[Wien] NAN in outmat

[Joo Yull Rhee]

I think the "NaN" problem is most likely due to the local orbitals in the spin-orbit calculations. Turn off the local-orbital calculations.

Joo Yull Rhee
  -----Original Message-----
  From: wien-admin at zeus.theochem.tuwien.ac.at [mailto:wien-admin at zeus.theochem.tuwien.ac.at]On Behalf Of Chukwuemeka Okoye
  Sent: Monday, September 01, 2003 6:56 PM
  To: wien at zeus.theochem.tuwien.ac.at
  Subject: Re: [Wien] NAN in outmat


  Dear Torsten,


  Thank you for your response. I am using P4, Intel. I have tried to recompile optic with option -O0 as you suggested but I still have the problem of NAN in outmat.
  What is worrisome is that it gives results for one compound and NAN for another .

  Your help will be appreciated.

  Emeka



  Chukwuemeka M. I. Okoye,

  Department of Physics and Astronomy,

  University of Nigeria,Nsukka,

  Enugu State,NIGERIA

  234-042-771611



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