[Pw_forum] Help on bulk modulus calculation of an orthorhombic LaFeO3 system

[Giuseppe Mattioli]

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 ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à 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