#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Gd0
Log.print             OFF            # ON|OFF

System.UseRestartfile  no            # NO|YES, default=NO
System.Restartfile    Gd_PBE         # default=null

#
# Calculation type
#

eq.type               sch            # sch|sdirac|dirac 
calc.type           ALLFEM           # ALL|VPS|PAO
xc.type               LDA            # LDA|GGA

#
# Atom
#

AtomSpecies             64
max.ocupied.N            6
total.electron        64.0
valence.electron      18.0 
<ocupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  7.0
 5   2.0  6.0   1.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax             10.0           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num              8000           # default=4000
grid.num.output       2000           # default=2000

#
# SCF
#

scf.maxIter            200           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.400         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-100       # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               TM            # BHS|TM        
number.vps              5
<pseudo.NandL
 0  4  3  1.80 
 1  5  0  1.50   
 2  5  1  1.70
 3  5  2  1.60   
 4  6  0  1.70   
pseudo.NandL> 
Blochl.projector.num    2            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.60          # default=smallest_cutoff_vps
local.origin.ratio     3.90          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -3.5          # default=-3.0 (Hartree)
log.deri.MaxE           2.5          # default= 2.0 (Hartree) 
log.deri.num             50          # default=50
<log.deri.R
 0  2.8 
 1  3.0 
 2  3.0 
 3  2.6 
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.01          # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                 5            # default=7 
radial.cutoff.pao     11.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       17.000           # default=20.000 (Hartree)
num.of.partition     2200            # default=300
matching.point.ratio  0.67           # default=0.67