[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
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