[Wien] lapwdm error for non-magnetic calculation with SOC

[Md. Fhokrul Islam]

Thanks, Prof Blaha for the clarification.

Fhokrul
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Monday, July 15, 2019 12:31 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at 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
>
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--

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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