Dear Friends,
?
For geometry opimization in PWSCF (QE) it mentioned in the manual that we have
to set calculation = 'relax'. If I set it, it will only relax the ions. But if
I have a system with vacuum cell and if I need to relax the ions as well as
vacuum cell, can I do it using PWSCF? If yes can any one tell me what I have to
set in calculation type? Thank you for your help.
?
Regards
?
Mahasin
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090806/6846ba65/attachment.htm
