;white-space:pre-wrap">The problem is arising because the PW values at the end of the scf run (k-list) are different from those you started with. I suspect that there is either something wrong with the FeCrAlSi.clmup & dn that was generated by initso_lapw or something earlier went wrong. I suggest doing "cat *.error" to see if there is anything not zero except for mixer.error, and also look at the FeCrAl.scf1up (and scf1dn) and also scf2up to see if there is anything strange.</span></div><div><span style="color:rgb(0,0,0);font-family:arial;font-size:14px;line-height:23px;white-space:pre-wrap"><br></span></div><div><span style="color:rgb(0,0,0);font-family:arial;font-size:14px;line-height:23px;white-space:pre-wrap">N.B., I assume you worked through the simpler examples first.</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 16, 2015 at 5:40 AM, Jiayi Wu <span dir="ltr"><<a href="mailto:jiayi_wu1009@yahoo.com" target="_blank">jiayi_wu1009@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<span style="font-family:Arial;font-size:14px;line-height:23px">Dear wien2k users</span><tt style="font-size:14px;line-height:23px">:</tt><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling with gfortran. The purpose of my calculations
is to get the DOS of Fe2CrAl including the spin-orbit coupling.</span><span style="font-family:Arial;font-size:14px;line-height:23px"> </span><span style="font-family:Arial;font-size:14px;line-height:23px">I
am following the user guide for this calculation.</span></div>
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<span style="font-family:Arial;font-size:14px;line-height:23px">runsp_lapw</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">save_lapw case_nrel</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">initso_lapw</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">runsp_lapw -so</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">There are the case.inso</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">WFFIL</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> 4 1 0 llmax,ipr,kpot </span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> -10.0000 10.00000 emin,emax (output energy window)</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> 1. 1. 1. direction of magnetization (lattice vectors)</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> 2 number of atoms for which RLO is added</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> 2 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times</span><br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px"> 0 number of atoms for which SO is switch off; atoms</span><br style="font-family:Arial;font-size:14px;line-height:23px">
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<br style="font-family:Arial;font-size:14px;line-height:23px">
<span style="font-family:Arial;font-size:14px;line-height:23px">But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have the following:</span><br style="font-family:Arial;font-size:14px;line-height:23px">
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<pre style="font-family:arial;word-wrap:break-word;font-size:14px;line-height:23px">hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPW2 END
STOP LAPW2 END
STOP CORE END
STOP CORE END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
> stop error</pre>
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<pre style="font-family:arial;word-wrap:break-word">At line 968 of file mixer.F . I found :</pre>
<pre style="word-wrap:break-word"><span style="background-color:inherit"><font face="arial"> </font></span><span style="font-family:'lucida Grande',Verdana,'Microsoft YaHei';background-color:inherit">write(22,*)':WARNING:K-list has changed'</span></pre>
<pre style="font-family:arial;word-wrap:break-word"> </pre>
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<span lang="en" style="font-family:Arial;font-size:14px;line-height:23px"><span>Have tried many methods, but those did not
work. I</span> <span>do not</span> <span>know where was wrong and </span></span><span lang="en" style="font-family:Arial;font-size:14px;line-height:23px">how
should I do</span><span style="font-family:Arial;font-size:14px;line-height:23px">. Please help me, thanks!</span><span class="HOEnZb"><font color="#888888"><br style="font-family:Arial;font-size:14px;line-height:23px">
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<span style="font-family:Arial;font-size:14px;line-height:23px">Jiayi</span><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div 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">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</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>
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