[CP2K-user] [CP2K:22234] Why is DZVP-MOLOPT-GTH much slower than DZVP-MOLOPT-SR-GTH in CP2K?

[Donovan K]

Hi all,

I noticed that DZVP-MOLOPT-GTH is significantly slower than 
DZVP-MOLOPT-SR-GTH in my CP2K calculations, even though the setup is 
otherwise identical.


=========================================
 CP2K| version string:                                       CP2K version 
2025.1
 CP2K| source code revision number:                                 
 git:9635df4
 CP2K| cp2kflags: omp libint fftw3 libxc libgrpp pexsi elpa parallel 
scalapack c
 CP2K|            osma quip xsmm plumed2 spglib libdftd4 sirius libvori 
libbqb l
 CP2K|            libtorch libvdwxc hdf5 trexio
 CP2K| is freely available from                           
 https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Jan 14 12:16:35 UTC 
2025
 CP2K| Program compiled on                                         
 7282285e16d1
 CP2K| Program compiled for                                               
 local
 CP2K| Data directory path                                       
 /opt/cp2k/data
 CP2K| Input file name                                     
 xtal-molopt-sr-9.inp

=========================================

The only difference is the presence of SR.

Example:
   &KIND C 
       ELEMENT C 
       BASIS_SET DZVP-MOLOPT-GTH 
       POTENTIAL GTH-PBE-q4 
  &END KIND

vs
   &KIND C
       ELEMENT C
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q4
  &END KIND

=================

&DFT
  BASIS_SET_FILE_NAME BASIS_MOLOPT
  POTENTIAL_FILE_NAME POTENTIAL

  &QS
    EPS_DEFAULT 1.0E-10
  &END QS

  &MGRID
    CUTOFF 500 
    REL_CUTOFF 50
  &END MGRID

  &XC
  &XC_FUNCTIONAL PBE
  &END XC_FUNCTIONAL

&END XC

&SCF
  SCF_GUESS ATOMIC
  EPS_SCF 1.0E-7
  MAX_SCF 300
&END SCF

&END DFT

=================



Computing time:

*1. DZVP-MOLOPT-GTH*
  Step     Update method      Time    Convergence         Total energy   
 Change
     1 P_Mix/Diag.   *13.3  *   1.37995875      -343.8583303534 -3.44E+02

*1. DZVP-MOLOPT-SR-GTH*
  Step     Update method      Time    Convergence         Total energy   
 Change
     1 P_Mix/Diag. 0.40E+00   * 1.6*     0.97935146      -341.1328952493 
-3.41E+02

Is this expected behavior?
Does DZVP-MOLOPT-GTH introduce substantially more diffuse functions or a 
larger overlap matrix compared to the SR version?

Thanks!


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