[Wien] [Wien2k User Group] Volume optimization of Zirconium

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I was trying to find the energy curve of alpha-zirconium. 

Initially I did the SCF calculation without so coupling. I saved SCf; then
did the SCF with so coupling. I uncommented x dstart  

There was a slight change in the ENE value in the case.scf file. 

I chose option 2 in the volume optimization since alpha-zirconium is hcp. 

I tried to vary the c/a ratio from -25 % to +25 % 

There seems to be a lot of scattering in the curve and B is negative!!!!

 

There is something wrong in the calculations I guess. 

Please suggest 

Thanks and with regards

Suddhasattwa Ghosh 

 

 

 

 

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