[Pw_forum] Regarding QHA calculations

[Kondaiah Samudrala]

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
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