Template:Table - Output interval options: Difference between revisions
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! Output file/property | |+ {{FILE|INCAR}} tag controls output frequency: yes/no | ||
! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} | |||
|- | |- | ||
| | | || || <math>\leq</math> 6.4.2 || <math>\geq</math> 6.4.3 | ||
|- | |- | ||
| screen output | | screen output || no || yes || yes | ||
|- | |- | ||
| {{FILE|OSZICAR}} | | {{FILE|OSZICAR}} || no || yes || yes | ||
|- | |- | ||
| {{FILE|OUTCAR}} | | {{FILE|OUTCAR}} || colspan="3" | | ||
|- | |- | ||
| ↳ energies and time | | ↳ energies and time || no || no || yes | ||
|- | |- | ||
| ↳ forces and stress | | ↳ forces and stress || yes || yes || yes | ||
|- | |- | ||
| {{FILE|XDATCAR}} | | {{FILE|XDATCAR}} || yes || yes || yes | ||
|- | |- | ||
| {{FILE|PCDAT}} <sup>(1)</sup> | | {{FILE|PCDAT}} <sup>(1)</sup> || yes || yes || yes | ||
|- | |- | ||
| {{FILE|REPORT}} | | {{FILE|REPORT}} || yes || yes || yes | ||
|- | |- | ||
| {{FILE|ML_LOGFILE}} | | {{FILE|ML_LOGFILE}} || no || yes || yes | ||
|- | |- | ||
| {{FILE|ML_HEAT}} | | {{FILE|ML_HEAT}} || no || no || yes | ||
|- | |- | ||
| {{FILE|ML_EATOM}} | | {{FILE|ML_EATOM}} || no || no || yes | ||
|- | |- | ||
| {{FILE|vasprun.xml}} | | {{FILE|vasprun.xml}} || colspan="3" | | ||
|- | |- | ||
| ↳ structure <sup>(1)</sup> || no || no || yes | | ↳ structure <sup>(1)</sup> || no || no || yes | ||
| Line 34: | Line 35: | ||
| ↳ stress <sup>(1)</sup> || no || no || yes | | ↳ stress <sup>(1)</sup> || no || no || yes | ||
|- | |- | ||
| ↳ time | | ↳ time || no || no || yes | ||
|- | |- | ||
| ↳ energy | | ↳ energy || no || no || yes | ||
|- | |- | ||
| {{FILE|vaspout.h5}} | | {{FILE|vaspout.h5}} || colspan="3" | | ||
|- | |- | ||
| ↳ energies | | ↳ energies || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ forces | | ↳ forces || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ stress | | ↳ stress || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ ion_velocities | | ↳ ion_velocities || yes || yes || yes | ||
|- | |- | ||
| ↳ lattice_vectors | | ↳ lattice_vectors || yes || yes || yes | ||
|- | |- | ||
| ↳ position_ions | | ↳ position_ions || yes || yes || yes | ||
|- | |- | ||
| ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | | ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | ||
|} | |} | ||
(1) {{TAGO|ML_OUTPUT_MODE|0}} can disable output completely | (1) {{TAGO|ML_OUTPUT_MODE|0}} can disable output completely | ||
(2) Zeros are written for intermediate steps | (2) Zeros are written for intermediate steps | ||
Revision as of 14:16, 27 March 2024
| Output file/property | NBLOCK | ML_OUTBLOCK | |
|---|---|---|---|
| 6.4.2 | 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 |
(1) ML_OUTPUT_MODE = 0 can disable output completely
(2) Zeros are written for intermediate steps