hi reza,

              please post your .fdf so we can check it...

best regards,
  ----- Original Message ----- 
  From: Reza Kalantari 
  To: SIESTA-L@listserv.uam.es 
  Sent: Sunday, May 31, 2009 4:53 PM
  Subject: [SIESTA-L] Molecules Interaction suaitable basis set

  Dear All


  I use parallel version of Siesta for simulation of molecules interaction such 
as carbon nanotube and CO2 gas molecule but after 2 self consistent iterations, 
gradian and energy are NaN. I don't know what causes. I should mention that I 
don't use  PAO.BasisType which I think meaning Standard orbital. Please let me 
know about my problem with NaN energy and gradian. 

  Reza Kalantari-Nezhad 
  PhD. Student 
  AmirKabir University of Technology 
  Home: +98-21-77465193 
  Mobile: +98-912-7633204
  Mobile: +98-935-2578543

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