[Wien] [Wien2k Users] [Wien2k] Energy vs Volume curve for Delta Plutonium

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I am trying to replicate the results of Per Soderlind on delta Plutonium
(Physical Review Letters 2006). 

I did the calculations without spin polarization and without spin orbit
coupling as well with rkmax as 8.00, separation of core and valence states
as -6.0 Ry and number of k-points as 752. 

The SCF cycle converged and there was no problem in volume optimization as
well. 

However, the B(GPa) which I got was surprisingly very high compared to what
has been reported by Soderlind. It was 179 GPa which seems to be too high. 

Can anybody tell me what the problem is? 

Or my approach is totally wrong. 

Any suggestions. 

 

Suddhasattwa Ghosh 

 

 

 

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