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
