[Pw_forum] Questions about pseudopotential generation.

[Ary Junior]

Hi Daniel,

Take a look at http://www.quantum-espresso.org/input-syntax/INPUT_LD1.htmland
also check a very recent post ([Pw_forum]
about PWscf PP generation) answered by Emine Kucukbenli in this forum.

Best,

--
Ary Rodrigues Ferreira Junior
Universidade Federal de Juiz de Fora
Departamento de Química

On Wed, Sep 21, 2011 at 7:23 PM, Daniel Lima <aguiardlm at iq.ufrj.br> wrote:

>  Dear All,
>
>
>
> My name is Daniel Aguiar and I´m a begginer in "pseudopotential generation
> art".
>
> My PhD thesis is about organic molecules solid state NMR GIPAW
> calculations and in QE website gipaw pseudopotentials are limited. So, I´m
> trying build my own pseudopotentials.
>
> I´m following the classical Silicon example (
> http://www.fisica.uniud.it/~giannozz/Corsi/MetNum/LectureNotes/metnum-ex2.pdf and
> http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf) and some aspects of the
> tutorials/exercises are not clear for me.
>
>
>
> 1) A typical value to logarithmic derivative  is the midpoint of a typical
> bonding, or the ionic/covalent radii. The chemical bonding is variable to
> organic molecules, so my choice is the ionic radius of Silicon. However the
> example value to rlderiv is 2.1, but the silicon is 1.11 Å. How it works?
>
>
>
> 2) How can I get a razoable value to logarithimic derivative energy
> parameters ( eminld, emaxld and deld)?. In example the values are
> eminld=-11.0, emaxld=2.0 and deld=0.01d0, but I think that for other atoms
> these values can change for a good pseudopotential generation.
>
>
>
> 3) In last lines, there is a list of informations about the pseudization.
> In this input section, I can´t understand the third column significance.
> What this numbers means?
>
>
>
> 4) The matching radii  for s, p and d silicon orbitals is 2.4. How can I
> calculate the matching radii for other atoms? Anyone have some reference
> to do this?
>
>
>
> Sorry if my question sounds stupid,
>
>
>
> Thanks in advance,
>
>
>
> --
> Daniel Lima Marques de Aguiar
> Universidade Federal do Rio de Janeiro / Centro de Tecnologia
> Instituto de Química
> Programa de Pós Graduação em Química
> Laboratório de Ressonância Magnética Nuclear - Salas 605/608/614
>
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>


-- 
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