#! /bin/sh

# ==============================
# The input
# ==============================

"$ADFBIN/band" <<eor
TITLE Quality

NumericalQuality Normal

ZlmFit
   Quality Normal
End

BeckeGrid
   Quality Basic
End

KSpace
   Quality Basic
End

SoftConfinement
   Quality VeryGood
End

UNITS
    length Angstrom
    angle Degree
END

ATOMS 
   C  -2.543276676    0.646016253   -0.226282061
   C  -1.380007216   -0.349821933   -0.099968062
   C   1.066549862   -0.581911934   -0.064823014
   C   2.223931363    0.423839954   -0.118070453
   N  -0.149937993    0.193000383   -0.179010633
   N   3.452833267   -0.128914507   -0.101813389
   O  -1.589886979   -1.564606357    0.062390357
   O   2.010772661    1.647347397   -0.186192833
   H  -2.480330907    1.422845016    0.554868474
   H   3.629655835   -1.142731500   -0.018098016
   H  -2.511564496    1.180719545   -1.193540463
   H   0.024515371    1.206808884   -0.244500253
   H   1.160598100   -1.320381370   -0.884522980
   H   1.071343640   -1.136930542    0.888913220
END

Lattice
   7.211585775    0.000000000    0.000000000
End

BasisDefaults
   BasisType DZ
   Core Large
End

XC
   GGA PBE
END

end input
eor