Contents

--- # vim: syntax=yaml

incar:
  base:
    SYSTEM:  "Generated by VaspUtils::Incar"
    PREC:    "High"
    NELM:    60
    NELMIN:  2
    EDIFF:   1.0e-05
    VOSKOWN: 1
    NBLOCK:  1
    INIWAV:  1
    ISTART:  1
    ICHARG:  1
    LWAVE:   false
    LCHARG:  false
    IALGO:   38
    LREAL:   "Auto"
    ISMEAR:  -5 #tetrahedron method with Blöchl corrections

  singlepoint:
    IBRION:  -1
    NSW:     0

  inner_relax:
    IBRION:  2
    NSW:     100
    ISIF:    2
    EDIFFG:  -0.02

  full_relax:
    IBRION:  2
    NSW:     100
    ISIF:    3
    EDIFFG:  -0.02

  spin1:
    ISPIN:   1

  spin2:
    ISPIN:   2

  metal_geomopt:
    ISMEAR:  1 #method of Methfessel-Paxton order 1
    SIGMA:   0.1

  non_metal_geomopt:
    ISMEAR:  0 #Gaussian smearing
    SIGMA:   0.1

Version data entries

7 entries across 7 versions & 1 rubygems

Version	Path
vasputils-0.1.7	test/incar/dot.vasputils
vasputils-0.1.6	test/incar/dot.vasputils
vasputils-0.1.5	test/incar/dot.vasputils
vasputils-0.1.4	test/incar/dot.vasputils
vasputils-0.1.3	test/incar/dot.vasputils
vasputils-0.1.2	test/incar/dot.vasputils
vasputils-0.1.1	test/incar/dot.vasputils