[Wien] Rhombohederal Structure-Boron

[Neerja]

		!!!!!!IMPORTANT!!!!!!
Our Problem is that, we want to find cold pressure and bulk modulus for
differnet crystal structures..


Dear All,
I did all calculations for boron (rhomohederal structure). 
Step I instgen_lapw, II: init_lapw III: run_lapw

after this, we get vol of unit cell (V) and energy (E) in Rydberg.

we can calculate Pressure by a general formula P = -dE/DV

and after doing calcuation for pressure for two and three sets of volume,
we are trying to find bulk mudulus manully by using this relation 
K = V*(dP/dV)

In cae of Boron, we are getting a value 12 times from actual value of bulk
modulus.
Kindly suggest us, in what step, we are going wrong ????

Sincerely yours
Neerja



+++++++++++++++++++++++++++++++++++++++
Neerja			             
Post Doctoral Fellow
Pulsed Power Group
Institue of Plasma Research (IPR)
Bhat, Gandhinagar - 382 428, Gujarat  
Ph:079-3969001(1-15,31-35)Ext. 308 
Alt. E-mail:neerja_kaku at yahoo.com

RESIDENCE:
4, Ruswi Park, IPR quarters
SWI Park Co-operative Society, 
Ghatlodia, Ahmedabad - 380061, Gujarat
Ph: 079 - 749 0209
+++++++++++++++++++++++++++++++++++++++