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.