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 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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where the template input '' | where the template input '' | ||
- | |||
- | You will also need to initial geometry file '' | ||
< | < | ||
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&END MOTION | &END MOTION | ||
+ | </ | ||
+ | |||
+ | You will also need to initial geometry file '' | ||
+ | < | ||
+ | REMARK | ||
+ | CRYST1 | ||
+ | HETATM | ||
+ | HETATM | ||
+ | HETATM | ||
+ | HETATM | ||
+ | HETATM | ||
+ | HETATM | ||
+ | HETATM | ||
+ | HETATM | ||
+ | TER | ||
+ | END | ||
</ | </ | ||
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Copy the input template to a new file and change the '' | Copy the input template to a new file and change the '' | ||
- | If you have access a machine with several cores (16 or so ideally) | + | If you are running on ARCHER, use some larger parallel jobs to check whether increasing the supercell size ('' |
exercises/2016_summer_school/geometry_and_cell_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1