..from a Fe ..
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Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sun, Jun 7, 2020, 17:44 Laurence Marks wrote:
> To get it to converge, you need to have a sensible model
To get it to converge, you need to have a sensible model [1]. Ta
substitution for Ti in STO is a n-type semiconductor. Think it through.
If a small structure like this takes "too long", you need more resources.
[1] Someone recently sent me a structure which would not converge. It had a
H atom 1
RMTs are Sr:2.05, Ti:1.70, Ta:1.80, O:1.55. For your reference,
structure file is attached.
6 k points in IBZ (ndiv:3, 3, 3), simple GGA calculation.
**"With expected RMTs for STO I don't expect rkmax=5.5 to be adequate"**
Yes Dr. Marks, I agree with you. 6.5 would have been ok. But i need
You are still not providing information. With expected RMTs for STO I don't
expect rkmax=5.5 to be adequate, and 4.0 is silly. I think your chemistry
is wrong as well.
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Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought",
Hello Dr. Marks,
I could not explain myself due to 40 kb size limitation. I want to
calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
(3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for
neutral supercell (Ta in +4 OS). Then did force convergence and
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