[Wien] Query regarding elastic constants of SnSe2

[shamik chakrabarti]

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