[Wien] mbj scf

Hajar Nejati hajar.nejatipoor at yahoo.com
Sat Feb 23 18:49:34 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
lapw0
SECR4-error

SECR4-error
SECR4-error
SECR4-error
SECR4-error
...

please help me about this error.
hajar nejati
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