Template:Table - Output interval options

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Revision as of 13:11, 27 March 2024 by Singraber (talk | contribs) (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...")
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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* 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

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