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--- exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:18] – ibethune
+++ exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/23 06:57] – ibethune
@@ Line 20: / Line 20: @@
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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''.
 <code>
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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?
-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.