[Wien] potential

[tran at theochem.tuwien.ac.at]

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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>--
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