On 21/10/17 12:59, Madhurya Chandel wrote:
Respected QE Users
1)I have a doubt that how to choose the number of K point for band
structure calculation using Xcysden K path selection?
Hello,
I also recommend trying the seekpath online tool
<http://materialscloud.org/tools/seekpath/input_structure/>, it is a bit
easier than xcrysden to use for this task, as it also suggests a
possible choice of path. The number of points is free, but you have to
take it large enough that the bands look smooth and not jagged. Also the
continuity analysis done by bands.x may not work if too few points are
present. Note that if you use the tpiba_b or crystal_b format for the
points, you only need to specify the path high-symmetry turning points,
and the number of k-points in between (check the manual)
2) while doing the band structure calculation how to chose Fermi
energy (= eV), deltaE and reference energy? Do these values affect
the band structure plot?
They do not, it is just a rigid shift. It is customary to shift the
bands so that the Fermi energy is at zero. Of course, if your material
is an insulator there is not Fermi energy, if you have empty bands you
can take it in the middle of the gap (average of highest occupied and
lowest unoccupied energy levels). All these values are printed at the
end of any SCF and NSCF (not BANDS) calculation, check the output file.
hope this helps
Thanking you
With regards
*Madhurya Chandel*
*Research Scholar
*
*Department of Chemistry
*
*BITS PILANI, GOA campus
*
*+91-7507546773*
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
Lorenzo Paulatto - Paris
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
