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