howto:geometry_optimisation
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| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| howto:geometry_optimisation [2014/02/09 14:59] – geometry_optimisation renamed to howto:geometry_optimisation oschuett | howto:geometry_optimisation [2014/02/09 15:14] – oschuett | ||
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| - | ====== | + | ====== |
| + | ===== Introduction ===== | ||
| This tutorial is designed to illustrate how to relax the structure | This tutorial is designed to illustrate how to relax the structure | ||
| of a system (without changing the cell dimensions) using '' | of a system (without changing the cell dimensions) using '' | ||
| Line 16: | Line 17: | ||
| tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]). | tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]). | ||
| - | ====== Input Files ====== | ||
| + | ===== Input Files ===== | ||
| The input file for a geometry calculation is shown below: | The input file for a geometry calculation is shown below: | ||
| Line 187: | Line 188: | ||
| so that the water molecule will not move around while its structure | so that the water molecule will not move around while its structure | ||
| is being relaxed. | is being relaxed. | ||
| - | ====== Results ====== | ||
| + | |||
| + | ===== Results ===== | ||
| The example is run using the serial version of the '' | The example is run using the serial version of the '' | ||
howto/geometry_optimisation.txt · Last modified: 2024/01/15 09:23 by oschuett