[Wien] Volume optimization of Sulphur

[shamik chakrabarti]

Dear Wien2k users,

                              I am also certain that I am not doing any
mistake in the formula  of Volume=a^2 c Sin 60. However, the V0 printed in
the window showing the fitted BM curve is coming much less than that
expected from  a^2 c Sin 60 . What could be the cause? Is it related to the
space group R_3 (space group no. 148)?

Looking forward to your reply eagerly.

with regards,


On Tue, 10 Mar 2020 at 13:11, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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