[Wien] Query regarding elastic constants of SnSe2

[Laurence Marks]

Please read your email carefully, and use the computer behind your eyes.

"optimized by using spin polarization and nlvdw"
"running command; run_lapw ..."

Are these the same?
___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Aug 10, 2024, 07:50 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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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