Crystal

We have a licence for Crystal, currently Crystal 17, and I know very little about it...

The licence is in Dr Rutter's name, and requires users to cite Crystal appropriately.

A quick example of running the serial version is as follows:

  $ cp /rscratch/Apps/Crystal/17/test_cases/inputs/test11* .
  $ . /rscratch/Apps/Crystal/17/utils/cry17.bash.TCM 
  $ runcry17 test11

To visualise a charge density (which will be all-electron, so has some very high values), one can try:

  $ cat > vis.d3
  ECH3
  100
  END
  ^D
  $ runprop17 vis test11
  $ xcrysden --cube vis_dat.DENS_CUBE

The isovalue should be set to 0.1 or less to see anything interesting. The value of 100 in the input file gives the number of grid points in each dimension.