LORBIT: Difference between revisions

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| 12 || ignored || {{FILE|DOSCAR}} and ''lm''-decomposed {{FILE|PROCAR}} + phase factors
| 12 || ignored || {{FILE|DOSCAR}} and ''lm''-decomposed {{FILE|PROCAR}} + phase factors
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===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 {{TAG|WAVECAR}} files it recommended to set {{TAG|LWAVE}}=.FALSE. in step 2.


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 15:28, 30 May 2018

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.

Related Tags and Sections

RWIGS, PROCAR, PROOUT, DOSCAR

Examples that use this tag


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