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events:2018_summer_school:scf_setup [2018/06/17 09:38]
mwatkins [Other parameters]
events:2018_summer_school:scf_setup [2018/06/17 09:39] (current)
mwatkins [Other parameters]
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 System size affects the efficiency too. You can find larger water boxes in the ''​${main directory of my cp2k installation}/​tests/​QS/​benchmarks''​ directory, or {{https://​sourceforge.net/​p/​cp2k/​code/​HEAD/​tree/​trunk/​cp2k/​tests/​QS/​benchmark/​|online}}. System size affects the efficiency too. You can find larger water boxes in the ''​${main directory of my cp2k installation}/​tests/​QS/​benchmarks''​ directory, or {{https://​sourceforge.net/​p/​cp2k/​code/​HEAD/​tree/​trunk/​cp2k/​tests/​QS/​benchmark/​|online}}.
 Change the CELL parameters and the coordinates of the atoms and see how the methods scale. Change the CELL parameters and the coordinates of the atoms and see how the methods scale.
 +You could also explore how the methods scale with number of processors used.
 </​note>​ </​note>​
  
 <​note>​**TASK** <​note>​**TASK**
 And of course, probably the most important '​parameter'​ is the system itself. Water is quite well behaved - largely meaning it is closed shell and has a large band gap. Try similar tests on a system you are interested in!</​note>​ And of course, probably the most important '​parameter'​ is the system itself. Water is quite well behaved - largely meaning it is closed shell and has a large band gap. Try similar tests on a system you are interested in!</​note>​
events/2018_summer_school/scf_setup.txt ยท Last modified: 2018/06/17 09:39 by mwatkins