Template:Table - Output interval options: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(One intermediate revision by one other user 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}}
|-
|-
|                                                      ||            ||  <math>\leq</math> 6.4.2 || <math>\geq</math> 6.4.3
|                                                      ||            ||  &le; 6.4.2 || &ge; 6.4.3
|-
|-
|  screen output                                      ||  no      ||  yes  ||  yes
|  screen output                                      ||  no      ||  yes  ||  yes
Line 15: Line 15:
|  &nbsp;&nbsp;&#8627; forces and stress              ||  yes      ||  yes  ||  yes
|  &nbsp;&nbsp;&#8627; 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

Latest revision as of 11:32, 12 July 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