Examples

Examples of DFTB calculations can be found in the $ADFHOME/examples/dftb directory. Here is a run script for one such example:

$ADFBIN/dftb << eor

Geometry
  RunType GO
  Optim Delocal
  Converge Grad=0.0001
End

Atoms
    C         0.000000  0.000000  0.000000
    C         1.402231  0.000000  0.000000
    C         2.091015  1.220378  0.000000
    C         1.373539  2.425321  0.004387
    C        -0.034554  2.451759  0.016301
    C        -0.711248  1.213529  0.005497
    O        -0.709522  3.637718  0.019949
    C        -2.141910  1.166077 -0.004384
    O        -2.727881  2.161939 -0.690916
    C        -0.730162  4.530447  1.037168
    C        -0.066705  4.031914  2.307663
    H        -0.531323 -0.967191 -0.007490
    H         1.959047 -0.952181 -0.004252
    H         3.194073  1.231720 -0.005862
    H         1.933090  3.376356 -0.002746
    O        -2.795018  0.309504  0.548870
    H        -2.174822  2.832497 -1.125018
    O        -1.263773  5.613383  0.944221
    H        -0.337334  4.693941  3.161150
    H         1.041646  4.053111  2.214199
    H        -0.405932  3.005321  2.572927
End

eor