Good morning everyone, I tried to optimize a crystal structure by vc_relax, and found the cell parameter kept changing until it is optimum. However, the value of alat is always the same as the initial value. I think the alat value should be linear with the cell parameter since the system is a crystal. What is the relationship between alat and cell parameter? Thank you for your help,
Dongsheng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130517/f4fb4ce8/attachment.html