Dear QE users, I've been tried to use the pseudo N.star1s-pbe-rrkjus.UPF , from QE pseudo database (http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=N.star1s-pbe-rrkjus.UPF) in a SCF calculation (version 4.3). I follow the suggestions ( cutoff for wfc=60 and for chrg_den=600), however and unfortunately I got this:
from read_upf_v2 : error # 1 Ultrasoft pseudopotentials in UPF format v.2.0.0 are affected by a bug compromising their quality. Please regenerate pseudopotential file for N Of course I understood the message... It should be updated? I know about the sensibility of the pseudopotentials when generated and used in different systems, and they should be tested to exhaustion ... But, one question: are the pseudo from the database of "general" purpose, I mean like "lanl2dz" or "sdd" are in gaussian or other MO packages? Thank you in advance! Best regards, Egn -- Eugenio Furtado de Souza Laboratorio de Modelagem Molecular-LABMMOL Universidade Federal do Rio de Janeiro Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 tel: (21) 2562-7132 Cidade Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-90 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111220/7706d98c/attachment.htm
