[Wien] Problem with SO calculations

[Gerhard Fecher]

you don't tell much details about your calculation,therefore its hard to guess.

1) What version of Wien2k/W2WEB are you using, there was a problem with the SO initialisation in older Versions
(check my question earlier and Peters reply in the mailing list)

2) Did you do the initialisation from the structure without SO or did you use the 001 structure ?
Check the changes in case.in2c (and similar) after symmetso and preparation of the input files
and another time after x kgen for both cases (001 and 110)
they should have different LM lists,
maybe you see what may go wrong in your in2c file

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ирина Шихман [shikhman.irina at gmail.com]
Gesendet: Freitag, 30. September 2011 17:10
Bis: A Mailing list for WIEN2k users
Betreff: [Wien] Problem with SO calculations

Dear all Wien2k users,

I have a problem with calculations SCF with SO for Fe3O4 (cubic structure). I have calculated it for direction of magnetization (1 0 0) without any problems. But for direction of magnetization (1 1 0) again and again I'm getting error like this:

 LAPW0 END
 LAPW1 END
 LAPW1 END
LAPWSO END
forrtl: severe (64): input conversion error, unit 5, file /home/../../../../XY_3.in2c
Image              PC                Routine            Line        Source
lapw2c             000000000053C2CA  Unknown               Unknown  Unknown
lapw2c             000000000053AE45  Unknown               Unknown  Unknown
lapw2c             00000000004DF5F6  Unknown               Unknown  Unknown
lapw2c             000000000049C3B6  Unknown               Unknown  Unknown
lapw2c             000000000049BB29  Unknown               Unknown  Unknown
lapw2c             00000000004C2033  Unknown               Unknown  Unknown
lapw2c             00000000004BFC2A  Unknown               Unknown  Unknown
lapw2c             0000000000471EB6  MAIN__                    235  lapw2_tmp_.F
lapw2c             0000000000403CEC  Unknown               Unknown  Unknown
libc.so.6          0000003313E1D994  Unknown               Unknown  Unknown
lapw2c             0000000000403BF9  Unknown               Unknown  Unknown

>   stop error

At first, I have done SCF-cycle without SO. Than I've used initso_lapw. And after that I've tryed to run SCF-cycle with SO. But again and again I have got this error.
It would be great, if someone could help me.

case.in1, case.in2c, case.inso files are in attachements. I can send other files if necessary.

Thanks in advance.

--
Best regards,

Irina Shikhman