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

Wed Nov 16 16:37:58 CET 2022

I see. Thank you.

From: m_jamal57 at yahoo.com <m_jamal57 at yahoo.com>
Date: Tuesday, November 15, 2022 at 9:22 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>, Park, Ken <Kenneth_Park at baylor.edu>
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I was able to verify the crash using e=0.3 for C44 with -set-TOL option as:

sgroup -wi tio2r.struct -wo tio2r.struct_sgroup -set-TOL=0.001

And then
cp tio2r.struct_sgroup tio2r.struct

With best,
Morteza
On Tuesday, November 15, 2022, 08:28:44 PM GMT+3:30, Park, Ken <kenneth_park at baylor.edu> wrote:

I don’t know which strain energy you are referring to by C11.

Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no issue in energy.

Here are the requested energy values at zero strain:

For C11-C12 (T to O),

-4018.09120388

For C33 (T to T),

-4018.09118114

For C66 (T to O),

-4018.09118114 (As stated in the other email, I was able to calculate the e=0 in O to get -4018.09271499)

By the way, were you able to verify the crash using e=0.3 for C44?

From:m_jamal57 at yahoo.com <m_jamal57 at yahoo.com>
Date: Monday, November 14, 2022 at 10:06 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>, Park, Ken <Kenneth_Park at baylor.edu>
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2

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:

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:
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With best,
Morteza

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