#! /bin/sh



$ADFBIN/band << eor
DefaultsConvention pre2014

Title Platinum slab

Comment
 Technical
   Low quadratic K space integration
   Low real space integration accuracy
 Features
   Lattice   : 2D
   Unit cell : 3 atoms, 1x1
   Basis     : NO+STO w/ core
   Options   : Spinorbit ZORA
End

Convergence
   Degenerate 1.0E-03
End

SCF
   Iterations 60
   Mixing 0.06
End

DIIS
   NCycleDamp 15
   DiMix 0.15
End

KSpace 3
Accuracy 3

Relativistic ZORA SPIN

Dependency Basis=1E-8

Define
   latt=7.41
   lvec=latt/SQRT(2.0)
   ysh=lvec/SQRT(3.0)
   dlay=latt/SQRT(3.0)
End

Lattice
   SQRT(3.0)*lvec/2.0  0.5*lvec
   SQRT(3.0)*lvec/2.0 -0.5*lvec
End

Atoms
   Pt   0   0        0    :: layer 1
   Pt  -ysh 0.0     -dlay :: layer 2
   Pt   ysh 0.0 -2.0*dlay :: layer 3
End

AtomType Pt
DIRAC Pt
 14 12
 Valence
 1S
 2S
 2P
 3S
 3P
 3D
 4S
 4P
 4D
 5S
 5P
 4F
 5D 9.0
 6S 1.0
SubEnd

BasisFunctions
5D   1.8
6S   1.55

6P   1.95
SubEnd

FitFunctions
 1S 181.10
 1S 101.62
 2S 106.03
 2S  67.85
 3S  63.94
 3S  43.87
 4S  39.88
 4S  28.61
 5S  25.61
 5S  18.96
 6S  16.85
 6S  12.79
 7S  11.32
 7S   8.76
 8S   7.75
 8S   6.09
 9S   5.38
 9S   4.29
10S   3.79
10S   3.05
11S   2.71
11S   2.20
 2P 135.20
 2P  85.68
 3P  80.01
 3P  54.44
 4P  49.11
 4P  34.98
 5P  31.09
 5P  22.87
 6P  20.20
 6P  15.23
 7P  13.41
 7P  10.32
 8P   9.08
 8P   7.09
 9P   6.24
 9P   4.94
10P   4.36
10P   3.49
 3D 116.70
 3D  75.08
 4D  64.26
 4D  43.57
 5D  36.96
 5D  26.01
 6D  22.01
 6D  15.93
 7D  13.49
 7D   9.99
 8D   8.47
 8D   6.39
 9D   5.43
 9D   4.16
10D   3.55
10D   2.75
 4F 106.10
 4F  69.59
 5F  57.21
 5F  39.07
 6F  32.13
 6F  22.63
 7F  18.66
 7F  13.47
 8F  11.14
 8F   8.20
 9F   6.81
 9F   5.10
 5G  60.20
 5G  38.62
 6G  29.92
 6G  19.90
 7G  15.52
 7G  10.62
 8G   8.35
 8G   5.84
 9G   4.62
 9G   3.30
SubEnd
End

END INPUT
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