Hi forum users! I am a novice in using this package and would appreciate if someone could help me understand the instruction in /examples/example03
1 I understand that the task of this example is to find the minimum geometry. but how does it decide to to put the molecule in a box of side 12 bohr? where does 12 come from? Do we have to assign ibrav to zero whenever we want to optimize the geometry of an electronic system? 2 How do you decide to set ecutwfc to 24? /Doc/INPUT_PW.txt just says that it is a cutoff energy for wavefunctions. I have no clue how much it should be 3 How do you set the x-component of the atomic position of carbon to be at 2.256 and all the other one to be zero? If you can guide me to a file or a link which explains these kind of questions, it would be great Thanks Amin -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/03d4c66c/attachment.htm
