[Pw_forum] Questions about pseudopotential generation.

[Daniel Lima]

Dear All, 



My name is Daniel Aguiar and I´m a begginer in  "pseudopotential generation art". 

My PhD thesis is about o rganic 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 value s 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 ? 

2) How can I get a razoable value to logarithimic derivative energy parameters ( eminld, emaxld and deld) ? . In  example the value s 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 




-- 
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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