[Wien] potential

[Yundi Quan]

Does the procedure stay the same if I use modified Becke-John potential?


Yundi

On Wed, Aug 31, 2016 at 5:12 PM, Yundi Quan <quanyundi at gmail.com> wrote:

> Thanks.
>
> Yundi
>
> On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha <
> pblaha at theochem.tuwien.ac.at> wrote:
>
>> As mentioned before, you should not use case.vsp/vns.
>>
>> But there is a more or less "standard" method:
>>
>> Instead use the R2V option in lapw0 and create case.vtotal.
>>
>> The potential in this format can be used in lapw5 (see UG) to create V on
>> a grid in a single plane.
>>
>> You can also use   prepare_xsf_lapw   (see UG) to create a 3D grid of the
>> potential (in a format suitable for viewing in xcrysden, but I'm sure it
>> can be converted easily to other formats).
>>
>>
>>
>> Am 31.08.2016 um 16:25 schrieb Yundi Quan:
>>
>>> Is there a way to convert the potential in case.vns and case.vsp into a
>>> real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b}
>>> and \vec{c} respectively? Thanks.
>>>
>>>
>>> Yundi
>>>
>>>
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>> --
>> ------------------------------------------------------------
>> --------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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