[Wien] Symmetso-error

[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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