rendered_wano.yml

TABS:
  Analysis:
    Bader: false
    Band_Structure: false
    CHGCAR_file: CHGCAR
    DOS: false
    Mesh:
      NGXF: 60
      NGYF: 60
      NGZF: 60
    band:
      IBRION: -1
      ICHARG: 11
      LORBIT: 11
      NSW: 0
      PREC: Accurate
    dos_calculation:
      IBRION: -1
      LORBIT: 10
      NEDOS: 6001
      NSW: 0
      PREC: Accurate
  Files-Run:
    INCAR_file: INCAR
    Import INCAR: false
    Import KORINGA: false
    Import KPOINTS: false
    Import POTCAR: false
    KORINGA_file: KORINGA
    KPOINTS_file: KPOINTS
    POSCAR_file: POSCAR
    POTCAR_file: POTCAR
    Title: title
    prun_vasp: vasp_std
  INCAR:
    ALGO: NORMAL
    CPMD:
      Ensemble: NVE
      NBLOCK: 50
      TEBEG: 300.0
      TEEND: 300.0
    EDIFFG: -0.02
    ENCUT: 500.0
    GGA: PE
    IBRION: 2
    ISIF: 3
    ISPIN: 2
    IVDW: D3
    LCHARG: false
    LREAL: AUTO
    LWAVE: false
    MD: false
    NCORE: 4
    NSW: 100
    POTIM: 0.25
    PREC: Normal
    SOC: false
  KPOINTS:
    Kpoints_Monkhorst: true
    Kpoints_length: false
    Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
    Rk_length: 20
  Properties:
    Import Inputs: false
    Var-properties:
    - var-name: total_energy
    inputs: Inputs.yml
    properties: true