[Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

[m_jamal57 at yahoo.com]

 I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)

Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?

In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we found C44=122.3 GPa for TiO2(Rutile).

With best,
Morteza
     On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken <kenneth_park at baylor.edu> wrote:  
 
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Prof. Jamal,
 
Thank you for your reply. I just emailed you with the requested files. I also have included *.outputeos, which was used to calculate the elastic moduli at 0 GPa.
 
Sincerely,
 
Ken
 
  
 
From:Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Morteza Jamal via Wien <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, November 14, 2022 at 4:22 AM
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Cc: m_jamal57 at yahoo.com <m_jamal57 at yahoo.com>
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
 
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01).

Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar and zip files till check them (m_jamal57 at yahoo.com)

Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&reserved=0

https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3D&reserved=0


With best,
Morteza
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