[Wien] Problem in volume optimization
Subhra Kulshrestha
kuls_gwl2 at yahoo.com
Fri Apr 24 09:33:19 CEST 2009
Respected Sir,
I have defined the structure of SmSe by giving the experimental lattice constant and using RMT 2.86 and 2,64 for Sm and Se respectively and run the SCF. When I try to optimize the volume using "optimize (V, c/a) , I used the values -10,-5,0,+5,+10% for compression and after edit optimize.job followed by run optimize.job, no error is reported but in visualization of E vs V curve it only shows the volume of SmSe_scf.scf and SmSe_vol_-10.0.scf while it should have all the five values -10,-5,0,+5,+10% that are used for compression.
Kindly help,
Regards,
Subhra
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