[Wien] vol-opt prob of spin-pol hematite again

swati chaudhury swati at rcais.res.in
Sat Mar 22 14:43:01 CET 2008


Dear all Wien users,
                I want to strike volume optimization problem of spin-polarized hematite once more. Most probably my previous question was not clear. 
                Volume is optimized at ‘-2%’ in case of non-magnetic hematite calculation. But in spin-polarized case volume is not optimized even at ‘-12%’ using same input parameters as used in non-magnetic case. Please point out what problem is it and how can I rectify?
  Thanks in advance.
  Regards.
  Swati  
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