[Wien] Smooth variation of energy-volume curve in AFM configuration

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

An 8-atom supercell is used in AFM configuration (case.inst changed
accordingly) for total energy with 12000 k-points. The following commands

 

Runsp_lapw -cc 0.001 -ec 0.00001 -in1ef -i 400 -p 

Runsp_lapw -cc 0.001 -ec 0.00001 -so -i 400 -p

Optimize.job 

 

were completed. The atomic volume very well matches with the experimentally
known value; the variation of energy vs volume is not very smooth. 

Can anybody suggest ways for making the energy-volume curve smooth. 

 

Thanks 

Suddhasattwa 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120501/ada7edc7/attachment.htm>