[CP2K-user] needs advice to speed up hybrid/ADMM method

[Sun Geng]

Dear CP2K users, 

I would like benchmark  a small periodic system (11 A x 11 A x 11A)  using 
HSE06 functional  with results obtained from VASP,
Here is my input for DFT section:

   &DFT
      BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
      BASIS_SET_FILE_NAME BASIS_MOLOPT
      BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
      BASIS_SET_FILE_NAME BASIS_ADMM
      POTENTIAL_FILE_NAME GTH_POTENTIALS
      WFN_RESTART_FILE_NAME cp2k-RESTART.wfn
      &MGRID
         CUTOFF 320
         COMMENSURATE
      &END MGRID
      &QS
         EXTRAPOLATION PS
         EXTRAPOLATION_ORDER 3
         EPS_DEFAULT  1.0E-11
         EPS_PGF_ORB  1.0E-14
         MAP_CONSISTENT T
      &END QS
      &SCF
         SCF_GUESS RESTART
         EPS_SCF 1.0E-7
         MAX_SCF 300
         ADDED_MOS 100
         &DIAGONALIZATION
            ALGORITHM STANDARD
         &END DIAGONALIZATION
         &SMEAR  ON
            METHOD FERMI_DIRAC
            ELECTRONIC_TEMPERATURE [K] 300
         &END SMEAR
         &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.2
            BETA 1.5
            NBROYDEN 8
         &END MIXING
      &END SCF
      !&XC
      !   &XC_FUNCTIONAL PBE
      !   &END XC_FUNCTIONAL
      !&END XC
      &XC
        &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
          &SCREENING
            EPS_SCHWARZ 1.0E-6
            SCREEN_ON_INITIAL_P T
          &END SCREENING
          &INTERACTION_POTENTIAL
            POTENTIAL_TYPE SHORTRANGE
            OMEGA 0.11
          &END INTERACTION_POTENTIAL
          &MEMORY
            MAX_MEMORY  4000
            EPS_STORAGE_SCALING 0.1
          &END MEMORY
          FRACTION 0.25
        &END HF
      &END XC
      &AUXILIARY_DENSITY_MATRIX_METHOD
          METHOD BASIS_PROJECTION
          ADMM_PURIFICATION_METHOD NONE
      &END AUXILIARY_DENSITY_MATRIX_METHOD
      &PRINT
         &PDOS
            FILENAME pdos
            # print all projected DOS available:
            NLUMO -1
            # split the density by quantum number:
            COMPONENTS
         &END
      &END PRINT
   &END DFT

The calculation restarted from a converged PBE wavefunction.
However, I found that the calculation is quite "slow" ( Vasp needs 240 
seconds for a SCF step, but CP2K needs almost 2400 seconds. Both of them 
are carried out using a computing node with 24 cores and 120 G memory in 
total). I understand it is not easy to compare the different software 
because of very different setups, but I wound expect the ADMM method in 
CP2K should be much faster.

Below is the output.

 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                    
 792

 *** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation      
***
 *** requested with use of a truncated or shortrange potential. The cutoff 
***
 *** radius is larger than half the minimal cell dimension. This may lead  
***
 *** to unphysical total energies. Reduce the cutoff radius in order to    
***
 *** avoid possible problems.                                              
***

  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:      
 11992558561508
  HFX_MEM_INFO| Number of sph. ERI's calculated:                    
157558545566
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                
 16901607068
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                        
   0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:          
91978901962
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                  
13711
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                    
  454
  HFX_MEM_INFO| Total compression factor ERI's RAM:                        
 9.41
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                  
   0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        
0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                          
  24
  HFX_MEM_INFO| Size of buffers [MiB]:                                      
  90
  HFX_MEM_INFO| Number of periodic image cells considered:                  
 123
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                    
3582

     1 NoMix/Diag. 0.20E+00 6553.7     0.12989389     -3154.6382899197 
-3.15E+03

 *** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation      
***
 *** requested with use of a truncated or shortrange potential. The cutoff 
***
 *** radius is larger than half the minimal cell dimension. This may lead  
***
 *** to unphysical total energies. Reduce the cutoff radius in order to    
***
 *** avoid possible problems.                                              
***

     2 Broy./Diag. 0.20E+00 2486.1     0.00624233     -3159.6346919624 
-5.00E+00

 *** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation      
***
 *** requested with use of a truncated or shortrange potential. The cutoff 
***


Is there anything wrong with my input that slows down the calculation?
In particular, the " ERI's calculated on the fly" is not zero which seems 
not good according to a slide from "
https://mattatlincoln.github.io/talks/GhentWorkshop/?print-pdf#/"

Thank you very much in advance
Best Regards,
Geng

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