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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110930/fbcf3562/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: XY_3.in1 Type: application/octet-stream Size: 1100 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110930/fbcf3562/attachment.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: XY_3.in2c Type: application/octet-stream Size: 368 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110930/fbcf3562/attachment-0001.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: XY_3.inso Type: application/octet-stream Size: 456 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110930/fbcf3562/attachment-0002.dll>
