Caffeine Example

The example input files for the three coloured isosurface examples,

were produced by running Castep with inputs of

caffeine.cell

%block LATTICE_CART
ang
 15.0000000   0.0000000   0.0000000
  0.0000000  15.0000000   0.0000000
  0.0000000   0.0000000  10.0000000
%endblock LATTICE_CART

%block POSITIONS_ABS
ang
  C  3.300500000  5.446500000  5.777000000
  N  3.311500000  4.097500000  5.473000000
  C  2.065500000  3.320500000  5.544000000
  C  4.490500000  3.475500000  5.101000000
  C  5.676500000  4.214500000  5.033000000
  C  5.654500000  5.580500000  5.344000000
  N  4.467500000  6.184500000  5.713000000
  C  4.446500000  7.617500000  6.039000000
  N  6.900500000  6.055500000  5.206000000
  C  7.720500000  5.068500000  4.823000000
  N  6.984500000  3.904500000  4.706000000
  C  7.494500000  2.583500000  4.310000000
  O  4.494500000  2.168500000  4.807000000
  O  2.153500000  6.040500000  6.137000000
  H  1.951500000  2.908500000  6.544000000
  H  2.102500000  2.509500000  4.820000000
  H  1.220500000  3.968500000  5.320000000
  H  4.247500000  8.192500000  5.137000000
  H  5.410500000  7.910500000  6.451000000
  H  3.665500000  7.810500000  6.771000000
  H  8.779500000  5.165500000  4.636000000
  H  7.426500000  2.478500000  3.229000000
  H  6.900500000  1.807500000  4.788000000
  H  8.533500000  2.488500000  4.619000000
%endblock POSITIONS_ABS

caffeine.param

WRITE_CST_ESP : true
WRITE_FORMATTED_POTENTIAL : true

The calculation is larger than most of the examples on this site: expect it to take tens of core-minutes.

The two input files used were then created with

c2x --cube caffeine.pot_fmt caffeine_pot.cube
c2x -cv --cube caffeine.check caffeine_chg.cube