Template:Table - Output interval options: Difference between revisions
(Created page with "{| class="wikitable" ! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} |- | || || <math>\leq</math> 6.4.2 || <math>\geq</math> 6.4.3 |- | screen output || no || yes || yes |- | {{FILE|OSZICAR}} || no || yes || yes |- | {{FILE|OUTCAR}} || colspan="3" | |- |  ...") |
(No difference)
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Revision as of 13:11, 27 March 2024
| Output file/property | NBLOCK | ML_OUTBLOCK | |
|---|---|---|---|
| [math]\displaystyle{ \leq }[/math] 6.4.2 | [math]\displaystyle{ \geq }[/math] 6.4.3 | ||
| screen output | no | yes | yes |
| OSZICAR | no | yes | yes |
| OUTCAR | |||
| ↳ energies and time | no | no | yes |
| ↳ forces and stress | yes | yes | yes |
| XDATCAR | yes | yes | yes |
| PCDAT (1) | yes | yes | yes |
| REPORT | yes | yes | yes |
| ML_LOGFILE | no | yes | yes |
| ML_HEAT | no | no | yes |
| ML_EATOM | no | no | yes |
| vasprun.xml | |||
| ↳ structure (1) | no | no | yes |
| ↳ forces (1) | no | no | yes |
| ↳ stress (1) | no | no | yes |
| ↳ time | no | no | yes |
| ↳ energy | no | no | yes |
| vaspout.h5 | |||
| ↳ energies | no | no* | yes |
| ↳ forces | no | no* | yes |
| ↳ stress | no | no* | yes |
| ↳ ion_velocities | yes | yes | yes |
| ↳ lattice_vectors | yes | yes | yes |
| ↳ position_ions | yes | yes | yes |
| ↳ pair_correlation (1) | yes | yes | yes |
yes ... TAG controls output frequency no .... Output is written every step
- ..... Zeros are written for intermediate steps
(1) ML_OUTPUT_MODE = 0 can disable output completely