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LORBIT

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LORBIT = 0 | 1 | 2 | 5 | 10 | 11 | 12
Default: LORBIT = None 

Description: LORBIT, together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written.


LORBIT RWIGS tag files written
0 required DOSCAR and PROCAR
1 required DOSCAR and lm-decomposed PROCAR
2 required DOSCAR and lm-decomposed PROCAR + phase factors
5 required DOSCAR and PROOUT
10 ignored DOSCAR and PROCAR
11 ignored DOSCAR and lm-decomposed PROCAR
12 ignored DOSCAR and lm-decomposed PROCAR + phase factors

Remark:

For LORBIT = 11 and ISYM = 2 the partial charge densities are not correctly symmetrized and can result in different charges for symmetrically equivalent partial charge densities. This issue if fixed as of version >=6. For older versions of vasp a two-step procedure is recommended:

  • 1. Self-consistent calculation with symmetry switched on (ISYM=2)
  • 2. Recalculation of the partial charge density with symmetry switched off (ISYM=0)

To avoid unnecessary large WAVECAR files it recommended to set LWAVE=.FALSE. in step 2

  • If LORBIT is set the partial charge densities can be found in the OUTCAR
total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.514   0.000   0.000   1.514
    2        0.123   0.345   0.000   0.468

Here the first column corresponds to the ion index , the s, p, d,... columns correspond to the partial charges for defined as

The are obtained from the projection of the (occupied) wavefunctions onto spherical harmonics that are non zero within spheres of a radius RWIGS centered at ion and the last column is the sum .

Note that depending on the system an "f" column can be found as well.

  • In case of collinear calculations (ISPIN=2) the magnetization densities are written to the OUTCAR
magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.245   0.000   0.245

Here the magnetization density (projection axis is the z-axis) is calculated from the difference in the up and down spin channel

  • In case of non-collinear calculations (LNONCOLLINEAR=.TRUE.) the lines after "total charge" correspond to the diagonal average

of the density tensor

which is determined from the projected components

of the spinor

Similarly, the lines after "magnetization (x)" correspond to the partial magnetization density projected onto the x direction and two additional entries "magnetization (y)", "magnetization (z)" are written for the y and z direction and are calculated from the three Pauli matrices

via

Related Tags and Sections

RWIGS, PROCAR, PROOUT, DOSCAR

Examples that use this tag


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