Re: [Wien] how to choose the band indices in init_w2w of a parallel spin-polarized calculation

I would suggest starting by plotting the band structure and deciding which energy window you would like to get wannierized. For example, if we are describing sp3 bonding in GaAs or Si and would like to model the valence and conduction band, then I would ask for 4xN Wannier functions (4=1s+3p,

[Wien] how to choose the band indices in init_w2w of a parallel spin-polarized calculation

Dear all, i am doing the MLWF calculation of KFe2As2. and i wonder know how to set band indices. Here are the band data(They have two parts): spin up: TEMP.-SMEARING WITH0.00200 Ry -S / Kb = -1.23098122 -(T*S)/2 = -0.00061549 Chem Pot