[CP2K-user] How to use DIIS converger?
mdsimula... at gmail.com
mdsimula... at gmail.com
Sun Apr 28 13:51:52 UTC 2019
Hello,
Is this the correct way to use the DIIS SCF converger?
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 200
&OT
MINIMIZER DIIS
&END OT
&MIXING .TRUE.
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF
This section would be located in section: FORCE_EVAL / DFT / SCF / OT
Thanks,
Stacey
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