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ab_initio_multiple_spawning_dynamics [2023/04/04 13:50] – [Ab initio multiple spawning dynamics] doll | ab_initio_multiple_spawning_dynamics [2023/04/04 13:56] – explain units of timesteps, see email from Lea-Maria Ibele doll | ||
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==== Control.dat ==== | ==== Control.dat ==== | ||
- | Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below). | + | Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below). Also time steps are in au, 1 au = 0.0241888 femtoseconds. |
^ Initialization | ^ Initialization |