Hi,
I am wondering if there is a simple way to get the correct band energy orderin out of VASP output files. I mean, can I figure out from the output whether two bands 'touch' at a particular kpoint or whether they cross?
Thank you!
band structure: getting the correct band ordering
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alpha
band structure: getting the correct band ordering
Last edited by alpha on Fri May 24, 2013 11:29 pm, edited 1 time in total.
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nulakani
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band structure: getting the correct band ordering
u can do it by manually taking all the band energies from the EIGENVAL file
Last edited by nulakani on Mon May 27, 2013 6:54 pm, edited 1 time in total.
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tlchan
band structure: getting the correct band ordering
You can plot the wave functions around the crossing point in the band structure. The wave functions belonging to the same band should have certain features preserved, such as the symmetry of the wave function.
Last edited by tlchan on Wed May 29, 2013 4:15 am, edited 1 time in total.