[Pw_forum] Re: from Srijan

[Srijan Kumar Saha]

  Respected Sir,


  Plz ignore the last mail.
  Before finishing, that had been mistakingly  sent.

  Thank you very much for your kind reply.
  I'm little confused.
  Why are you saying my material is metallic?????
  I have heard that LaMnO3 is AFM insulator.
  If I don't know about my compound much then
  how will I make a better input file????
  Is it only by trial and error method???? Or some
  specific rules are there???????????

  You are right.  It was a problem of pseudo potentials.
  I have changed those and getting  better convergence.
  But I took last pseudo pot from pwscf website.
  Why there is only one PP for Mn?????
  Is there any other source where from I can get ready made
  PP????????? Or I have to generate  pseudo potential
  myself????????

  With best regards,
  Srijan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061026/4105ad20/attachment.html>