Dear Isaac Wiafe Boateng Quantum ESPRESSO can calculate pressures at a given volume (or volumes at a given pressure) of a given crystal. Solid-state Physics books (and also wikipedia, afaik) teach how to calculate the bulk modulus by using the quantities listed above. I'm not aware of automatic calculations of the bulk modulus, I'm afraid you have to sweat the old way for calculating the results... HTH Giuseppe
On Friday, October 03, 2014 02:04:30 PM Boateng Isaac Wiafe wrote: > Dear All, > Could anyone please assist me in knowing how to calculate the bulk modulus of > an orthorhombic LaFeO3 system using quantum espresso suite? Thanks > > > Regards > Isaac Wiafe Boateng > > > ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012
