[Wien] mbj scf error

[Gavin Abo]

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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