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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 [2024/02/14 10:54] (current) – external edit 127.0.0.1 | ||
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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 | ||
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|'' | |'' | ||
- | ^ Output | + | ^ Output |
^Parameter | ^Parameter | ||
|Common parameters: | |Common parameters: | ||
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FrequenciesMP.dat contains the normal-mode frequencies and displacements of the molecule in its initial geometry and electronic state (usually the ground state). This information is used in the generation of initial conditions. If '' | FrequenciesMP.dat contains the normal-mode frequencies and displacements of the molecule in its initial geometry and electronic state (usually the ground state). This information is used in the generation of initial conditions. If '' | ||
- | <code - examples/FrequenciesMP.dat> | + | <code - FrequenciesMP.dat> |
6 | 6 | ||
1 A 2 A 3 A 4 A 5 A | 1 A 2 A 3 A 4 A 5 A |