Differences

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--- events:2018_summer_school:scf_setup [2018/06/17 09:17] – [Traditional Diagonalisation (TD)] mwatkins
+++ events:2018_summer_school:scf_setup [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 177: / Line 177: @@
 <code>
 &SCF
-  SCF_GUESS RESTART
+  SCF_GUESS ATOMIC
   EPS_SCF 1.0E-06
   MAX_SCF 20
@@ Line 192: / Line 192: @@
 <note>**TASK**
+See how OT compares with TD for the different basis sets you ran previously.
+</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>