[CP2K-user] need suggestions to speed up hybrid functionals with ADMM
Matt W
mattwa... at gmail.com
Mon Sep 23 17:01:37 UTC 2019
Hi,
to get reasonable hybrid performance you need to get all the two-electron
integrals into memory. Then the first scf step will be much longer than the
others.
To try and reduce the number of two-electron integrals you need to screen
out the many tiny ones.
&SCREENING
EPS_SCHWARZ 1.0E-12
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
try changing to
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
and restart from a converged GGA calculation. If it doesn't converge you
may need to decrease EPS_SCHWARZ
EPS_SCHWARZ should really be a convergence parameter, but if the SCF works,
probably it is small enough. The Aluminium ADMM basis might be a problem
too, but see if this helps.
Matt
On Sunday, September 22, 2019 at 2:23:23 AM UTC+1, Geng Sun wrote:
>
> 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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