LORBITALREAL: Difference between revisions
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This is done by performing a Fourier transform of the orbitals to real space. Then the real part of the orbitals is transformed back to reciprocal space and the resulting orbitals are orthogonalized. | This is done by performing a Fourier transform of the orbitals to real space. Then the real part of the orbitals is transformed back to reciprocal space and the resulting orbitals are orthogonalized. | ||
If many degenerate orbitals are present, taking the real part can lead to linearly dependent orbitals. One can ensure that this problem does not occur by running the mean-field calculation starting from the {{FILE|WAVECAR}} file with tags {{TAG|ALGO }}=SUBROT and {{TAG|LORBITALREAL }}=.TRUE.. | If many degenerate orbitals are present, taking the real part can lead to linearly dependent orbitals. One can ensure that this problem does not occur by running the mean-field calculation starting from the {{FILE|WAVECAR}} file with tags {{TAG|ALGO}}=SUBROT and {{TAG|LORBITALREAL }}=.TRUE.. | ||
== Related tags and articles== | == Related tags and articles== | ||
{{TAG|SUBROT}} | {{TAG|SUBROT}} | ||
Latest revision as of 12:52, 8 April 2022
LORBITALREAL = .TRUE. | .FALSE.
| Default: LORBITALREAL | = .FALSE. |
Description: LORBITALREAL forces VASP to make the orbitals real-valued at the Gamma point and the Brillouin zone boundary.
This is done by performing a Fourier transform of the orbitals to real space. Then the real part of the orbitals is transformed back to reciprocal space and the resulting orbitals are orthogonalized.
If many degenerate orbitals are present, taking the real part can lead to linearly dependent orbitals. One can ensure that this problem does not occur by running the mean-field calculation starting from the WAVECAR file with tags ALGO=SUBROT and LORBITALREAL =.TRUE..