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events:2018_summer_school:scf_setup [2018/06/17 09:24] – [Orbital Transformation (OT)] mwatkinsevents:2018_summer_school:scf_setup [2018/06/17 09:39] – [Other parameters] mwatkins
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 See how OT compares with TD for the different basis sets you ran previously. See how OT compares with TD for the different basis sets you ran previously.
 </note> </note>
 +
 +=====Other parameters=====
 +
 +There are other factors that influence the effectiveness of the setups.
 +
 +<note>**TASK**
 +Exchange correlation functional. 
 +
 +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.
 +</note>
 +
 +<note tip>
 +Also change the pseudopotential you are using in the KIND sections so it matches the functional.
 +</note>
 +
 +<note>**TASK**
 +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.
 +You could also explore how the methods scale with number of processors used.
 +</note>
 +
 +<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>
events/2018_summer_school/scf_setup.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1