events:2018_summer_school:scf_setup
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events:2018_summer_school:scf_setup [2018/06/17 08:45] – [Traditional Diagonalisation (TD)] mwatkins | events:2018_summer_school:scf_setup [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Line 30: | Line 30: | ||
SCF_GUESS ATOMIC | SCF_GUESS ATOMIC | ||
# SCF_GUESS | # SCF_GUESS | ||
- | EPS_SCF | + | EPS_SCF |
&MIXING | &MIXING | ||
ALPHA 0.4 | ALPHA 0.4 | ||
Line 155: | Line 155: | ||
&GLOBAL | &GLOBAL | ||
PROJECT H2O-32 | PROJECT H2O-32 | ||
- | RUN_TYPE | + | RUN_TYPE |
PRINT_LEVEL MEDIUM | PRINT_LEVEL MEDIUM | ||
&END GLOBAL | &END GLOBAL | ||
</ | </ | ||
- | < | + | < |
This uses a rather small BASIS_SET DVZP-GTH which is much too small for production runs. | This uses a rather small BASIS_SET DVZP-GTH which is much too small for production runs. | ||
Repeat the calculation using | Repeat the calculation using | ||
- | BASIS_SET TZV2P-GTH | + | |
- | BASIS_SET DZVP-MOLOPT-GTH | + | |
- | BASIS_SET TZV2P-MOLOPT-GTH | + | BASIS_SET DZVP-MOLOPT-GTH |
+ | BASIS_SET TZV2P-MOLOPT-GTH | ||
+ | |||
+ | You should change the basis set for each atomic type (kind) in each case. | ||
</ | </ | ||
===== Orbital Transformation (OT) ===== | ===== Orbital Transformation (OT) ===== | ||
+ | |||
+ | We can see the effect of changing to the OT method by simply changing the SCF section. | ||
+ | |||
+ | < | ||
+ | &SCF | ||
+ | SCF_GUESS ATOMIC | ||
+ | EPS_SCF 1.0E-06 | ||
+ | MAX_SCF 20 | ||
+ | &OT ON | ||
+ | MINIMIZER DIIS | ||
+ | PRECONDITIONER FULL_ALL | ||
+ | ENERGY_GAP 0.001 | ||
+ | &END OT | ||
+ | & | ||
+ | MAX_SCF 2 | ||
+ | &END OUTER_SCF | ||
+ | &END SCF | ||
+ | </ | ||
+ | |||
+ | < | ||
+ | See how OT compares with TD for the different basis sets you ran previously. | ||
+ | </ | ||
+ | |||
+ | =====Other parameters===== | ||
+ | |||
+ | There are other factors that influence the effectiveness of the setups. | ||
+ | |||
+ | < | ||
+ | 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 tip> | ||
+ | Also change the pseudopotential you are using in the KIND sections so it matches the functional. | ||
+ | </ | ||
+ | |||
+ | < | ||
+ | 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. | ||
+ | </ | ||
+ | |||
+ | < | ||
+ | And of course, probably the most important ' |
events/2018_summer_school/scf_setup.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1