[Wien] Accuracy test
santhy kathirvelu
k_santhy79 at yahoo.co.in
Mon Jul 16 12:56:45 CEST 2007
Dear wien2k users,
I am trying to find the enthalpy of formation AmBn system. For that I need the energy of AmBn, A and B system. Is this the condition, I have to choose RMT for A and B. Then does the accuracy test for RKMAX and K-point. My doubt is that first accuracy test should be done AmBn and then applies those value to A and B or vice versa.
Because when I tried for FeTi system, RKMAX obtained from AmBn is not suitable to Fe-BCC system.
Thank you in advance.
Regards,
Santhy Jaiker
---------------------------------
Why delete messages? Unlimited storage is just a click away.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070716/01ebf48e/attachment.html
More information about the Wien
mailing list