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

[Morteza Jamal via Wien]

 Thanks. I will check and inform you.
With best,
Morteza
     On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken 
<kenneth_p...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Morteza Jamal 
via Wien <wien@zeus.theochem.tuwien.ac.at>
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
Cc: m_jama...@yahoo.com <m_jama...@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_jama...@yahoo.com)

Please see:
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With best,
Morteza
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