[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 ?. 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 Qu?mica 
Programa de P?s Gradua??o em Qu?mica 
Laborat?rio de Resson?ncia Magn?tica Nuclear - Salas 605/608/614 




-- 
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 
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[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')

[Daniel Lima]

Hi, 
My name is Daniel Aguiar, and I'm a beginner in Theoretical Calculations. 
I'm having some troubles with the gipaw.x calculations . 
The pw.x was sucessed (JOB DONE!!). 
But in gipaw.x the following mensage appear: 

At line 174 of file paw_gipaw.f90 (unit = 14, file = '') 
Fortran runtime error: File '' does not exist 


I verified in paw_gipaw.f90 and the line is: 

OPEN ( 14, FILE = filerec_sp ) 

What's wrong? 

My nmr input is following below: 

 
job = 'nmr' 
prefix = 'ADAMANTANE-rev-PBE-vdW-nmr' 
tmp_dir = '/home/daniel/Softwares/espresso-4.3/tmp/' 
isolve = 0 
iverbosity = 1 
q_gipaw = 0.01 
spline_ps = .true. 
use_nmr_macroscopic_shape = .false. 
/ 


Thanks in advance and sorry for bad english 
-- 
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 
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