Re: [Wien] band structure

0 10.2# jatom, jtype, size of heavier plotting Did you change the first character? '0' to the corresponding atom? De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de mitra narimani

[Wien] band structure

Hi dear all I want to calculate the electronic properties of Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and substitute one of Sc atom by Np, for band structur calculation dont have problem, but when I want to characterize the s, p, d and f orbitals on band structure, the

Re: [Wien] band structure

Did you run the line with 'lapw2 -band -qtl, etc' Have you tried a simple system? because with 96 atoms it is hard to 'play' De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de mitra narimani

[Wien] band structure

Hi yes, I change the first character corresponding to different atoms and second corresponding to the s, p, d and f orbitals and change the size of heavier plotting but the band structure is the same as before and defult of wien. Note, my supercell has 96 atoms and calculations are carried out by