Hi I do not know where we should account this app. I mean in total energy or other properties?
Regards On 9 March 2011 13:53, leila <[email protected]> wrote: > Dear all, > > I am doing some calculations on H property in metal. As we know, H has much > smaller mass in comparison with the metal, for instance, Fe. The zero point > energy (ZEP) should be taken into account for accuracy. Could anyone tell me > how can I set the input file to do a calculation of ZPE of the hydrogen atom > in a Fe bulk (for example, at the tetrahedral interstitial site)? > > > > Any help is welcome. Thanks in advance! > > > > Best wishes! > > Leila > Hi
