PHON NWRITE: Difference between revisions
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Description: {{TAG|PHON_NWRITE}} | Description: {{TAG|PHON_NWRITE}} | ||
determines how much output is written to the {{FILE|OUTCAR}} file when computing the phonon dispersion {{TAG|LPHON_DISPERSION}}=.TRUE. | |||
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! PHON_NWRITE !! Description | ! PHON_NWRITE !! Description | ||
|- | |- | ||
| 2 || For each q | | 2 || For each q point, write the same as 1 and then the phonon modes with the displacement of each atom in the three cartesian directions per line | ||
|- | |- | ||
| 1 || For each q | | 1 || For each q point, q-point coordinates are written in one line and the phonon frequencies are written one branch per line in different units. | ||
|- | |- | ||
| 0 || No phonon output is written to OUTCAR | | 0 || No phonon output is written to OUTCAR | ||
|- | |- | ||
| -1 || For each q | | -1 || For each q point, only a single line is written containing q-point coordinates and frequencies. | ||
|- | |- | ||
| -2 || For each q | | -2 || For each q point, q-point coordinates and frequencies are written in separate blocks and frequencies are reported in different units. | ||
|- | |- | ||
| -3 || Like -2, but in addition, the phonon eigenvectors are written for each q | | -3 || Like -2, but in addition, the phonon eigenvectors are written for each q point. | ||
|} | |} | ||
{{NB|mind| Only available as of VASP 6.3.2.}} | {{NB|mind| Only available as of VASP 6.3.2.}} | ||
Revision as of 09:19, 20 July 2022
PHON_NWRITE = .TRUE. | .FALSE.
| Default: PHON_NWRITE | = .FALSE. |
Description: PHON_NWRITE determines how much output is written to the OUTCAR file when computing the phonon dispersion LPHON_DISPERSION=.TRUE.
Positive numbers mean human-readable output, and negative numbers mean one-line format. The available options are:
| PHON_NWRITE | Description |
|---|---|
| 2 | For each q point, write the same as 1 and then the phonon modes with the displacement of each atom in the three cartesian directions per line |
| 1 | For each q point, q-point coordinates are written in one line and the phonon frequencies are written one branch per line in different units. |
| 0 | No phonon output is written to OUTCAR |
| -1 | For each q point, only a single line is written containing q-point coordinates and frequencies. |
| -2 | For each q point, q-point coordinates and frequencies are written in separate blocks and frequencies are reported in different units. |
| -3 | Like -2, but in addition, the phonon eigenvectors are written for each q point. |
| Mind: Only available as of VASP 6.3.2. |
Related tags and articles
QPOINTS, LPHON_DISPERSION, LPHON_POLAR, PHON_DIELECTRIC, PHON_BORN_CHARGES, PHON_G_CUTOFF