[Pw_forum] question about bands calculation

[lukethulin at netscape.net]

Hai-ping,

I don't think you're going about a band structure calculation correctly.  The scf calculation should only use automatic k-point selection of (4,4,4) or something like that.  The following nscf calculation needs you to input k-paths along high symmetry lines that vary by crystal structure.  What form of titania are you modeling, anatase, rutile?

Luke
  ----- Original Message ----- 
  From: lan haiping 
  To: pw_forum 
  Sent: Saturday, October 21, 2006 2:31 PM
  Subject: [Pw_forum] question about bands calculation


  Hi!

    i have a question about bands calculation .
   Just after finished a 'scf' calculation for tio2, i performed a series (about 5)  'nscf' calculations with  different k-grid paths. Except k-grid path, all settings are the same for these series ' nscf '  calculation.   
  In some nscf-output,  the values of "Highest occupied level and lowest unoccuped level"  are  found. But  these values are not found in the other nscf-output . I donot know what the reasons are related to . Morever, i also came to a calculation failed with complains "Too many eigenvalues are not converged".  

  Regards,
  hai-ping
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