[Wien] Query regarding elastic constants of SnSe2

[shamik chakrabarti]

Dear Sir,

            As other constants are near to the previous values reported in
literature (using VASP), there is a doubt regarding c44=c55, I have
obtained c55=4.368 while reporting data on c44=44.48. Any comments
regarding this?

with regards,

On Sat, 10 Aug 2024 at 20:29, Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> You just did not read and understand my e-mail
>
> c66 = (c11-c12)/2 in hexagonal structures
>
> the required coefficent c14 for the C6 (CdI2) structure is not calculated
> by IRElast !!
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamik15041981 at gmail.com]
> Gesendet: Samstag, 10. August 2024 15:18
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Query regarding elastic constants of SnSe2
>
> Dear Sir,
>
>            Initially the structure was optimized with nlvdw and spin
> polarization to check Ca intercalation voltage in it. Promising results
> were found. However, during elastic properties calculation I have taken the
> optimize structure a priori and run the command run_lapw. I guess, even if
> the initial structure was for spin polarized for non spin polarize
> calculation it should get the optimized structure while using the command
> run_lapw -ec 0.0001 -cc 0.0001 -fc 1.0 -min...what is your advice in this
> regard?
>
>
> On Sat, 10 Aug 2024 at 18:43, Laurence Marks <laurence.marks at gmail.com
> <mailto:laurence.marks at gmail.com>> wrote:
> 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<http://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
> <mailto: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<mailto:
> 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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>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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