Template:Table - Output interval options: Difference between revisions

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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

Revision as of 20:25, 26 April 2024

INCAR tag controls output frequency: yes/no
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