[CP2K-user] need suggestions to speed up hybrid functionals with ADMM
Geng Sun
sungen... at gmail.com
Sun Sep 22 01:23:23 UTC 2019
Dear CP2K users,
I am trying to optimize alumina supported Cu oxide clusters with hybrid
functional (hse06),
The ADMM method looks very promising because of its efficiency.
The system I am studying is rather large, which contains about 240 atoms
for substrate(Al2O3) and another 10 atoms for CuxOy clusters.
Below is the input I used for the calculation.
Now the difficulty is that a single SCF step (an electronic step) with this
input still needs about 2~3 hours (the first one takes 7 hours). (I am
using 256 CPUs for this calculation). Hence it is very difficult to carry
out further optimizations with this setup.
As a reference, I also used VASP to conduct HSE06 calculation for this
structure, and VASP takes 1 hour to complete an SCF step and gets
convergence in 30 steps (with also 256 CPUs)
My question is whether my test is reliable or not? If it is not consistent
with the general impression of experienced users, what can be improved?
Thank you very much in advance.
Best,
Geng
&FORCE_EVAL
&DFT
UKS
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
&MGRID
CUTOFF 400
COMMENSURATE
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT .True.
EPS_PGF_ORB 1.0E-32
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD MO_DIAG
&END AUXILIARY_DENSITY_MATRIX_METHOD
&SCF
EPS_SCF 5.0E-7
MAX_SCF 30
SCF_GUESS RESTART
&OT
ENERGY_GAP 0.002
LINESEARCH 3PNT
PRECONDITIONER FULL_ALL
MINIMIZER CG
&END OT
&OUTER_SCF
EPS_SCF 5.0E-7
MAX_SCF 40
&END OUTER_SCF
&END SCF
&XC
!&XC_GRID
! USE_FINER_GRID T
!&END XC_GRID
&XC_FUNCTIONAL
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
OMEGA 0.11
&END XWPBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1.0E-12
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&INTERACTION_POTENTIAL
CUTOFF_RADIUS 6.0
POTENTIAL_TYPE SHORTRANGE
OMEGA 0.11
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 2400
EPS_STORAGE_SCALING 0.1
&END MEMORY
&END HF
&END XC
&PRINT
&MO
OCCUPATION_NUMBERS TRUE
&EACH
QS_SCF 0
&END EACH
&END MO
&END PRINT
&END DFT
&SUBSYS
&KIND Cu
BASIS_SET TZV2P-MOLOPT-SR-GTH
BASIS_SET AUX_FIT FIT11
POTENTIAL GTH-PBE-q11
&END KIND
&KIND O
BASIS_SET TZVP-MOLOPT-GTH
BASIS_SET AUX_FIT pFIT3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Al
BASIS_SET TZVP-MOLOPT-SR-GTH
BASIS_SET AUX_FIT FIT9
POTENTIAL GTH-PBE-q3
&END KIND
&END SUBSYS
&PRINT
&FORCES ON
LOG_PRINT_KEY True
&END FORCES
&END PRINT
&END FORCE_EVAL
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