[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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