I can only guess. It will help if you put your case.in0,1,2 and struct &
klist somewhere I can reach them. I am hardly going to steal them!
N.B., you should relax the base 15x1x1 positions first.
---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations
Dear Professor Laurence Marks,
* I returned the mixing parameter value back to 0.2, thanks a lot for the
comprehensive explanation in "Mixing for Dummies";
* I set the new values of the spheres using setrmt –a
Ba:2.10,Ti:1.78,O:1.61 ;
* Then I copied the case.struct_setrmt file to case.structure
Did you follow my suggestion and not use -it? It appears that you did not.
I would not use it until :DIS is less than 0.05, and perhaps not even then.
You are still being incomplete about the information you provide:
On Tue, Apr 2, 2024 at 1:34 AM Natalia Andreeva wrote:
> Dear Professor Laurenc
Dear Professor Laurence Marks,
Thank you very much for your reply. I will try to reveal the question
of what I use for the calculation.
* The error occurs immediately when the first calculation cycle has not yet
completed.
* No, I don't use runsp, the vacuum value is 25au and RMT=5.20
* I have a s
I am trying to calculate a sufficiently large 2x3x15 supercell based
on a tetragonal barium titanate (BaTiO3) cell. In this calculation, I
create an oxygen vacancy and a surface. The calculation is successfully
Sufficiently large ??? I'd say, it is MUCH too large.
2x3 ?? either use 2x
You have not provided enough information for a full diagnosis. When does
this occur, right at the beginning? Are you using runsp? How much vacuum?
What RKMAX? Do you have ELPA? What version of Wien2k? K-points?
Minimisation? Which iterative? When are you using the iterative, in the 2nd
cycle?
Some
Dear Win2k users,
I am trying to calculate a sufficiently large 2x3x15 supercell based on a
tetragonal barium titanate (BaTiO3) cell. In this calculation, I create an
oxygen vacancy and a surface. The calculation is successfully initialized
with the parameters of atomic spheres equal to Rmt(Ba)=
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