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Rare Earth Troullier-Martins Pseudopotentials


Chronological Thread 
  • From: hwlalves@ufsj.edu.br
  • To: forum@abinit.org
  • Subject: Rare Earth Troullier-Martins Pseudopotentials
  • Date: Mon, 11 Aug 2003 17:14:53 +0200

Is there anyone who can give me any hints about how to construct Rare Earth
(open f and d shells) Troullier-Martins pseudopotentials by using the fhi98PP
code? I have tried to construct the Pr ones including the semicore 4f
electrons
but, I am in trouble in the definition of the core radii .... When I use s or
p channells, a lot of warnings concerning such definition appears. As a
consequence, a lot of ghost states are detected in the pswatch program and I
am not be able to correct them. Thanks in advance.

Horacio W. Leite Alves




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