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["zyg" <zhengyg@126.com>]

Dear Matthieu,

 

I think that the GS wavefunction file in my previous calculation was indeed generated with

 all kpoints since the kptopt was set to be 3 in the DATASET 1 of the original telphon_1.in

file. It still doesn't work. Is there anything I miss? Thanks for your help.

 

Best regards,

 

YG

 

在2007-07-04，"Matthieu Verstraete" <mjv500@york.ac.uk> 写道：
> I've just discovered this myself as well: the GS wavefunction file you 
> need for the ddk bit has to be generated with all kpoints, ie kptopt 3.
> In principle this should not be necessary, but that's how it's coded for 
> the moment.
>
> Converge a GS with kptopt 3, and add the new file name to temp.in
>
> The rest can stay as is.
>
> This should be documented, and checked for somewhere...
>
> Matthieu
>
> -- 
> ================================================================
> Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
> Dept. of Physics, University of York,     tel: +44 1904 43 22 08
> Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14

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