Template:Table - Output interval options: Difference between revisions
No edit summary |
Vaspmaster (talk | contribs) No edit summary |
||
| (3 intermediate revisions by 2 users not shown) | |||
| Line 3: | Line 3: | ||
! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} | ! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} | ||
|- | |- | ||
| || || | | || || ≤ 6.4.2 || ≥ 6.4.3 | ||
|- | |- | ||
| screen output || no || yes || yes | | screen output || no || yes || yes | ||
| Line 14: | Line 14: | ||
|- | |- | ||
| ↳ forces and stress || yes || yes || yes | | ↳ forces and stress || yes || yes || yes | ||
|- | |||
| {{FILE|CONTCAR}} || no || yes || yes | |||
|- | |- | ||
| {{FILE|XDATCAR}} || yes || yes || yes | | {{FILE|XDATCAR}} || yes || yes || yes | ||
| Line 29: | Line 31: | ||
| {{FILE|vasprun.xml}} || colspan="3" | | | {{FILE|vasprun.xml}} || colspan="3" | | ||
|- | |- | ||
| ↳ | | ↳ energy || no || no || yes | ||
|- | |- | ||
| ↳ forces <sup>(1)</sup> || no || no || yes | | ↳ forces <sup>(1)</sup> || no || no || yes | ||
|- | |- | ||
| ↳ stress <sup>(1)</sup> || no || no || yes | | ↳ stress <sup>(1)</sup> || no || no || yes | ||
|- | |||
| ↳ structure <sup>(1)</sup> || no || no || yes | |||
|- | |- | ||
| ↳ time || no || no || yes | | ↳ time || no || no || yes | ||
|- | |- | ||
| {{FILE|vaspout.h5}} || colspan="3" | | | {{FILE|vaspout.h5}} || colspan="3" | | ||
| Line 47: | Line 49: | ||
| ↳ stress || no || no<sup>(2)</sup> || yes | | ↳ stress || no || no<sup>(2)</sup> || yes | ||
|- | |- | ||
| ↳ | | ↳ position_ions || yes || yes || yes | ||
|- | |- | ||
| ↳ lattice_vectors || yes || yes || yes | | ↳ lattice_vectors || yes || yes || yes | ||
|- | |- | ||
| ↳ | | ↳ ion_velocities || yes || yes || yes | ||
|- | |- | ||
| ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | | ↳ pair_correlation <sup>(1)</sup> || yes || yes || yes | ||
Latest revision as of 11:32, 12 July 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 |
| CONTCAR | no | 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 | |||
| ↳ 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