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

[Matt W]

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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