exercises:2015_cecam_tutorial:geometry_and_cell_optimization
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| exercises:2015_cecam_tutorial:geometry_and_cell_optimization [2015/08/31 21:15] – created mwatkins | exercises:2015_cecam_tutorial:geometry_and_cell_optimization [2015/08/31 21:16] – [Cell optimization of NaCl] mwatkins | ||
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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) ANALYTICALLY! 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) ANALYTICALLY! 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 affects the results. | + | If you have access a machine with several cores (16 or so ideally) check whether increasing the supercell size (NREP variable) |
exercises/2015_cecam_tutorial/geometry_and_cell_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1