[Pw_forum] failure with NCPP

lan haiping lanhaiping at gmail.com
Mon Jul 20 05:49:51 CEST 2009


Dear All,

  I tried to examine ZnO's properties with norm-conserving pseudopotetials,
but the calculation was crashed with
"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_ncpp : error #         1
     order of wavefunctions
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

"

My pseudopotentials were generated by opium package 3.0.3 with Professor
Rappe's input settings, and  QE is 4.0.4 version.
I wonder  whether QE still support NCPP format or other special
consideration needs to take into for opium's pp ?

regards

Hai-Ping
-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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