> 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 -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of José Carlos Conesa Cegarra <jccon...@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 <jccon...@icp.csic.es<mailto:jccon...@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 -- 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
