[Wien] External electric field!

[zhao]

Thank you for your help. I'll try as you told.


在 2008-05-21三的 17:31 -0500，Laurence Marks写道：
> Basics: converge the calculation without the Efield first. Then turn
> on the E-field but with sensible values -- you have asked for 1600
> Ryd/Bohr !!!
> 
> On Wed, May 21, 2008 at 5:17 PM, zhao <yongh_zhao518 at 163.com> wrote:
> > Dear Pro. Blaha and WIEN2kers,
> >
> > I'm trying to calculate the effect of external field on the GaAs
> > crystal. In the attachment I give my '.struct' file. The '.in0' file is
> > as following.
> > -----------------------------------------------------------------
> > TOT   13    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
> > NR2V      IFFT      (R2V)
> >   0   0   0    2.00    min IFFT-parameters, enhancement factor
> > 30   1600
> > -----------------------------------------------------------------
> >
> > Unfortunately, at the first cycle, I get the error message
> > 'SELECT - Error' executing 'LAPW1 -c'. Does anyone know what the probelm
> > is? Thank you very much.
> >
> > Best wishes,
> >
> > Yong-Hong Zhao
> >
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> >
> >
> 
> 
>