Any way to get the 3D band structure?  [SOLVED]

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

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Manishearth
Posts: 2
Joined: Wed Dec 04, 2013 9:32 pm

Any way to get the 3D band structure?

Post by Manishearth » Wed Dec 04, 2013 9:53 pm

Currently, my process for getting the bands is to set up nbands and the k-point circuit (negative kptopt), taking the EIG file that is generated, and then putting it through comp_bands_abinit2abinit.py. But this only gives a one-dimensional band structure along the circuit (i.e. a 2D plot).
Id like to get a 3D band plot. I suppose I could use a denser Monkhorst-Pack grid and then rearrange the points, but comp_bands doesn't leave information about the original k point in the dat file.


Is there any way to easily get a 3D band plot?

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: Any way to get the 3D band structure?  [SOLVED]

Post by gmatteo » Sat Jan 18, 2014 12:46 am

See

http://www.abinit.org/documentation/hel ... l#prtfsurf

and the input file

~abinit/tests/v6/Input/t14.in

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