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 Qu?mica 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 ?. 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 Qu?mica > Programa de P?s Gradua??o em Qu?mica > Laborat?rio de Resson?ncia Magn?tica Nuclear - Salas 605/608/614 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- http://lattes.cnpq.br/8221674673413336 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110921/ecd5a4d6/attachment-0001.htm
