[Wien] Regarding electron density calculations

[Laurence Marks]

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.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Fri, May 01, 2015 at 11:11:02AM +0200, Michael Sluydts wrote:
> That being said, one should be able to ask questions without fear of
> repercussions as to not unnecessarily reinvent the wheel.

Michael,

1) I absolutely agree.

2) Should I mention again that We have provided and published
   freeware codes that do exactly this kind of analisys?

3) Should I mention that wien2k, quantum espresso, crystal, elm,
   and any code able to provide the electron density or any electron
   density related property in the gaussian cube format can be
   analyzed and plotted with our critic family of codes?

4) Should I mention that the critic.f was already published in
   2009 and ritic2.f, an improved version in 2011? Both as freewares?
   Both still maintained and actualized regularly?

5) It is absolutely needed that I  cite the articles?

6) Can anyone interested look at my webpage?

7) There are other codes as well and some not from my group, so I will
   examine with interest anyone suggested or shown in this list.

Sorry if my first answer was a bit harsh but today it is really the
worldwide working holiday and I feel a little revindicative ;-)
I'm a worker in a country hardly affected by the crisis, after all!

Let me wish good day to all,
                            Dr. Víctor Luaña
--
     .  .    "Research is to see what everybody else has seen, and to
    / `' \   think what nobody else has thought"
   /(o)(o)\  -- Albert Szent-Gyorgi
  /`. \/ .'\
 /   '`'`   \ "Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud"
  \/`'`'`'\/          -- Jorge Wasenberg, 2015
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   victor at fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/
             (being reworked)
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