[Pw_forum] DOS and PODS analysis
madhurya.svnit at gmail.com
Wed Feb 21 08:29:13 CET 2018
I have checked in the forum but still, have some doubt.
Recently I was doing charge density and different charge density plot for
bimetallic interface made from the four-layer slab in Quantum Espresso 6.1.
So while plotting in the xcrysden I was changing the rendered and isoline
value in the given range. On what basis we can confirm that the plot which
we are getting is correct? Is there any specific condition for that or we
have to plot as per the expected outcome?
Second doubt is after getting DOS, PDOS and band structure plot from
Quantum espresso 6.1 it is giving the output file in two-three subfiles not
in a combined file so how to merge the file? when we are looking for the
overlapping. So how we can confirm that there is charge transfer or not
e.g. metal-graphene interface? Above the Fermi level is conduction band(+ve
side) and below Fermi level valence band(-ve side) is it correct? When
there is shift or overlapping in total dos due to each orbital how we can
say there is charge transfer?
Any suggestion is very appreciated.
*Research Scholar *
*Department of Chemistry *
*BITS PILANI, GOA campus*
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