[Q-e-developers] [Fwd: pseudi GTH]

[Ari P Seitsonen]

Dear Paolo et co,

   Just a small, probably irrelevant (sorry already here!) note: Prof Jürg 
Hutter recently added the possibility of writing UPF files directly from 
the atomic code of CP2K. I agree, this does not remove the inconvenience 
of going via a grid, but at least now one can have the initial charge 
density and pseudo wave functions included in the UPF file (so starting 
charge density and wave functions are possible, plus projection on atomic 
orbitals => +U also...?).

   More information/clarification upon request. Again, it is just a small 
addition, does not resolve the issue expressed in the original post.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


---------- Forwarded message ----------
Date: Thu, 03 Apr 2014 16:44:34 +0200
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Reply-To: General discussion list for Quantum ESPRESSO developers
     <q-e-developers at qe-forge.org>
To: General discussion list for Quantum ESPRESSO developers
     <q-e-developers at qe-forge.org>
Subject: [Q-e-developers] [Fwd: pseudi GTH]

What is your opinion about re-implementing
pseudopotentials in analytical form, that is,
without going through the numerical form?
Those who understand Italian may have a look
at the attached message, concerning PP's in
Hartwigsen-Goedecker-Hutter form

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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