[Pw_forum] FW: cell optimization results seems to be a little strange

[vega lew]

Dear sir,

It's so kind of you to send me the file. I'll try it immediately.

I'll show my results as soon as possible.

regards,

vega

Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

> Date: Thu, 3 Jul 2008 16:31:02 +0200
> From: paulatto at sissa.it
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] FW: cell optimization results seems to be a little strange
> 
> On Gio, Luglio 3, 2008 16:00, vega lew wrote:
> >  I have tested the BFGS for vc-relax, but the cell parameters changed so
> >  much that an error was occured with the information 'non orthogonal
> > operation'.
> 
> This error should be fixed in CVS version of QE, if you wish to use bfgs
> you can wait for QE 4.0.1 (which should be out soon) or overwrite the file
> PW/stress.f90  with the one I've attached (and recompile pw.x).
> 
> Hope this helps.
> 
> -- 
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> +39 040 3787 511
> http://people.sissa.it/~paulatto/
> 
> 
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