Care must be taken with R spacegroups since WIEN2k needs mixed lattice
parameters and atomic positions for them (hexagonal/rhombohedral) [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html
].
The cif files are not always specified with values having enough
precision.
Hi Oleg,
Thanks for the suggestion! Carefully reconsidering the path needed in
the Brillouin zone resolved the issue.
Best Regards,
Tristan
On 2019-03-27 7:43 PM, Oleg Rubel wrote:
> Hello Tristan,
>
> I see your difficulty. The generation of the k-path for unfolding is a
> bit tricky. For
Hi,
With so little information, we can not really guess at which step
you made a mistake. But maybe you chose the wrong option when
executing "x optimize". For a cubic system like Al you have to choose
[1] VARY VOLUME with CONSTANT RATIO A:B:C
FT
On Thursday 2019-03-28 15:23, Mansouri Tahar
For the E-vol curve you needgnuplot.
Make sure you have installed it on your Linux.
On 3/28/19 3:23 PM, Mansouri Tahar wrote:
Hello everyone
I am a new beginner using wien2k software.
To make initial training I have started optimizing Al " as an example".
I have run optimize volume,
Hello everyone
I am a new beginner using wien2k software.
To make initial training I have started optimizing Al " as an example".
I have run optimize volume, c/a-ratio for a cubic structure.
The calculation arrived at its end but no figure is plotted. I was
expecting to see the Energy vs Volume
Dear collegues,
based on our measurements of MOKE spectra, we think that the
magnetooptic off-diagonal permittivity in the file case.jointup has
opposite sign, as compared to the experiment. For example, in the case
of [001] magnetization, column Re_eps_xy in the file case.jointup has
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