[QE-users] wrong offset

[Timrov Iurii]

> Would any pseudo of the ONCV_PBE collection give the same result?


It is possible to regenerate ONCV pseudopotentials and include atomic functions in the pseudpotential file, and the PW code will work.


> Would any norm-conserving pseudo behave in the same way?


It depends whether those pseudos contain or not the atomic functions. For example, in the PseudoDOJO library the NC PPs contain the atomic functions.


Greetings,

Iurii


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Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
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http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of José Carlos Conesa Cegarra <jcconesa at icp.csic.es>
Sent: Thursday, November 19, 2020 1:48:20 PM
To: Paolo Giannozzi; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] wrong offset


Thanks for the indication. Would any pseudo of the ONCV_PBE collection give the same result? Would any norm-conserving pseudo behave in the same way?

all hte best,

José C. Conesa

El 19/11/2020 a las 10:21, Paolo Giannozzi escribió:
On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa <jcconesa at icp.csic.es<mailto:jcconesa at icp.csic.es>> wrote:

      Error in routine offset_atom_wfc (1):
      wrong offset
Which may be the reason?

V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions

Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222


--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766
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