[Pw_forum] bulk modulus in orthorhombic structure

premlata pandit lataprem29 at gmail.com
Fri Nov 19 10:16:20 CET 2010


Dear PWSCF users

i wants to calculate equilibrium lattice parameter, bulk modulus in
orthorhombic structure.
i have calculated energies corresponding to different lattice constants, but
in ev.x program there is no option for orthorhombic structure.
so how to calculate bulk modulus and its pressure derivative in orthorhombic
structure?

Thanks in advance.


-- 
With Regards and Thanks
Premlata Pandit
Ph.d. Student
Barkatullah University
Bhopal 462 026  (M.P)
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101119/394783be/attachment.htm 


More information about the Pw_forum mailing list