[Wien] mbj scf error

[Hajar Nejati]

Thank you very much dear Gavin.


________________________________
 From: Gavin Abo <gsabo at crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Sunday, February 24, 2013 2:52 PM
Subject: Re: [Wien] mbj scf error
 

These old posts might be helpful:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html

On 2/24/2013 4:04 AM, Hajar Nejati wrote:

dear hossein
>I calculate scf without parallel calculations, but the error
        repeat.
>lapw1.error :
>Error in LAPW1
> Cholesky INFO =            1
> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>
>
>
>
>
>
>________________________________
> 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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