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Modifying configurations


The cfgscale script scales a .cfg file, moving the nuclei and electrons further apart, but keeping the electron sizes fixed:

  cfgscale [*.cfg] [factor_x] [factor_y] [factor_z]


The cfgtrans script translates a .cfg file by the specified vector while respecting periodic boundaries (nuclei and electrons are wrapped around):

  cfgtrans [*.cfg] [dx] [dy] [dz]


The cfgrepeat script repeats a periodic .cfg file nx/ny/nz times to create a periodic supercell:

  cfgrepeat [*.cfg] [nx] [ny] [nz]

Julius 2008-04-29