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QuantumATK => General Questions and Answers => Topic started by: rvgr on December 11, 2014, 11:44

Title: script for bandgap
Post by: rvgr on December 11, 2014, 11:44

i have edit script for band gap but its doesn't show any result.
i upload script

Title: Re: script for bandgap
Post by: Umberto Martinez on December 11, 2014, 16:28

that is beacuse you do not save anything.
Not sure how you created that file but you miss a line like:
nlsave("analysis.nc", bandgap)

not that "your" bandgap is actually the bandstructure analysis.
you calculate the band gap FROM the bandstructure
http://quantumwise.com/forum/index.php?topic=3164.msg14532#msg14532

Title: Re: script for bandgap
Post by: rvgr on December 15, 2014, 10:03

i don't get point where i am wrong, pls help me to find out band gap.

Title: Re: script for bandgap
Post by: Umberto Martinez on December 15, 2014, 13:35

now you do not print anything.
your script should be something like:

Code

...
nlsave('C:/Users/Lenovo/.vnl/example_project_2014.0/zigzag.nc', bandstructure)
#bandgap
ind_gap = bandstructure._indirectBandGap() .inUnitsOf(eV) 
print ind_gap

Note that you can calculate the gap form the bandstructure even though you have already run the analysis.
In that case run:

Code

bandstructure = nlread("zigzag.nc", Bandstructure)[-1]
#bandgap
ind_gap = bandstructure._indirectBandGap() .inUnitsOf(eV) 
print ind_gap

cf. nlread, nlsave and bandstructure entries in the Reference Manual (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/index.html)

Title: Re: script for bandgap
Post by: kishor on December 16, 2014, 08:31

i edit script but its does not show anywhere, where does it print  bandgap?