[Wien] potential

[Yundi Quan]

What's the sign convention used in the output files of critic2? I notice
that there are positive and negative values in both vcoul.cube and
rho.cube. Maybe it is OK to have both positive and negative vcoul.cube. But
what does it mean to have both positive and negative date in rho.cube? Or
is it just numerical inaccuracy?

In WIEN2k the energy zero point is the average of the potential in the
interstitial region. Is it already shifted in case.vcoul?

On Thu, Sep 1, 2016 at 4:39 AM, <tran at theochem.tuwien.ac.at> wrote:

> yes
>
> On Thursday 2016-09-01 12:56, Yundi Quan wrote:
>
> Date: Thu, 1 Sep 2016 12:56:49
>> From: Yundi Quan <quanyundi at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] potential
>>
>>
>> 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:
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