<div dir="ltr">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?<div><br></div><div>In WIEN2k the energy zero point is the average of the potential in the interstitial region. Is it already shifted in case.vcoul?</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 1, 2016 at 4:39 AM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">yes<br>
<br>
On Thursday 2016-09-01 12:56, Yundi Quan wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Thu, 1 Sep 2016 12:56:49<br>
From: Yundi Quan <<a href="mailto:quanyundi@gmail.com" target="_blank">quanyundi@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
Subject: Re: [Wien] potential<div><div class="h5"><br>
<br>
Does the procedure stay the same if I use modified Becke-John potential?<br>
<br>
Yundi<br>
<br>
On Wed, Aug 31, 2016 at 5:12 PM, Yundi Quan <<a href="mailto:quanyundi@gmail.com" target="_blank">quanyundi@gmail.com</a>> wrote:<br>
Thanks.<br>
Yundi<br>
<br>
On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha<br>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
As mentioned before, you should not use case.vsp/vns.<br>
<br>
But there is a more or less "standard" method:<br>
<br>
Instead use the R2V option in lapw0 and create<br>
case.vtotal.<br>
<br>
The potential in this format can be used in lapw5 (see UG)<br>
to create V on a grid in a single plane.<br>
<br>
You can also use prepare_xsf_lapw (see UG) to create a<br>
3D grid of the potential (in a format suitable for viewing<br>
in xcrysden, but I'm sure it can be converted easily to<br>
other formats).<br>
<br>
<br>
Am 31.08.2016 um 16:25 schrieb Yundi Quan:<br>
Is there a way to convert the potential in case.vns<br>
and case.vsp into a<br>
real space grid with Nx, Ny, Nz number of points<br>
along \vec{a}, \vec{b}<br>
and \vec{c} respectively? Thanks.<br>
<br>
<br>
Yundi<br>
<br>
<br>
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