The results will of course depend on the way you arranged the 2
impurities in the 2x2x2 cell.
Did you arrange them in the same way as they would be arranged in a
doubled 1x2x2 supercell ??? (use supercell 2x1x1 starting from 1x2x2 and
compare the resulting arrangement of your impurities).
Hello everyone We are trying to calculate electronic properties of super
cell structures for a specific doping percentages. Where the unit cell is
from zinc blend space group with four atoms each anion and cation total 8
atoms for and a doping concentration of 6.25%. We have tried with two
Dear Laurence Sir,
Thank you so much for your response. It clears my
doubt.
with kind regards,
On Wed, 11 Mar 2020 at 12:03, Laurence Marks
wrote:
> You must use the same functional, RKMAX*min(RMT) (be careful), comparable
> k-pt density.
>
> _
> Professor
You must use the same functional, RKMAX*min(RMT) (be careful), comparable
k-pt density.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Mar 11, 2020, 01:17 shamik
Dear Wien2k users,
If I want to calculate the formation energy of A
from the reaction B+C=A by the formula E(A)-E(B)-E(C) should I have to
simulate all the three components by the same correlation i.e. either by
GGA or by nlvdw (same correlation for all the components)
OR
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