[Wien] potential

[Yundi Quan]

I'm doing spin polarized calculation. So  I should delete case.clmcorup and
and case.clmcordn and case.clmsum_old. Does it seem right?

On Fri, Sep 2, 2016 at 6:02 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Yes. You can "miss use" mixer for that.
>
> Make sure there is no case.clmcore nor an clmsum_old file, just a
> case.clmval.   x mixer will just convert the clmval file into clmsum.
>
> On 09/02/2016 02:58 PM, Yundi Quan wrote:
>
>> Is there a way to automatically convert case.clmval into case.clmsum
>> format? case.clmsum has slightly different Y00 term from case.clmval.
>>
>>
>>
>>
>> On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal
>> <victor at fluor.quimica.uniovi.es <mailto:victor at fluor.quimica.uniovi.es>>
>> wrote:
>>
>>     On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote:
>>     > The lowest value is -0.35234088194673E-02. I'm using modified
>> Beck-John.
>>
>>     I should not consider that numerical inaccuracy. Something else is at
>>     work. As Peter Blaha, says converging RMT's and kpoints can be quite
>>     important. If you can't solve the problem you may plot the density on
>>     an important plane to guess where the problem appears.
>>
>>     Best,
>>          Víctor Luaña
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>>
>>
>>
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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