#
# File Name
#

System.CurrrentDirectory         ./    # default=./
System.Name                     dyfcc8-Band-s3p3d3f2
level.of.stdout                   1    # default=1 (1-3)
level.of.fileout                  1    # default=1 (0-2)
DATA.PATH                     ../DFT_DATA13

#
# Definition of Atomic Species
#

Species.Number       1
<Definition.of.Atomic.Species
  Dy    Dy8.0-s3p3d3f2   Dy_PBE11
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number         1
Atoms.SpeciesAndCoordinates.Unit   ang # Ang|AU
<Atoms.SpeciesAndCoordinates           
  1  Dy  0.000   0.000   0.000    10.0 10.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit             Ang # Ang|AU
<Atoms.UnitVectors                     
 2.4950 0.0000 2.4950 
 2.4950 2.4950 0.0000 
 0.0000 2.4950 2.4950 
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType                 GGA-PBE     # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization        off        # On|Off|NC
scf.ElectronicTemperature   300.0      # default=300 (K)
#scf.energycutoff           230.0      # default=150 (Ry)
scf.Ngrid                 64 64 64   
scf.maxIter                 100        # default=40
scf.EigenvalueSolver       band        # DC|GDC|Cluster|Band
scf.Kgrid                 14 14 14     # means n1 x n2 x n3
scf.ProExpn.VNA              off       # default=on 
scf.Mixing.Type           rmm-diisk    # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight     0.10        # default=0.30 
scf.Min.Mixing.Weight      0.01        # default=0.001 
scf.Max.Mixing.Weight      0.200       # default=0.40 
scf.Mixing.History          35         # default=5
scf.Mixing.StartPulay       16         # default=6
scf.Mixing.EveryPulay       1          # default=5
scf.Mixing.Control.Temp     off        # default=off
scf.criterion             1.0e-8       # default=1.0e-6 (Hartree) 
scf.lapack.dste            dstevx      # dstegr|dstedc|dstevx, default=dstevx

#
# 1D FFT
#
  
1DFFT.NumGridK             900         # default=900
1DFFT.NumGridR             900         # default=900
1DFFT.EnergyCutoff        3600         # default=3DFFT.EnergyCutoff*3.0 (Ry)

#
# Band dispersion 
#

Band.dispersion              on        # on|off, default=off
<Band.KPath.UnitCell
 4.990  0.000  0.000
 0.000  4.990  0.000
 0.000  0.000  4.990
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
#     the reciprical lattice vector is employed. 
Band.Nkpath                5
<Band.kpath                
  100  1.0 0.5 0.0   0.5 0.5 0.5     W L
  100  0.5 0.5 0.5   0.0 0.0 0.0     L G
  100  0.0 0.0 0.0   1.0 0.0 0.0     G X
  100  1.0 0.0 0.0   1.0 0.5 0.0     X W
  100  1.0 0.5 0.0   0.75 0.75 0.0   W K
Band.kpath>