... | ... | @@ -5,7 +5,7 @@ ab-initio molecular simulations adsorption dynamics of CO2 on a CaO(001) surface |
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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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* positions and identities of ca. 35 atoms
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* positions and identities of 35 atoms
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### prepare the preconfigured VisIt session for UseCase1
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... | ... | @@ -25,4 +25,5 @@ click on the Desktop launcher named NOMAD-VIZ_UseCase1 |
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[[usecase1_screenshot1.png]]
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### common analysis workflows |
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\ No newline at end of file |
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### common analysis workflows
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