[Pw_forum] GIPAW pseudopotentials

[Pallister, Peter]

Hi,
Actually, one of the tutorials on the QE site has a step-by-step
pseudopotential generation tutorial showing how to generate the AE
calculation, examine the logarithmic derivatives, etc. This tutorial
suggests looking at the file (well, in my case) 'Mg-oct09ps.wfc' to look
at the pseudo-generated orbitals. Is this incorrect? What do the
individual file/s mean in the "file_wfcncgen=" input? Thanks!

Peter Pallister

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Lorenzo Paulatto
Sent: October 9, 2009 4:20 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] GIPAW pseudopotentials


On Wed, October 7, 2009 17:10, Pallister, Peter wrote:
>  Hi all,
>
>  I am attempting to generate a gipaw pseudopotentials, in this case
for
>  Mg, but I am having tremendous difficulty. The wavefunctions produced
>  with the input below (or minute variations thereof) continuously show
>  discontinuities, specifically at a radius of 15bohrs.

Dear Peter,
the wavefunctions are generated on a logarithmic radial grid, around 15
bohr the points are very coarse, btw how are you examining the
wavfunctions? (there is not file_wfcncgen='..' in your input).

best regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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