[Wien] volume optimisation gives abnormal values

Chandrika rcais at cal3.vsnl.net.in
Fri May 26 12:39:12 CEST 2006


Hello Wien users,
When I optimised the volume of Si (cubic) with the known (experimental) value a =b = c= 5.4307, space gp 227 Fd3m and RMT 1.76, I get the optimised lowest energy value at vol +118%. My cell size has increased to 7.05 Ang!
This looks abnormal. Could anyone suggest what could have gone wrong?
Thnk you for your help,
Regards,
Chandrika
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