#! /bin/sh


$ADFBIN/band << eor
DefaultsConvention pre2014

TITLE PE 

NMR
   nmratom=1
   ms0=1.
end

Units 
   Length Angstrom 
   Angle  Degree
end 

xc
   GGA Always Becke Perdew
end

DEPENDENCY BASIS 1e-10 

KSPACE 3
Accuracy 5

define 
   aCCC = 112.777
   aHCH = 109.47
   alf2 = aCCC/2
   bet  = aHCH/2.
   rcc=1.533
   rch=1.09 
   z3 = rch*cos(bet)
   y3 = rch*sin(bet)
   T = 2*rcc*sin(alf2)
   C2x =  rcc*sin(alf2)
   C2z = -rcc*cos(alf2)
end 

Lattice 
   T          0.        0. 
end 

Atoms 
   C   0.         0.        0.
   C   C2x        0.        C2z
   H   0.          y3       z3
   H   0.         -y3       z3
   H   C2x         y3       C2z-z3 
   H   C2x        -y3       C2z-z3 
end

BasisDefaults
   BasisType TZ2P
   Core NONE
End

END INPUT
eor