LNONCOLLINEAR tag

Supported only by VASP.4.5 and on. THIS FEATURE IS IN LATE BETA STAGE (BUGS ARE POSSIBLE).

Setting LNONCOLLINEAR= .TRUE. in the INCAR file allows to perform fully non-collinear magnetic structure calculations. VASP is capable of reading WAVECAR and CHGCAR files from previous non-magnetic or collinear calculations, it is however not possible to rotate the magnetic field locally on selected atoms.

Hence, in practice, we recommend to perform non collinear calculations in two steps:

• First, calculate the non magnetic groundstate and generate a WAVECAR and CHGCAR file.
• Second, read the WAVECAR and CHGCAR file, and supply initial magnetic moments by means of the MAGMOM tag (compare Sec. 6.12). For a non collinear setup, three values must be supplied for each ion in the MAGMOM line. The three entries correspond to the initial local magnetic moment for each ion in x, y and z direction respectively. The line

  
   MAGMOM = 1 0 0   0 1 0
  

  initialises the magnetic moment on the first atom in the x-direction, and on the second atom in the y direction. Mind, that the MAGMOM line supplies initial magnetic moments only if ICHARGis set to 2, or if the CHGCAR file contains only charge but no magnetisation density.