# to use GPAW/ASE software include this into your .bashrc (or execute in shell) . /group/allatom/asmsoft/build/env.sh # atomic simulation environment https://wiki.fysik.dtu.dk/ase/index.html # building structures: https://wiki.fysik.dtu.dk/ase/ase/build/build.html # GPAW calculator: https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html # optimizing structures: https://wiki.fysik.dtu.dk/gpaw/tutorials/H2/optimization.html # time-dependent DFT https://wiki.fysik.dtu.dk/gpaw/documentation/tddft/timepropagation.html