[Wien] mbj scf error

Hajar Nejati hajar.nejatipoor at yahoo.com
Sun Feb 24 10:44:35 CET 2013


dear all wien users
I want to calculate band structure of graphane using mbj method for XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i edit graphane.in0 (change NR2V to R2V) and run single cycle.

I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option xc(default=13) to 28] and graphane.in0_grr [option xc to 50]. this error appear after one or two cycle and the scf stoped:LAPW0 END
 LAPW0 END
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error
SECLR4 - Error

...

please help me about this error.
hajar nejati

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130224/4fe18723/attachment.htm>


More information about the Wien mailing list