[Wien] warn: Klist has changed and result of Integration should be...

NAJMEH SOLTANI naj23s at yahoo.com
Tue Jan 9 11:58:40 CET 2007


Hi Dear  all,
  In LaCrO3 orthorombic structure, I performed nonmagnetic calculations. I found a warning like what happened for Mr. felix Martines. It is in my first scf iteration in the scf file which has been written "klist has changed" and is not repeated anymore. I think it is the same as his warning. but, second warning in my eight scf is "result of integration 86.00148 should be 86.00000". for the second error (a large difference), I have read in the mailing list that I should use broadening method (GAUSS or TEMP, 0.002). should I pay attention to this warning ?  In which file should I put Gauss or TEMP?
  Regards,
  Najmeh Soltani

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