[Wien] Query regarding elastic constants of SnSe2

[shamik chakrabarti]

Dear Sir,

           I have used the optimized structure of SnSe2, which is optimized
by using spin polarization and nlvdw. Now, this optimized file is used as
an input for set_elast_lapw. I have used the running command; *run_lapw -ec
0.0001 -cc 0.0001 -fc 1.0 -min*

I have obtained the following values of elastic constants; c11=90.8145,
c12=23.8215, c13=18.9015, c33=21.961 & c55=4.368 (I have considered fit 2)

However, the elastic constants reported in the literatures are;c11=111,
c12=33.39, c13=33.08, c33 = 22.63, c44=44.48, c66= 38.80

Please advice.

with regards,



On Sat, 10 Aug 2024 at 17:14, morteza jamal <m_jamal57 at yahoo.com> wrote:

> When the sensitivity of elastic constant calculations ignores with respect
> to the order of fit.
>
> However from view point of theory, when the strain is small ( very small)
> , the optimized value for order of fit is 2.
>
> IRelast package checks sensitivity of elastic constants calculations  to
> the order of fit and prints them.
>


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