[CP2K-user] [CP2K:16243] Improve extrapolation between relaxation steps?
Nicholas Winner
nwinner at berkeley.edu
Tue Nov 16 17:58:59 UTC 2021
Hello all,
When I run a relaxation for a complex system, e.g. in my case a defective
transition metal oxide with hybrid dft on a modest ~200 atom supercell,
each SCF still takes quite a long time to converge.
I originally came from vasp before switching to cp2k, and it in that code,
my experience was that once the first scf loop converged, the next
relaxation step would take much less time, and so on until the last few
steps converged in just a few iterations. This isn't my experience with
CP2K though. Running CG on my most recent relaxation I still find that
after more than 20 relaxation steps, 40-50 scf steps are required to
achieve convergence.
Is this something that I could improve by changing certain settings? Below
is the relevant info for my input file. Please note that I understand
FULL_KINETIC and CG might lead to slower convergence than FULL_ALL + DIIS,
but my question lies in why convergence is not appreciably speeding up
rather than its absolute speed.
-Nick
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
BASIS_SET_FILE_NAME BASIS_ADMM
BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
UKS T
MULTIPLICITY 0
CHARGE 4
&SCF
MAX_ITER_LUMO 400
MAX_SCF 50
EPS_SCF 1e-06
SCF_GUESS RESTART
&OT
ALGORITHM STRICT
MINIMIZER CG
LINESEARCH 2PNT
PRECONDITIONER FULL_KINETIC
ENERGY_GAP 0.01
ROTATION F
OCCUPATION_PRECONDITIONER F
&END OT
&OUTER_SCF
EPS_SCF 1e-06
MAX_SCF 20
&END OUTER_SCF
&END SCF
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD None
METHOD BASIS_PROJECTION
&END AUXILIARY_DENSITY_MATRIX_METHOD
&QS
EPS_DEFAULT 1e-12
EPS_PGF_ORB 1e-16
EXTRAPOLATION PS
METHOD GPW
&END QS
&MGRID
NGRIDS 5
CUTOFF 550.0
REL_CUTOFF 50.0
&END MGRID
&XC
&XC_FUNCTIONAL NO_SHORTCUT
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&XWPBE
SCALE_X 0.063
SCALE_X0 0.877
OMEGA 0.07
&END XWPBE
&PBE_HOLE_T_C_LR
SCALE_X 0.123
CUTOFF_RADIUS 5.930000000000001
&END PBE_HOLE_T_C_LR
&END XC_FUNCTIONAL
&HF
FRACTION 1.0
&SCREENING
EPS_SCHWARZ 1e-07
EPS_SCHWARZ_FORCES 1e-06
SCREEN_P_FORCES T
SCREEN_ON_INITIAL_P T
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIX_CL_TRUNC
OMEGA 0.07
SCALE_COULOMB 0.06
SCALE_LONGRANGE 0.063
CUTOFF_RADIUS 5.930000000000001
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&LOAD_BALANCE
RANDOMIZE T
&END LOAD_BALANCE
&MEMORY
EPS_STORAGE_SCALING 0.1
MAX_MEMORY 2000
&END MEMORY
&END HF
&END XC
&END DFT
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a81310ab-a517-4a98-8651-b0ea0618263fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211116/617e4831/attachment.htm>
More information about the CP2K-user
mailing list