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

[Peter Blaha]

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
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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