Template:Table - Output interval options: Difference between revisions
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| ↳ forces and stress || yes || yes || yes | | ↳ forces and stress || yes || yes || yes | ||
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| {{FILE|CONTCAR}} || no || no || yes | |||
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| {{FILE|XDATCAR}} || yes || yes || yes | | {{FILE|XDATCAR}} || yes || yes || yes | ||
Revision as of 07:37, 26 April 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 |
| CONTCAR | no | no | 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 | |||
| ↳ energy | no | no | yes |
| ↳ forces (1) | no | no | yes |
| ↳ stress (1) | no | no | yes |
| ↳ structure (1) | no | no | yes |
| ↳ time | no | no | yes |
| vaspout.h5 | |||
| ↳ energies | no | no(2) | yes |
| ↳ forces | no | no(2) | yes |
| ↳ stress | no | no(2) | yes |
| ↳ position_ions | yes | yes | yes |
| ↳ lattice_vectors | yes | yes | yes |
| ↳ ion_velocities | yes | yes | yes |
| ↳ pair_correlation (1) | yes | yes | yes |
(1) ML_OUTPUT_MODE = 0 can disable output completely
(2) Zeros are written for intermediate steps