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" | |- |  ...") |
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| Line 16: | Line 16: | ||
| {{FILE|XDATCAR}} || yes || yes || yes | | {{FILE|XDATCAR}} || yes || yes || yes | ||
|- | |- | ||
| {{FILE|PCDAT}} (1) | | {{FILE|PCDAT}} <sup>(1)</sup> || yes || yes || yes | ||
|- | |- | ||
| {{FILE|REPORT}} || yes || yes || yes | | {{FILE|REPORT}} || yes || yes || yes | ||
| Line 28: | Line 28: | ||
| {{FILE|vasprun.xml}} || colspan="3" | | | {{FILE|vasprun.xml}} || colspan="3" | | ||
|- | |- | ||
| ↳ structure (1) || no || no || yes | | ↳ structure <sup>(1)</sup> || no || no || yes | ||
|- | |- | ||
| ↳ forces (1) || no || no || yes | | ↳ forces <sup>(1)</sup> || no || no || yes | ||
|- | |- | ||
| ↳ stress (1) || no || no || yes | | ↳ stress <sup>(1)</sup> || no || no || yes | ||
|- | |- | ||
| ↳ time || no || no || yes | | ↳ time || no || no || yes | ||
| Line 40: | Line 40: | ||
| {{FILE|vaspout.h5}} || colspan="3" | | | {{FILE|vaspout.h5}} || colspan="3" | | ||
|- | |- | ||
| ↳ energies || no || no | | ↳ energies || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ forces || no || no | | ↳ forces || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ stress || no || no | | ↳ stress || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ ion_velocities || yes || yes || yes | | ↳ ion_velocities || yes || yes || yes | ||
| Line 52: | Line 52: | ||
| ↳ position_ions || yes || yes || yes | | ↳ position_ions || yes || yes || yes | ||
|- | |- | ||
| ↳ pair_correlation (1) || yes || yes || yes | | ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | ||
|} | |} | ||
yes | '''yes''': {{FILE|INCAR}} tag controls output frequency | ||
no | |||
'''no''': Output is written every step, tag does not control output frequency | |||
(1) ML_OUTPUT_MODE | |||
(1) {{TAGO|ML_OUTPUT_MODE|0}} can disable output completely | |||
(2) Zeros are written for intermediate steps | |||
Revision as of 13:17, 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(2) | yes |
| ↳ forces | no | no(2) | yes |
| ↳ stress | no | no(2) | yes |
| ↳ ion_velocities | yes | yes | yes |
| ↳ lattice_vectors | yes | yes | yes |
| ↳ position_ions | yes | yes | yes |
| ↳ pair_correlation (1) | yes | yes | yes |
yes: INCAR tag controls output frequency
no: Output is written every step, tag does not control output frequency
(1) ML_OUTPUT_MODE = 0 can disable output completely
(2) Zeros are written for intermediate steps