Yes, this is one way of trying it. It may not always work, as the
moments may change back (either because of the interstitial, which you
cannot flip by this), or because it does not want to be in this state.
You can also try directly in case.inst to select a configuration and
hope it survives
Thanks.
On Tue, May 17, 2016 at 12:17 AM, Peter Blaha
wrote:
> Yes, this is one way of trying it. It may not always work, as the moments
> may change back (either because of the interstitial, which you cannot flip
> by this), or because it does not want to be in this state.
>
> You can also try
Regarding the matlab error, that is probably something Dr. Rubel would
need to look into. It might have something to do with the eps variable
that is used (on line 60). I don't see it defined in a preceding line.
The .klist_band should be created just like before a band structure
calculation
In addition to Dr. Abo suggestions: Generation of the k-path for unfolding can
be tricky. It is generated keeping in mind the k-path you aim for the plot
after unfolding + k-points that are not explicitly on the path, but can
contribute there after unfolding. For instance, is you aim for the pat
Thanks a lot Gavin and Oleg.
Following is the ubs_dots.m file which I downloaded and ran in Matlab and got
the error. To understand the unfolding/folding concepts and be able to use it,
it seems I need more of knowledge. Will come back to you when I can frame the
question much more precisely.
Dear all, i went ti ask about alliage AB1-xCx "cubic structure",when i do
mini-position i can't look the cubic structure in X-crysden, it means i
look just some atoms and i can't look all the number of atoms in the
crystal cell.
please help me.
___
Wien
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