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 "????? ?????? [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
