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
