# Default JDFTx settings for atomate2 calculations.
### Functional ###
elec-ex-corr: gga
van-der-waals: D3

### Electronic Parameters ###
elec-cutoff:
  Ecut: 20
  EcutRho: 100
electronic-minimize:
  nIterations: 100
  energyDiffThreshold: 1.0e-07
elec-smearing:
  smearingType: Fermi
  smearingWidth: 0.001
# elec-initial-magnetization:
#   M: 0
#   constrain: False
spintype: z-spin
core-overlap-check: none
converge-empty-states: True
band-projection-params:
  ortho: True
  norm: False

### Lattice / Unit Cell ###
latt-move-scale:
  s0: 0
  s1: 0
  s2: 0
lattice-minimize:
  nIterations: 00
symmetries: none
#coulomb-interaction: slab 001
#coords-type Lattice

### Solvation & Bias ###
# fluid: LinearPCM
# pcm-variant: CANDLE
# fluid-solvent: H2O
# fluid-cation:
#   name: Na+
#   concentration: 0.5
# fluid-anion:
#   name: F-
#   concentration: 0.5

### Pseudopotential ###
ion-species: GBRV_v1.5/$ID_pbe_v1.uspp


### Output Files ###
dump-name: jdftx.$VAR
dump:
  - End:
      Dtot: True
      State: True
      BoundCharge: True
      Forces: True
      Ecomponents: True
      VfluidTot: True
      ElecDensity: True
      KEdensity: True
      EigStats: True
      BandEigs: True
      BandProjections: True
      DOS: True
