[Pw_forum] atomic energy levels in pseudopotential generation

Paolo Giannozzi giannozz at democritos.it
Tue Nov 9 18:26:16 CET 2010


Maosheng Miao wrote:

> your number is different to mine. Could you post the input file for Rh and Ir?

&input
   atom='Rh',
   config='[Kr] 4d7.0 5s2.0 5p0.0',
   dft='PBE'
/

&input
   atom='Ir',
   config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
   dft='PBE'
/

-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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