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