<p dir="ltr">As Michael said lapw5 does exactly this and has been part of Wien2k for decades and is described in the user guide. I believe there are worked examples in the lecture notes.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quot<blockquote class=" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">On Fri, May 01, 2015 at 11:11:02AM +0200, Michael Sluydts wrote:<br>
> That being said, one should be able to ask questions without fear of<br>
> repercussions as to not unnecessarily reinvent the wheel.<br>
<br>
Michael,<br>
<br>
1) I absolutely agree.<br>
<br>
2) Should I mention again that We have provided and published<br>
freeware codes that do exactly this kind of analisys?<br>
<br>
3) Should I mention that wien2k, quantum espresso, crystal, elm,<br>
and any code able to provide the electron density or any electron<br>
density related property in the gaussian cube format can be<br>
analyzed and plotted with our critic family of codes?<br>
<br>
4) Should I mention that the critic.f was already published in<br>
2009 and ritic2.f, an improved version in 2011? Both as freewares?<br>
Both still maintained and actualized regularly?<br>
<br>
5) It is absolutely needed that I cite the articles?<br>
<br>
6) Can anyone interested look at my webpage?<br>
<br>
7) There are other codes as well and some not from my group, so I will<br>
examine with interest anyone suggested or shown in this list.<br>
<br>
Sorry if my first answer was a bit harsh but today it is really the<br>
worldwide working holiday and I feel a little revindicative ;-)<br>
I'm a worker in a country hardly affected by the crisis, after all!<br>
<br>
Let me wish good day to all,<br>
Dr. Víctor Luaña<br>
--<br>
. . "Research is to see what everybody else has seen, and to<br>
/ `' \ think what nobody else has thought"<br>
/(o)(o)\ -- Albert Szent-Gyorgi<br>
/`. \/ .'\<br>
/ '`'` \ "Lo mediocre es peor que lo bueno, pero también es peor<br>
| \'`'`/ | que lo malo, porque la mediocridad no es un grado, es una<br>
| |'`'`| | actitud"<br>
\/`'`'`'\/ -- Jorge Wasenberg, 2015<br>
===(((==)))==================================+=========================<br>
! Dr.Víctor Luaña, in silico chemist & prof. ! Mediocre is worse than<br>
! Departamento de Química Física y Analítica ! good, but it is also<br>
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because<br>
! e-mail: <a href="mailto:victor@fluor.quimica.uniovi.es">victor@fluor.quimica.uniovi.es</a> ! mediocrity is not a grade,<br>
! phone: +34-985-103491 fax: +34-985-103125 ! it is an attitude<br>
+--------------------------------------------+<br>
GroupPage : <a href="http://azufre.quimica.uniovi.es/" target="_blank">http://azufre.quimica.uniovi.es/</a><br>
(being reworked)<br>
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