dear list-users, I'm trying to run vc-relax or vc-md calculation on a mineral using pw.x, and my purpose is to investigate what kind of structrues it would evolve into upon applying a serise of pressures. I know that because of finite-size effect the transition pressure determined this way is meaningless. I just want to get the possible structures and then use total energy calculations for different phases to determine the transition pressures at 0K.
But firstly I need to make clear the following questions: (1) I think, for my purpose, I may need to use vc-relax, but what's the differences between vc-relax and vc-md method in the implementation because the PR dynamics is the same for both methods (am I wrong)? (2) Should I always set ibrav = 14 (trilinic system) for variable cell calculation? (3) Although in the manual INPUT_PW, tempw in &ION, press, wmass in &CELL are said to be used in MD runs, they also can be used in vc-relax runs (for controlling temperature), right? Thanks! Huiqun Zhou -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060219/889b9b08/attachment.htm
