<div dir="ltr">Dear Sir,<div><br></div><div> 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?</div><div><br></div><div>with regards, </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 10 Aug 2024 at 20:29, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">You just did not read and understand my e-mail<br>
<br>
c66 = (c11-c12)/2 in hexagonal structures<br>
<br>
the required coefficent c14 for the C6 (CdI2) structure is not calculated by IRElast !!<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>]<br>
Gesendet: Samstag, 10. August 2024 15:18<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Query regarding elastic constants of SnSe2<br>
<br>
Dear Sir,<br>
<br>
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?<br>
<br>
<br>
On Sat, 10 Aug 2024 at 18:43, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a><mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
Please read your email carefully, and use the computer behind your eyes.<br>
<br>
"optimized by using spin polarization and nlvdw"<br>
"running command; run_lapw ..."<br>
<br>
Are these the same?<br>
___<br>
Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
On Sat, Aug 10, 2024, 07:50 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
Dear Sir,<br>
<br>
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<br>
<br>
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)<br>
<br>
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<br>
<br>
Please advice.<br>
<br>
with regards,<br>
<br>
<br>
<br>
On Sat, 10 Aug 2024 at 17:14, morteza jamal <<a href="mailto:m_jamal57@yahoo.com" target="_blank">m_jamal57@yahoo.com</a><mailto:<a href="mailto:m_jamal57@yahoo.com" target="_blank">m_jamal57@yahoo.com</a>>> wrote:<br>
When the sensitivity of elastic constant calculations ignores with respect to the order of fit.<br>
<br>
However from view point of theory, when the strain is small ( very small) , the optimized value for order of fit is 2.<br>
<br>
IRelast package checks sensitivity of elastic constants calculations to the order of fit and prints them.<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>