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| Both sides previous revision Previous revision Next revision | Previous revision Next revisionBoth sides next revision | ||
| ab_initio_multiple_spawning_dynamics [2023/03/30 06:41] – explain how to generate this file 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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| - | ====== Ab initio multiple spawning dynamics ====== | + | ====== Ab initio multiple spawning dynamics |
| //AIMS// is a multi-state first-principles dynamics program written by\\ | //AIMS// is a multi-state first-principles dynamics program written by\\ | ||
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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 | ||