Marion Nanosystems
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NanoLanguage Scripter
Generate complete NanoLanguage scripts with a few mouse clicks.
Set up a calculation method, adjust the numerical parameters, and
select the physical quantities to be calculated.
The NanoLanguage Scripter is a brand new tool, released with Virtual NanoLab 2.0, that generates NanoLanguage scripts ready to be executed.
§ Specify the calculation method and adjust the values of the simulation parameters
§ Select the physical quantities to be calculated
§ Generate and export NanoLanguage scripts with a single mouse click.
The NanoLanguage Scripter allows you to create complete NanoLanguage scripts without mastering or even learning NanoLanguage. Except for the names of the output files, you don’t need to type a single word. There is no need to memorize the NanoLanguage syntax, worrying about spelling mistakes, or spend too much of your valuable time writing scripts.
All numerical parameters relevant for the calculation are available in the Scripter as soon as you drop a configuration on the tool. As in Atomistix ToolKit, all parameters have default values chosen to give accurate results within a reasonable computation time. These values can always be adjusted to be optimal for your particular system and computational resources.
The Analysis tab lists physical quantities
§ Total energy, electron, density, effective potential, ...
§ Mulliken population, atomic forces, Fermi energy, ...
§ Transmission coefficients, transmission eigenvalues and eigenchannels, ...
Just click to select the ones you wish to calculate.
The NanoLanguage Scripter can also be used to restore an already completed calculation. This is particularly useful when you realize that you need to calculate additional physical quantities but don't have time to repeat the time-consuming and memory-demanding self-consistent field calculations.
The NanoLanguage scripts created by the Scripter are nicely formatted and commented to be easy to read and understand, and can be edited in your favorite text editor.
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The physical quantities displayed under the Analysis tab depend on the system type (here two-probe).
The default values of the numerical parameters can be changed under the Method tab.
