[Wien] mbj scf error

[Hajar Nejati]

dear Hossein
The calculations of graphane (parameter c=15 angstrom, Gmax=20) is very time serving. Is this error for parallel calculations?
Is  there other way?




________________________________
 From: hossien rahnama <h_rahnamay at yahoo.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Sunday, February 24, 2013 1:28 PM
Subject: Re: [Wien] mbj scf error
 

Dear Hajar,
Please try without parallelcalculations.

 
Dr. H.A.Rahnamaye Aliabad,
Assistant Professor,
Department of physics,Hakim Sabzevari University,
Sabzevar,Iran
Tel:+98-571-4003155
Fax:+98-571-4411161
Academic email:rahnama at sttu.ac.ir

From: Hajar Nejati <hajar.nejatipoor at yahoo.com>
To: wien2k (for send question) <wien at zeus.theochem.tuwien.ac.at> 
Sent: Sunday, February 24, 2013 1:14 PM
Subject: [Wien] mbj scf error


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

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