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Thanks, Prof Blaha for the clarification.</div>
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Fhokrul</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, July 15, 2019 12:31 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] lapwdm error for non-magnetic calculation with SOC</font>
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<div class="PlainText">lapwdm can only be used in a spin-polarized calculation.<br>
<br>
Therefore your errors.<br>
<br>
However, it is of course possible to "cheat" and copy the <br>
non-spinpolarized files to the spin-polarized ones.<br>
Thus I suppose it is ok.<br>
<br>
On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote:<br>
> Hi Prof. Blaha and Wien2k users,<br>
> <br>
> I am trying to run lapwdm to calculate the surface spin components of <br>
> Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the <br>
> job crashes with the error:<br>
> <br>
> forrtl: severe (24): end-of-file during read, unit 19, file <br>
> /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn<br>
> <br>
> Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and <br>
> BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it <br>
> is trying to read from .vspdn file.<br>
> <br>
> If I copy .vsp file to .vspdn and run again, it gives a different error:<br>
> <br>
> forrtl: severe (24): end-of-file during read, unit 10, file <br>
> /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1<br>
> <br>
> Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1 <br>
> to .vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I <br>
> am not sure if this is the right way to do it.<br>
> <br>
> I am wondering if there is a way to fix it without manually copying <br>
> files to dn files.<br>
> <br>
> <br>
> Thanks,<br>
> Fhokrul<br>
> <br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
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