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#Use case 1
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# Use case 1: ab-initio molecular simulations (FHI-aims) of the adsorption of a CO2 molecule on a CaO(001) surface
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ab-initio molecular simulations adsorption dynamics of CO2 on a CaO(001) surface with the FHI-aims code
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## Data
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* ca. 400 files (Gaussian cube, 1 per time step) with each:
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* 51x51x97 zones (electron density tabulated on an equidistant Cartesian grid)
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... | ... | @@ -32,7 +32,27 @@ click on the Desktop launcher named NOMAD-VIZ_UseCase1 |
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![visit_screenshot1](usecase1_screenshot1.png "usecase1_screenshot1.png")
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### common analysis workflows
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The preconfigured session (saved as an XML file) presents the user with a number of predefined "views" of the data. Specifically, the following "plots" and "operators" (these are the fundamental concepts of the VisIT tool) have been prepared:
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* a pseudo-realistic volume-rendering plot of the electron density
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* a molecular plot showing a balls-and-sticks model of the atoms
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* a pseudocolor plot with selected contours of two planes (selected by the slice operator)
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* a pseudocolor plot of iso-surfaces of the electron density
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### Instructions for working with the GUI
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The leftmost panel provides the main interaction facilities for (from top to bottom)
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* opening and closing files
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* a time-slider for navigating between time steps
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* buttons for adding plots and operators
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* a number of preconfigured visualizations (a "plot" with a pipeline of "operators").
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* by selecting a plot and toggling the "Hide/Show" button visualizations that are hidden in the default view after starting the session are displayed
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* by double-clicking on an operator or plot (highlighted in blue) a context menu pops up which allows to change the default parameters, e.g., the replication factors of the unit cell (rightmost panel)
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The plots are rendered in the main, central display, which also allows basic mouse interactions such as
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* rotations (left mouse button)
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* translations (shift + left mouse button)
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* zooming (mouse wheel)
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## Interactive graphical analysis with ParaView
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