[CP2K-user] OT for Aluminum Oxide?
MD Simulation
mdsimula... at gmail.com
Sat Feb 15 13:58:56 UTC 2020
Does anyone know if the OT method could be used for aluminum oxide
(Al2O3)? It seemed a bit slow when I tried it compared to using SMEAR.
Here's my two SCF solving routines, the OT method is slow, ~9s per SCF
iteration, while the SMEAR method is ~3s per SCF iteration. Thanks for the
help.
#### OT
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 200
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-8
&END OUTER_SCF
&END SCF
####
#### Fast SMEAR
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 200
ADDED_MOS 10
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING .TRUE.
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300.0
&END SMEAR
&END SCF
####
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200215/75d9dfe6/attachment.htm>
More information about the CP2K-user
mailing list