Hi,
Yes, my fix was not correct. The bct and bco lattices are special cases
and are also discussed in literature.
While the direct lattice vectors in bct have all the same length, the
reciprocal lattice is face-centered tetragonal and thus they have
different length. Nevertheless as far as I
Thank you Prof. Marks, yes the composition is same & also the k-points are
same. For 10% uncertainty I would go and complete the calculation for
structure 2.
On Tue, 19 Mar 2024 at 22:07, Laurence Marks
wrote:
> Assuming that the composition is the same and the technical parameters are
> compara
Assuming that the composition is the same and the technical parameters are
comparable, I would say that there is a 90% probability that the one that
converged in 25 iterations is lower in energy -- and a 10% uncertainty.
---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scho
Dear Wien2k users,
I have a basic question regarding convergence
achieved in structural model. If we see that one type of structure (with
definite space group symmetry) converge smoothly with much less number of
iteration ~ 25 iterations while another type of structure with
n=3 l=2 is not the M_2,3 absorption edge,
please check a textbook on the notation of the X-ray absorption edges
(3d states of Fe are in the valence band anyway !)
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that yo
Dear Prof. Peter Blaha,
I think I found another issue with kgen -1 mode especially concerned with
I4/mmm symmetry.
As previously mentioned, the '-1' mode of kgen generates uneven k divisions, as
you rightly pointed out. However, I've observed potential issues with the
weight of the uneven k
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