Example: Periodic aspirin¶

#!/bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Engine DFTB
   Model SCC-DFTB
   ResourcesDir Dresden
   SCC
       Iterations 200
       Converge charge=1.0e-8
   End
EndEngine

System
    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
    Lattice
        40.0   0.0   0.0
         0.0  40.0   0.0
         0.0   0.0  40.0
    End
End

eor