[CP2K-user] need suggestions to speed up hybrid functionals with ADMM

[Geng Sun]

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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