The ABINIT Users Mailing List ( CLOSED )

[hyello25@gmail.com]

Dear Abinit users:
  Another question confused me fo ra long time. May need your help again.
  When I do the cell optimizetion, I first modify nuclear 
position(optcell=0), then do full optimization of cell geometry(optcell=2). 
Is it right?
  And if dont't use optcell=2(full optimization of cell geometry), after I 
modify nuclear position(optcell=0), for optimization of volume 
only(optcell=1) and constant-volume optimizationof cell geometry(optcell=3), 
which one I should do first? (I try both, the results are different. )

  Best Regards,


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G.R Qian
Physics Dept. NJU CN
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