#
# File Name
#

System.CurrrentDirectory         ./    # default=./
System.Name                      v
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
   V   V8.0-s3p3d3f1  V_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number         1
Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
<Atoms.SpeciesAndCoordinates           
   1    V   -0.01542381077713   -0.00000000270313    0.00000003657550     7.0     6.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit             Ang # Ang|AU
<Atoms.UnitVectors                     
  11.60  0.00  0.00
   0.00 10.30  0.00
   0.00  0.00 10.30
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType                 GGA-PBE     # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization        on         # On|Off|NC
scf.ElectronicTemperature  300.0       # default=300 (K)
scf.energycutoff           240.0       # default=150 (Ry)
#scf.Ngrid                 18 18 18   
scf.maxIter                 100        # default=40
scf.EigenvalueSolver       cluster     # DC|GDC|Cluster|Band
scf.Kgrid                  1 1 1       # means n1 x n2 x n3
scf.ProExpn.VNA             on         # default=on 
scf.Mixing.Type           rmm-diisk    # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight     0.010        # default=0.30 
scf.Min.Mixing.Weight      0.001       # default=0.001 
scf.Max.Mixing.Weight      0.040       # default=0.40 
scf.Mixing.History          10         # default=5
scf.Mixing.StartPulay       8          # default=6
scf.Mixing.EveryPulay       1          # default=5
scf.criterion             1.0e-9       # default=1.0e-6 (Hartree) 


scf.fixed.grid    -9.19014242374257   -9.63071291575248   -9.63071291575248