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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]
ibethune
exercises: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 ยท Last modified: 2016/08/23 19:18 by ibethune