[Wien] [Wien2k Users] lapw.error Cholesky INFO

[Ghosh SUDDHASATTWA]

Thank you Dr.Blaha, 
My energy parameters were wrong



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Friday, March 12, 2010 6:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] lapw.error Cholesky INFO

Either your struct file is wrong (two atoms at identical position) or
case.in1 is wrong (energy parameters of APW and LO identical), or
RKMAX is unreasonably large, ....

Ghosh SUDDHASATTWA schrieb:
> Dear Wien2k users,
> 
> I was working with an intermetallic compound with space group Pm-3m
> 
> The SCF gave an error and the lapw1.error showed the following
> 
> Cholesky INFO=2118
> 
> 'SECLR4'-POTRF (Scalapack/LAPACK) failed
> 
>  
> 
> Can anybody tell me what this means and how we can remove these type of 
> errors
> 
>  
> 
> Suddhasattwa Ghosh
> 
>  
> 
>  
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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