Example: Time-dependent DFT calculations for bulk diamond¶

Download Diamond.run

$ADFBIN/band << eor
DefaultsConvention pre2014

TITLE DIAMOND

ACCURACY 5
KSPACE 2

Dependency  Basis=1.e-6

UNITS
   LENGTH ANGSTROM
END

RESPONSE
   nfreq    7
   strtfr   0d0
   endfr    7d-1
END

DEFINE
   AAA=3.57
   HA=AAA/2
END

LATTICE
   0   HA  HA
   HA  0   HA
   HA  HA  0
END

ATOMS
   C  0.00  0.00  0.00
   C  HA/2  HA/2  HA/2
END

BasisDefaults
   BasisType DZ
End

END INPUT
eor