[Wien] Pressure vs volume

[Dong YuHui]

Dear Neerja,
I think you want to know the cell volume under certain pressure, right? 
WIEN2k can not give you this information directly. In fact after you 
calculate the total energies of several volumes, eosfit will give you the 
values of E0, V0, B and Bp, then you can calculate the relationship of E 
vs p, then V vs p.
You can calculate the density according to the cell volume and the 
structure of the crystal you study.
Hopefully I do not misunderstand your question.

Wishes,

Yu-Hui Dong


 On Thu, 25 Sep 2003, Neerja wrote:

> Dear All,
> I got method for calcualting bulk modulus for any crystal structure.
> 
> Thanks a Lot....
> 
> Now problem is that using eosfit, we can calcualte bulk modulus, but...we
> want to calculate pressure corresponding to any density for example if
> ground state density is rho_0 and we want to calculate pressure for
> 1.1rho_0, 1.2rho_0 ......2.0rho_0, than for crystal structures (other tahn
> cubic)..what can we do..........using WIEN2k.
> 
> Thankyou in advance
> Sincerely yours
> Neerja
> 
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