Template:Table - Output interval options - Revision history

Singraber at 08:14, 24 October 2025

2025-10-24T08:14:15Z

← Older revision		Revision as of 08:14, 24 October 2025
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	\|}		\|}

	(1) {{~~TAGO~~\|ML_OUTPUT_MODE\|0}} can disable output completely		(1) {{TAG\|ML_OUTPUT_MODE\|0}} can disable output completely

	(2) Zeros are written for intermediate steps		(2) Zeros are written for intermediate steps

Vaspmaster at 11:32, 12 July 2024

2024-07-12T11:32:41Z

← Older revision		Revision as of 11:32, 12 July 2024
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	! Output file/property !! {{TAG\|NBLOCK}} !! colspan="2" \| {{TAG\|ML_OUTBLOCK}}		! Output file/property !! {{TAG\|NBLOCK}} !! colspan="2" \| {{TAG\|ML_OUTBLOCK}}
	\|-		\|-
	\| \|\| \|\| ~~<math>\leq</math>~~ 6.4.2 \|\| ~~<math>\geq</math>~~ 6.4.3		\| \|\| \|\| ≤ 6.4.2 \|\| ≥ 6.4.3
	\|-		\|-
	\| screen output \|\| no \|\| yes \|\| yes		\| screen output \|\| no \|\| yes \|\| yes

Singraber at 20:25, 26 April 2024

2024-04-26T20:25:17Z

← Older revision		Revision as of 20:25, 26 April 2024
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	\|   ↳ forces and stress \|\| yes \|\| yes \|\| yes		\|   ↳ forces and stress \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|CONTCAR}} \|\| no \|\| no \|\| yes		\| {{FILE\|CONTCAR}} \|\| no \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes		\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes

Karsai at 07:37, 26 April 2024

2024-04-26T07:37:51Z

← Older revision		Revision as of 07:37, 26 April 2024
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	\|-		\|-
	\|   ↳ forces and stress \|\| yes \|\| yes \|\| yes		\|   ↳ forces and stress \|\| yes \|\| yes \|\| yes
			\|-
			\| {{FILE\|CONTCAR}} \|\| no \|\| no \|\| yes
	\|-		\|-
	\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes		\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes

Singraber at 14:18, 27 March 2024

2024-03-27T14:18:16Z

← Older revision		Revision as of 14:18, 27 March 2024
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	\| {{FILE\|vasprun.xml}} \|\| colspan="3" \|		\| {{FILE\|vasprun.xml}} \|\| colspan="3" \|
	\|-		\|-
	\|   ↳ ~~structure <sup>(1)</sup>~~ \|\| no \|\| no \|\| yes		\|   ↳ 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
	\|-
	~~\|   ↳ energy \|\| no \|\| no \|\| yes~~
	\|-		\|-
	\| {{FILE\|vaspout.h5}} \|\| colspan="3" \|		\| {{FILE\|vaspout.h5}} \|\| colspan="3" \|
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	\|   ↳ stress \|\| no \|\| no<sup>(2)</sup> \|\| yes		\|   ↳ stress \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ ~~ion_velocities~~ \|\| yes \|\| yes \|\| yes		\|   ↳ position_ions \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\|   ↳ lattice_vectors \|\| yes \|\| yes \|\| yes		\|   ↳ lattice_vectors \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\|   ↳ ~~position_ions~~ \|\| yes \|\| yes \|\| yes		\|   ↳ ion_velocities \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\|   ↳ pair_correlation <sup>(1)</sup> \|\| yes \|\| yes \|\| yes		\|   ↳ pair_correlation <sup>(1)</sup> \|\| yes \|\| yes \|\| yes

Singraber at 14:16, 27 March 2024

2024-03-27T14:16:55Z

Singraber at 13:17, 27 March 2024

2024-03-27T13:17:30Z

← Older revision		Revision as of 13:17, 27 March 2024
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	\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes		\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|PCDAT}} (1) \|\| yes \|\| yes \|\| yes		\| {{FILE\|PCDAT}} <sup>(1)</sup> \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|REPORT}} \|\| yes \|\| yes \|\| yes		\| {{FILE\|REPORT}} \|\| yes \|\| yes \|\| yes
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	\| {{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
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	\| {{FILE\|vaspout.h5}} \|\| colspan="3" \|		\| {{FILE\|vaspout.h5}} \|\| colspan="3" \|
	\|-		\|-
	\|   ↳ energies \|\| no \|\| no* \|\| yes		\|   ↳ energies \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ forces \|\| no \|\| no* \|\| yes		\|   ↳ forces \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ stress \|\| no \|\| no* \|\| yes		\|   ↳ stress \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ ion_velocities \|\| yes \|\| yes \|\| yes		\|   ↳ ion_velocities \|\| yes \|\| yes \|\| yes
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	\|   ↳ 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 ~~... TAG~~ controls output frequency		'''yes''': {{FILE\|INCAR}} tag controls output frequency
	no ~~....~~ Output is written every step
	* ..... Zeros are written for intermediate steps		'''no''': Output is written every step, tag does not control output frequency
	(1) 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

Singraber: Created page with "{| class="wikitable" ! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} |- | || || $\leq$ 6.4.2 || $\geq$ 6.4.3 |- | screen output || no || yes || yes |- | {{FILE|OSZICAR}} || no || yes || yes |- | {{FILE|OUTCAR}} || colspan="3" | |- | ..."

2024-03-27T13:11:44Z

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" | |- | &nbsp..."

New page

{| 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" |
|-
|   ↳ energies and time || no || no || yes
|-
|   ↳ forces and stress || yes || yes || yes
|-
| {{FILE|XDATCAR}} || yes || yes || yes
|-
| {{FILE|PCDAT}} (1) || yes || yes || yes
|-
| {{FILE|REPORT}} || yes || yes || yes
|-
| {{FILE|ML_LOGFILE}} || no || yes || yes
|-
| {{FILE|ML_HEAT}} || no || no || yes
|-
| {{FILE|ML_EATOM}} || no || no || yes
|-
| {{FILE|vasprun.xml}} || colspan="3" |
|-
|   ↳ structure (1) || no || no || yes
|-
|   ↳ forces (1) || no || no || yes
|-
|   ↳ stress (1) || no || no || yes
|-
|   ↳ time || no || no || yes
|-
|   ↳ energy || no || no || yes
|-
| {{FILE|vaspout.h5}} || colspan="3" |
|-
|   ↳ 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

← Older revision		Revision as of 14:16, 27 March 2024
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	{\| class="wikitable"		{\| class="wikitable"
	! Output file/property !! {{TAG\|NBLOCK}} !! colspan="2" \| {{TAG\|ML_OUTBLOCK}}		\|+ {{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		\| \|\| \|\| <math>\leq</math> 6.4.2 \|\| <math>\geq</math> 6.4.3
	\|-		\|-
	\| screen output \|\| no \|\| yes \|\| yes		\| screen output \|\| no \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|OSZICAR}} \|\| no \|\| yes \|\| yes		\| {{FILE\|OSZICAR}} \|\| no \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|OUTCAR}} \|\| colspan="3" \|		\| {{FILE\|OUTCAR}} \|\| colspan="3" \|
	\|-		\|-
	\|   ↳ energies and time \|\| no \|\| no \|\| yes		\|   ↳ energies and time \|\| no \|\| no \|\| yes
	\|-		\|-
	\|   ↳ forces and stress \|\| yes \|\| yes \|\| yes		\|   ↳ forces and stress \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes		\| {{FILE\|XDATCAR}} \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|PCDAT}} <sup>(1)</sup> \|\| yes \|\| yes \|\| yes		\| {{FILE\|PCDAT}} <sup>(1)</sup> \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|REPORT}} \|\| yes \|\| yes \|\| yes		\| {{FILE\|REPORT}} \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|ML_LOGFILE}} \|\| no \|\| yes \|\| yes		\| {{FILE\|ML_LOGFILE}} \|\| no \|\| yes \|\| yes
	\|-		\|-
	\| {{FILE\|ML_HEAT}} \|\| no \|\| no \|\| yes		\| {{FILE\|ML_HEAT}} \|\| no \|\| no \|\| yes
	\|-		\|-
	\| {{FILE\|ML_EATOM}} \|\| no \|\| no \|\| yes		\| {{FILE\|ML_EATOM}} \|\| no \|\| no \|\| yes
	\|-		\|-
	\| {{FILE\|vasprun.xml}} \|\| colspan="3" \|		\| {{FILE\|vasprun.xml}} \|\| colspan="3" \|
	\|-		\|-
	\|   ↳ structure <sup>(1)</sup> \|\| no \|\| no \|\| yes		\|   ↳ structure <sup>(1)</sup> \|\| no \|\| no \|\| yes
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	\|   ↳ stress <sup>(1)</sup> \|\| no \|\| no \|\| yes		\|   ↳ stress <sup>(1)</sup> \|\| no \|\| no \|\| yes
	\|-		\|-
	\|   ↳ time \|\| no \|\| no \|\| yes		\|   ↳ time \|\| no \|\| no \|\| yes
	\|-		\|-
	\|   ↳ energy \|\| no \|\| no \|\| yes		\|   ↳ energy \|\| no \|\| no \|\| yes
	\|-		\|-
	\| {{FILE\|vaspout.h5}} \|\| colspan="3" \|		\| {{FILE\|vaspout.h5}} \|\| colspan="3" \|
	\|-		\|-
	\|   ↳ energies \|\| no \|\| no<sup>(2)</sup> \|\| yes		\|   ↳ energies \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ forces \|\| no \|\| no<sup>(2)</sup> \|\| yes		\|   ↳ forces \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ stress \|\| no \|\| no<sup>(2)</sup> \|\| yes		\|   ↳ stress \|\| no \|\| no<sup>(2)</sup> \|\| yes
	\|-		\|-
	\|   ↳ ion_velocities \|\| yes \|\| yes \|\| yes		\|   ↳ ion_velocities \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\|   ↳ lattice_vectors \|\| yes \|\| yes \|\| yes		\|   ↳ lattice_vectors \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\|   ↳ position_ions \|\| yes \|\| yes \|\| yes		\|   ↳ position_ions \|\| yes \|\| yes \|\| yes
	\|-		\|-
	\|   ↳ pair_correlation <sup>(1)</sup> \|\| yes \|\| yes \|\| yes		\|   ↳ pair_correlation <sup>(1)</sup> \|\| yes \|\| yes \|\| yes
	\|}		\|}

	~~'''yes''': {{FILE\|INCAR}} tag controls output frequency~~

	~~'''no''': Output is written every step, tag does not control output frequency~~

	(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