[Wien] Problem with SO calculations

Ирина Шихман shikhman.irina at gmail.com
Fri Sep 30 17:10:18 CEST 2011


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>


More information about the Wien mailing list