Dear Lyudmila Sir,
To remove the confusion I am sending the struct
file which have been used in our simulation. I have good results as far as
the volume optimization curve is concerned. However, while calculating the
lattice parameters using the formula V = a^2 c sin60 I got the low value of
lattice parameters. My query is
(1) Whether I have done something wrong in the formula itself?
(2) While GGA is better than nlvdw in this case?with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
S_Vopt_initial.struct
Description: Binary data
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