LORBIT VASP : Effect of ISYM tag on Partial Density of States (VASP ...

23 Sep 2024 —

(not INCAR because NBANDS can be changed by vasp run) !! (case 2) SOC calc ... TRUE. !! LDOS (LORBIT=11 necessary) !! assuming LDOS calc using a fine k ....

post-dos: Post-processing calculation from existing WAVECAR to determine the density of states, using NPAR = 1, LORBIT = 0, and RWIGS = 1.0 for all atoms. post- .... ... VASP/6.1.0.28012020-nsc1-intel-2018a-eb for i in 5.1 5.2 5.3 5.4 5.5 5.6 5.7 ...

LORBIT=11. Submit the job with.

sbatch run.sh. and wait for it to finish .... For LORBIT >= 11 and ISYM = 2 the partial charge densities are not correctly symmetrized and can result in different charges for symmetrically equivalent ....