[Wien] Interatomic potentials of two metals using Wien2k

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Wed Dec 8 13:44:50 CET 2010


Dear Wien2k users, 
There are a couple of papers on the calculation of interatomic potentials by
electronic structure calculations. I have two metals Ni and Ti and would
like to study its interactions at high temperature; T=1400 K for which I
wish to do by calculating ab initio the interatomic potentials for Ni-Ni,
Ti-Ti and Ni-Ti interactions. 
Can anybody suggest the way of doing this in Wien2k? What is the
methodology, in case it is possible in Wien2k? 
Thanks 
 
Suddhasattwa 
 
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