[Pw_forum] core_hole

[Eugenio Furtado]

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 Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-90 
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