分类：
2011-05-29 18:00:11
| to include SOC, please 1) add the following lines to INCAR LNONCOLLINEAR=.True. LSORBIT=.True. SAXIS = # please give the spin quantization axis here, like 0 0 1 for the z-axis) MAGMOM= # please give a triplet of numbers for each atom here, and please have a look at the manual (chapter non-collinear calculations and spin-orbit tag) on how the direction of the magnetic moments has to be defined with respect to the spin-quantization axis) LORBMOM=.True. ISYM= -1 2) don't forget that you may have to re-compile vasp without any of the precompiler (CPP) flags set: -DNGXhalf, -DNGZhalf, -DwNGXhalf, -DwNGZhalf , as necessary for non-collinear runs in general |
