Lsorbit vasp example

For SOC calculations LSORBIT tag works fine, but this tag will not work with the normal vasp setting in the makefile.. ... LSORBIT = TRUE #スピン軌道相互作用を考慮するか(def:FALSE) # MAGMOM = 2.0 -2.0 2.0 #各原子の初期磁気モーメントを指定(def:CHGCARから)読み取れ .... LSORBIT = True switches on spin-orbit coupling (SOC) [1] and automatically sets LNONCOLLINEAR = True.

It requires using vasp_ncl.. 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..

The process of SOC calculation is described below. 1.

First do the normal optimization 2. Then make the normal DOS calculation. 3. From there make the SOC ....