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exercises:2016_summer_school:geometry_and_cell_optimization

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exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:20] ibethune |
exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/23 06:57] ibethune |
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- | where the template input ''template.inp'' is this geometry optimization using the classical forcefield FIST module of CP2K. | + | where the template input ''template.inp'' is this geometry optimization using the classical forcefield FIST module of CP2K. You will also need to initial geometry file ''NaCl.pdb''. |

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- | You will also need to initial geometry file ''NaCl.pdb'' which can be found in ''cp2k/tests/Fist/sample_pdb/NaCl.pdb'' | + | |

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Copy the input template to a new file and change the ''RUN_TYPE'' to ''CELL_OPT''. You'll also need to ask the code to calculate the stress tensor (in ''FORCE_EVAL'' section) ''ANALYTICAL''ly! Also define the ''CUTOFF'' and ''SCALING_FACTOR''. Start the cell optimization from small cells (''SCALING_FACTOR 0.85'') or large cells (''SCALING_FACTOR 1.10'') - do you get the same results? | Copy the input template to a new file and change the ''RUN_TYPE'' to ''CELL_OPT''. You'll also need to ask the code to calculate the stress tensor (in ''FORCE_EVAL'' section) ''ANALYTICAL''ly! Also define the ''CUTOFF'' and ''SCALING_FACTOR''. Start the cell optimization from small cells (''SCALING_FACTOR 0.85'') or large cells (''SCALING_FACTOR 1.10'') - do you get the same results? | ||

- | If you have access a machine with several cores (16 or so ideally) check whether increasing the supercell size (''NREP'' variable) affects the results. | + | If you are running on ARCHER, use some larger parallel jobs to check whether increasing the supercell size (''NREP'' variable) affects the results. |

exercises/2016_summer_school/geometry_and_cell_optimization.txt · Last modified: 2016/08/23 19:18 by ibethune

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