[Wien] External electric field!

[Laurence Marks]

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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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED