[Wien] Symmetso-error

[Peter Blaha]

Without your struct file, nobody can help.

Am 20.02.2013 14:53, schrieb prasenjit roy:
> Dear WIEN2k users and Prof Blaha,
>
>                       I recently upgraded from Wien11.1 to 12.1. My aim
> is to complete XMCD calculation. The system is Fe2P(magnetic), having
> hexagonal structure, 9 atoms in unitcell. Space group is 1_P1, (I made
> all 9 atoms non-equivalent) and 2 symmetry operations as shown below:
> --------------------------------------------------------------------------------------------------------------------------------------------
>     2      NUMBER OF SYMMETRY OPERATIONS
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.00000000
>         1
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         2
> --------------------------------------------------------------------------------------------------------------------------------------------
> With WIEN12.1,  before running the SCF-cycle, I first run: "init_lapw",
> and then "initso_lapw". Although init_lapw completes without error,
> "symmetso" gives error: "ERROR: negative position in rstruc. Please
> report". This is probably because, the position in case.outputs are
> negative for 3 atoms.
>
> I tried to initialize the same case.struct with WIEN11.1. But there,
> "init_lapw" itself fails, with an empty case.in2c file. case.struct also
> get deleted.
>
> So the problem is, without "initso_lapw" we can not do spin-orbit
> calculation for system with space-group 1. And without SO-calculation,
> we can not complete XMCD calculation. Similar problem was raised here
> (http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/0ce1abcc/attachment.htm)Your
> suggestions needed. Thank you very much in advance.
>
>
> With regards,
> Prasenjit Roy
> Radboud University
> Nijmegen
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671