PHON NWRITE: Difference between revisions
No edit summary |
No edit summary |
||
| (5 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:PHON_NWRITE}} | {{DISPLAYTITLE:PHON_NWRITE}} | ||
{{TAGDEF|PHON_NWRITE| | {{TAGDEF|PHON_NWRITE|[integer]}} | ||
{{DEF|PHON_NWRITE| | {{DEF|PHON_NWRITE|1|}} | ||
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. | |||
---- | ---- | ||
| Line 14: | Line 14: | ||
! 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.}} | ||
| Line 31: | Line 31: | ||
{{FILE| QPOINTS}}, | {{FILE| QPOINTS}}, | ||
{{TAG | LPHON_DISPERSION}}, | {{TAG | LPHON_DISPERSION}}, | ||
{{TAG | LPHON_POLAR}}, | {{TAG | LPHON_POLAR}}, | ||
{{TAG | PHON_DIELECTRIC}}, | {{TAG | PHON_DIELECTRIC}}, | ||
| Line 38: | Line 37: | ||
{{sc|LPHON_DISPERSION|Examples|Examples that use this tag}} | {{sc|LPHON_DISPERSION|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Phonons]] | [[Category:INCAR tag]][[Category:Phonons]] | ||
Latest revision as of 10:48, 23 October 2023
PHON_NWRITE = [integer]
| Default: PHON_NWRITE | = 1 |
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