Dear Wien2k Users,
I am doing -SO calculation to calculate the optical properties.
In UG unser point number 9.1 it is mentioned that "Since SO may break
symmetry in certain space groups".
I run scf with 6x6x6 mesh and for electronic and optical properties I want
to increases the k-mesh.
Should I u
Thank you for your response.
If experimental data is available, I believe from what it has been said it
is better to use them, otherwise, one have to perform optimization.
I did one myself on ZnFe2O4 and found a value of the cubic lattice
parameter "a" not so close to experiment. also the interna
Differences between DFT lattice parameters and experiment are well known,
although smaller (as you have) is less common. (Maybe because you did not
use +U).
For "better" results, there are many methods one common being PBEsol. There
is a large literature on this. Of course, whether this is really
What better result do you expect ?
The Pearson data base has 99 entries for the same structure of ZnFe2O4 (as
well as some others)
the lattice parameter spreads from 8.1758 to 8.5186 A with a mean of 8.42 +-
0.06 A (some are most probably for different temperatures)
the free u parameter is rep
Dear Wien2k mailing list,
just thought I would share this, maybe someone can also benefit.
It has been brought up few times that the reason why the gfortran +
OpenBLAS are slower that ifort + MKL is the inability of the GNU
compiler stack to vectorize the math functions as opposed to the Intel
co
You can find many papers that use either approach. I considered this
somewhat tangentially in a paper on several semiconductor polymorphs
that were synthesized under different pressures. [1] We collected x-ray
absorption and emission spectra on thee polymorphs, and compared our
spectra to those
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