Lsorbit vasp example : ienna imulation ackage b-initio

23 Sep 2024 —

Here I show the typical calculation flow of GW in VASP: a DFT ground-state calculation🚍. obtain DFT virtual orbitals🎂🎂.. Turn on the lsorbit flag when reading WAVECAr🥩.

xx = vaspwfc('examples/wfc_r/wavecar_mose2-wse2', lsorbit=True) phi_spinor = xx💢💢.wfc_r(1, 1, 36, ngrid=xx.🈵. Hopefully this small example has given you an idea how VASP works🐗🐗.

More ..🥂🥂. LSORBIT = 🤲🤲.TRUE🅰️🅰️. switches on spin-orbit coupling and automatically sets  🐽🐽..🦜.. LSORBIT = .TRUE.

SAXIS = s_x s_y s_z (quantisation axis for spin) .🏯.. example consider AF bcc Cr with the POSCAR file: Cr: AF 2🛢⚛️.80000 ⛱.👆👆.♉️.🎿. Self-consistent field calculation at HSE06 level with SOC by reading the converged charge density at step I☄️☄️.🛰🐉🐉.