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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 21:29] – ibethuneexercises:2016_summer_school:geometry_and_cell_optimization [2016/08/23 06:57] – ibethune
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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: 2020/08/21 10:15 by 127.0.0.1