Dear Xavier Sir,
Sorry, I understood my mistake in my phonon bands. I must go for higher
supercell distorted structures and the present bands are not the accurate one.
However, the rest queries are still looking for the answer.
PBE0 is good for optimization?From your experience how much time it
Thanks Sir for your valuable time for me.I will try to use PBE0. I am using
PBE0 first time and do not know how much time wien2k will take for it. I will
update here if I get an update.
Anyway, I have calculated phonon bands using PBESol for my two systems (one
showing zero bandgaps and
Here is a link towards a paper which treats such systems using GGA and
HSE06. Indeed, with GGA the band gap is nearly zero for some of them.
https://arxiv.org/pdf/1706.08674.pdf
The point is that it seems to me that it will not be too much
problematic although your band gap is zero if the
Could you give the chemical formula? It will really help answering your
question from my side.
Cheers
Xavier
Le 27/01/2018 à 14:34, chin Sabsu a écrit :
Dear Respected Xavaier Sir
Thank you very much for detailed explanation.
My system is not having any d-d interaction (no TM element) so I
Dear Chin S.
Your system is metallic from the point of view of DFT which is not a
surprise.
In your last calculation, which is the more accurate you simply catch
this fact ... In other words in your previous calculations you had 0.1
eV gap due to less kpoints and/or less accurate
Dear Stefaan Sir
Below are my updates:
A. For mesh sizeI got your point and in all different distorted structure (with
different inequivalent atoms) I am having the same number of electrons while
the number of inequivalent atoms are different. NE varies from 154 to 616(1x1x1
cell) to 4928
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