[Wien] *dn files created and read in paramagnetic calculation

[Peter Blaha]

No, wien2k does NOT use *dn files in a non-spinpolarized calculation.

Therefore you either do not see these files, or if present, they are empty
(some programs test if such a file is non-empty, therefore they may be present).

As you noticed, the only exception are the *rspdn and vspdn_st files,
since they are created during init_lapw BEFORE you decide if you want to
do a sp- or non-sp calc.

You CANNOT rund   lapwdm   in a non-spinpolarized calculation !!!

(I need to get rot/symm. matrices):   I don't know what you mean by that.


Am 22.01.2014 18:07, schrieb backes at th.physik.uni-frankfurt.de:
> Dear all,
>
> I noticed that for paramagnetic calculations with orthorhombic unit cell
> and sometimes also for tetragonal unit cell Wien2k seems to work with
> Spin-down files.
>
> I use Wien2k v.13, example system is orthorhombic FeSe,
> nonmagnetic/nonspinpolarized calculation. All values initialized to the
> default ones  in init_lapw.
> Then the following files are also created and also accessed in the *.def
> files:
>
> FeSe.rspdn
> FeSe.vspdn
> FeSe.vspdn_st
> FeSe.vectordn
> FeSe.energydn
> FeSe.clmdn
>
> All of them are empty except FeSe.rspdn and FeSe.vspdn_st which are
> identical to their 'up' equivalent.
> The selfconsistency cycle runs without problems and one never notices this
> fact. If I run 'x lapwdm' (I need to get rot/symm. matrices) I get
>
> forrtl: severe (24): end-of-file during read, unit 51, file FeSe.energydn
>
> Why is Wien2k trying to create and read spin-down files in this calculation?
>
> best regards,
> Steffen Backes
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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