Hi, We should take account this in the total energy. On the same time, we shall also get the vibrational frequency. I have implemented this with VASP. However, I am not sure how to achieve this in SIESTA.
Best wishes! Leila 发件人: hadi talebi [mailto:[email protected]] 发送时间: 2011年3月9日 19:35 收件人: [email protected] 主题: Re: [SIESTA-L] Zero Point Energy of Hydrogen 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
