Element: MD
Setup for molecular dynamics (MD) calculation. The output files are named as ATOM_xyzw.OUT, where x, y, z and w are integer numbers 0-9 and refer to the number of the atom as given in the input file.
| Type: | no content |
| XPath: | /input/MD |
This element allows for specification of the following attributes: coreCorrections, integrationAlgorithm, printAllForces, timeStep, type, valenceCorrections
Attribute: coreCorrections
Evaluates the so-called core corrections in Pulay forces.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/MD/@coreCorrections |
Attribute: integrationAlgorithm
Algorithm employed for the trajectory of the nuclei.
| Type: | choose from: HeunSimplified |
| Default: | "HeunSimplified" |
| Use: | optional |
| XPath: | /input/MD/@integrationAlgorithm |
Attribute: printAllForces
When set to "true", the following components of the total force acting on an ion are printed out: external, Hellmann-Feynman, core and valence corrections.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/MD/@printAllForces |
Attribute: timeStep
Time step of the MD calculation. When doing Ehrenfest MD, if not a multiple of the time step $\Delta t_e$ used in the electronic evolution (RT-TDDFT evolution), it will be automatically rounded down to $n \Delta t_e$, where $n$ is the largest integer lower or equal the ratio between timeStep and $\Delta t_e$.
| Type: | fortrandouble |
| Default: | "0d1" |
| Use: | optional |
| Unit: | atomic units |
| XPath: | /input/MD/@timeStep |
Attribute: type
Type of MD to be performed. In Ehrenfest MD, the outputs are printed out every n steps, where n is given by printAfterIterations.
| Type: | choose from: Ehrenfest |
| Default: | "Ehrenfest" |
| Use: | optional |
| XPath: | /input/MD/@type |
Attribute: valenceCorrections
Evaluates the so-called valence corrections in Pulay forces.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/MD/@valenceCorrections |
Reused Elements
The following elements can occur more than once in the input file. There for they are listed separately.
Data Types
The Input definition uses derived data types. These are described here.