Dear all,
When I try to set the E-field to 10, the calculation go ahead.
Thank you for all your help.
Yong-Hong Zhao
? 2008-05-22?? 12:23 +0800?zhao???
> Dear Laurence and all,
>
> Now I have converge the calculation without the E-field, and I have
> tried the following in0 file. But the
Dear Laurence and all,
Now I have converge the calculation without the E-field, and I have
tried the following in0 file. But there is still the same error message.
Anyone know what's my fault?
-
TOT 13(5...CA-LDA, 13...PBE-GGA
Thank you for your help. I'll try as you told.
? 2008-05-21?? 17:31 -0500?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 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
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 wrote:
> Dear Pro. Blaha and WIEN2kers,
>
> I'm trying to calculate the effect of external field on the GaAs
>
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