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Re: Re: [abinit-forum] Bandstructure of VN rocksalt phase


Chronological Thread 
  • From: <ilukacevic@fizika.unios.hr>
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] Bandstructure of VN rocksalt phase
  • Date: Wed, 24 Jun 2009 08:10:18 +0200 (CEST)

Dear Aldo,

Since I want to see how the bandstructure evolves with pressure and rocksalt
structure is so simple (only one free parameter), there's no acell
optimization; there's one to one correspondence between acell and pressure.
Everything else is converged, there's enough bands and all the calculations
were finished with no warnings and comments.
But I only used TM LDA psps sofar. The reason is that authors from the given
reference (C. Stampfl et al., PRB 63, 155106 (2001)) used LDA (but as you
said,
maybe they used some other LDA psp beside TM). I will follow your advice and
try with some other LDA psp.

I'll be in touch.

Thanks!

Igor Lukacevic



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