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LORBIT

LORBIT = .TRUE. | .FALSE. (VASP.3.2)
LORBIT = 0 | 1 | 2 | 5 | 10 | 11 | 12 (VASP.4.X and later)

Default    
LORBIT = 0 (.FALSE.)


logical integer RWIGS line in INCAR files written  
.FALSE. 0 line required DOSCAR and PROCAR file  
  1 line required DOSCAR and extended PROCAR file  
.TRUE. 2 line required DOSCAR and PROOUT file  
  10 not read DOSCAR and PROCAR file  
  11 not read DOSCAR and PROCAR file with phase factors  
  12   not supported  


VASP.4.6 behaviour:
integer RWIGS line in INCAR files written  
0 line required DOSCAR and PROCAR file  
1 line required DOSCAR and lm decomposed PROCAR file  
2 line required DOSCAR and lm decomposed PROCAR file + phase factors  
5 line required PROOUT file  
10 not read DOSCAR and PROCAR file  
11 not read DOSCAR and lm decomposed PROCAR file  
12 not read DOSCAR and lm decomposed PROCAR file + phase factors  


This flag determines, together with an appropriate RWIGS (see section 6.33), whether the PROCAR or PROOUT files (see section 5.21) are written. The file PROCAR contains the spd- and site projected wavefunction character of each band. The wavefunction character is calculated, either by projecting the orbitals onto spherical harmonics that are non-zero within spheres of a radius RWIGS around each ion (LORBIT=1, 2), or using a quick projection scheme relying that works only for the PAW method (LORBIT=10,11,12, see below). If the LORBIT flag is not equal zero, the site and l-projected density of states is also calculated.

The PROOUT file (LORBIT=2, written in VASP.4.4) contains the projection of the orbitals onto spherical harmonics centered at the position of the ions ( $ P_{Nlmn {\bf k}}\equiv \langle Y_{lm}^{N}\vert\phi_{n{\bf k}}\rangle$) and the corresponding augmentation part.

This information can be used to construct e.g. the partial DOS projected onto molecular orbitals or the so-called coop (crystal overlap population function).

If the projector augmented wave method is used, LORBIT can also be set to 10, 11 or 12. This alternative setting selects a quick method for the determination of the spd- and site projected wave function character and does not require the specification of a Wigner-Seitz radius in the INCAR file (the RWIGS line is neglected in this case). The method works only for PAW POTCAR files and not for ultrasoft or norm conserving pseudopotentials.

Restrictions: The VASP.4.6 parallel version has some restrictions: The site projected DOS is not evaluated in the parallel version in the following cases:

VASP.4.6, NPAR$ \ne$1, LORBIT=0-5 no site projected DOS


next up previous contents index
Next: NELECT Up: The INCAR File Previous: RWIGS   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at