Dear all,I am doing the optimization with the surface slab of KFe2As2.When i use "run_lapw",it can be convergent with fc 20 in 21 cycles.And when i use "runsp_lapw",it doesnt converge in fc 20.I would like to know if spin polarization calculation is necessary for optimization.They both do the
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
Dear Prof. Marks,
Thank you so much. I will try it.
with regards,
On Thu, 28 Mar 2024 at 04:29, Laurence Marks
wrote:
> Look at the bond valence sum numbers produced by nn. They are are accurate
> as anything else if you have done proper minimisations of positions. For
> instance, put the
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?
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
Dear Wien2k users,
Is there any way to know the present oxidation state of an element
in a compound by using wien2k?
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
Look at the bond valence sum numbers produced by nn. They are are accurate
as anything else if you have done proper minimisations of positions. For
instance, put the below in a file which you make executable and run it. If
positions have not changed just the last line with $file changed to you
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