[CP2K-user] [CP2K:22236] Re: Why is DZVP-MOLOPT-GTH much slower than DZVP-MOLOPT-SR-GTH in CP2K?

[Marcella Iannuzzi]

Hi 

The output reports the total number of atomic orbitals, i.e., the size of 
the matrix that is  diagonalised. If the calculation is dominated by the 
diagonalization step, this size has a strong impact on the timings.
And yes, as you can check from the BASIS_MOLOPT library, the short range 
 basis set is  less diffuse 
C DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4
1

 2 0 2 7 2 2 1

      6.132624767898 -0.105576563700  0.024850587600  0.035098108400 
-0.056712999000  0.037469425800

      2.625196064782 -0.174866621100  0.147440856000  0.114197930900 
-0.076743951500  0.071047574800

      1.045456957247  0.064464981400 -0.421418379200  0.215908137300 
-0.528056757000  0.619330561200

    
  0.478316330874  0.830447035300  0.823051336800  0.355929151000  0.394594045700  0.710730857000

    
  0.178617414302  0.371911373800  0.184880712100  0.271541842000  0.721247475800  0.389148235000

      0.075144725465  0.006174464000 
-0.742086051600  0.056256557700  0.733902531700  0.346374124100

      0.030286753006  0.008966477300  0.083382192000  0.004998059700  
0.248172175500 -0.005142430900



 C DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4

 1

 2 0 2 5 2 2 1

      5.605330751705  0.111532881900  0.466507483200 -0.064868978500 
-0.055475693400  0.029952774600

      2.113016390533  0.153142194100  0.144113212800 -0.200470255700 
-0.216165175200  0.070784458800

      0.769911454810 -0.321396879400  0.029364880900 -0.413141730100 
-0.436624272300  0.674601058600

      0.348157086385 -0.610926421600  0.929470388400 
-0.415337139200  0.784000698400  0.173652061800

      0.128212254710 -0.133990862800  1.066914331200 
-0.288527673600  0.987908135000  1.036317024700

Regards
Marcella
On Saturday, May 16, 2026 at 5:01:11 PM UTC+2 Donovan K wrote:

> 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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