events:2018_summer_school:scf_setup
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events:2018_summer_school:scf_setup [2018/06/17 09:25] – mwatkins | events:2018_summer_school:scf_setup [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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=====Other parameters===== | =====Other parameters===== | ||
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+ | There are other factors that influence the effectiveness of the setups. | ||
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+ | < | ||
+ | Exchange correlation functional. | ||
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+ | We were using LDA (the particular parameterization is called PADE in CP2K). Try changing the functional to `PBE` (in the `XC` section) and see how this changes convergence. | ||
+ | </ | ||
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+ | <note tip> | ||
+ | Also change the pseudopotential you are using in the KIND sections so it matches the functional. | ||
+ | </ | ||
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+ | < | ||
+ | System size affects the efficiency too. You can find larger water boxes in the '' | ||
+ | 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. | ||
+ | </ | ||
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+ | < | ||
+ | And of course, probably the most important ' |
events/2018_summer_school/scf_setup.1529227502.txt.gz · Last modified: 2020/08/21 10:14 (external edit)