Dear all, As First, Thank you to all helping me in previous questions. I have some basic doubts in extending QHA calculations.
1) Is QHA implementation with pwscf is up to primitive orthorhombic only??? Now i want to calculate QHA properties for body centered orthorhombic structure. Recently i have seen several literature for different crystal structure. please suggest me in that point 2) I want to calculate lattice parameters, bulk modulus w.r.t Temperature , Thermal expansion coefficient and Grunessian parameter using QHA. Is there any tutorial or basic i/ps for those calculations??? If possible please explain me for cubic structure. Thanks in advance with regards S.Appalakondaiah Research scholar University of Hyderabad India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120725/97aaf0e9/attachment-0001.htm
