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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