[CP2K-user] [CP2K:21430] Re: SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)

[Frederick Stein]

Dear Sam,
Your EPS_DEFAULT is definitely too high, reduce to at least 1.0E-10, better 
1.0E-12 or even lower. Keep EPS_PGF_ORB with its default (comment the line 
out or remove it). In addition, you may also try to increase the CUTOFF.
Best,
Frederick

劉易 schrieb am Montag, 5. Mai 2025 um 07:43:12 UTC+2:

> Dear CP2K community,
>
> I am currently using CP2K to compute the interaction energy of a 
> chloroform dimer with BSSE correction, following the counterpoise method. 
> However, I am encountering serious SCF convergence issues when using the 
> SCAN meta-GGA functional.
>
> Has anyone experienced similar issues with SCAN functional in dimer 
> calculations? Is there any recommended strategy for improving SCF 
> convergence in these cases? Any advice on practical workarounds would be 
> greatly appreciated.
>
> Thank you in advance for your help.
>
> Here’s my input file:
> &GLOBAL
>   PROJECT D_dimer_DISTANCE
>   RUN_TYPE BSSE
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>     POTENTIAL_FILE_NAME  POTENTIAL
>     CHARGE 0
>     MULTIPLICITY 1
>
>     &MGRID
>       CUTOFF 700
>     &END MGRID
>
>     &QS
>       METHOD GPW
>       EPS_DEFAULT  1.0E-8
>       EPS_PGF_ORB  1.0E-8
>     &END QS
>
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-7
>       MAX_SCF 3000
>       &OT
>         MINIMIZER       DIIS
>         SAFE_DIIS       T 
>         PRECONDITIONER  FULL_SINGLE_INVERSE
>         ENERGY_GAP      0.002
>         STEPSIZE        0.05
>       &END
>       &OUTER_SCF
>         EPS_SCF 1.0E-7
>         MAX_SCF 500
>       &END
>     &END SCF
>     
>     &POISSON            
>       PERIODIC NONE
>       PSOLVER  IMPLICIT   
>     &END POISSON
>
>     &XC
>       &XC_FUNCTIONAL 
>         &MGGA_X_SCAN
>         &END MGGA_X_SCAN
>         &MGGA_C_SCAN
>         &END MGGA_C_SCAN
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC 16.0 10.0 10.0
>       PERIODIC NONE           ! Non periodic calculation.
>     &END CELL
>
>     &COORD
> C    0.0000000    0.0000000    0.0000000
> H    1.0817310    0.0000000    0.0000000
> Cl  -0.5404300    1.6724230    0.0000000
> Cl  -0.5404300   -0.8362120   -1.4483610
> Cl  -0.5404300   -0.8362120    1.4483610
> C    3.0000000    0.0000000    0.0000000
> H    4.0818090    0.0000000    0.0000000
> Cl   2.4467380    1.6699320    0.0000000
> Cl   2.4467380   -0.8349660   -1.4462040
> Cl   2.4467380   -0.8349660    1.4462040
>     &END COORD
>
>     
>     &KIND C_ghost
>       ELEMENT C
>       GHOST T
>       BASIS_SET TZVP-MOLOPT-GTH-q4
>       POTENTIAL GTH-SCAN-q4
>     &END KIND
>
>     &KIND H_ghost
>       ELEMENT H
>       GHOST T
>       BASIS_SET TZVP-MOLOPT-GTH-q1
>       POTENTIAL GTH-SCAN-q1    
>     &END KIND
>
>     &KIND Cl_ghost
>       ELEMENT Cl
>       GHOST T
>       BASIS_SET TZVP-MOLOPT-GTH-q7
>       POTENTIAL GTH-SCAN-q7    
>     &END KIND
>
>     &KIND C
>       ELEMENT C
>       BASIS_SET TZVP-MOLOPT-GTH-q4
>       POTENTIAL GTH-SCAN-q4
>     &END KIND
>
>     &KIND H
>       ELEMENT H
>       BASIS_SET TZVP-MOLOPT-GTH-q1
>       POTENTIAL GTH-SCAN-q1    
>     &END KIND
>
>     &KIND Cl
>       ELEMENT Cl
>       BASIS_SET TZVP-MOLOPT-GTH-q7
>       POTENTIAL GTH-SCAN-q7    
>     &END KIND
>   &END SUBSYS
>
>   &BSSE
>     &FRAGMENT
>       LIST 1..5  !  monomer A
>     &END FRAGMENT
>
>     &FRAGMENT
>       LIST 6..10  !  monomer B
>     &END FRAGMENT
>
>     &CONFIGURATION
>       GLB_CONF 1 1    ! First & Second FRAGMENT are being used.
>       SUB_CONF 1 1    ! E_AB, dimer energy.
>       CHARGE 0
>       MULTIPLICITY 1
>     &END CONFIGURATION
>
>     &CONFIGURATION
>       GLB_CONF 1 0    ! Only First FRAGMENT is being used.
>       SUB_CONF 1 0    ! E_A, B as ghost, monomer A energy.
>       CHARGE 0
>       MULTIPLICITY 1
>     &END CONFIGURATION
>
>     &CONFIGURATION
>       GLB_CONF 0 1    ! Only Second FRAGMENT is being used.
>       SUB_CONF 0 1    ! E_B, A as ghost, monomer B energy.
>       CHARGE 0
>       MULTIPLICITY 1
>     &END CONFIGURATION
>
>     &CONFIGURATION
>       GLB_CONF 1 1    ! First & Second FRAGMENT are being used.
>       SUB_CONF 1 0    ! E_AB(A), B as ghost, monomer A + ghost B
>       CHARGE 0
>       MULTIPLICITY 1
>     &END CONFIGURATION
>
>     &CONFIGURATION
>       GLB_CONF 1 1    ! First & Second FRAGMENT are being used.
>       SUB_CONF 0 1    ! E_AB(B), A as ghost, monomer B + ghost A
>       CHARGE 0
>       MULTIPLICITY 1
>     &END CONFIGURATION
>     
>     &FRAGMENT_ENERGIES 
>     &END FRAGMENT_ENERGIES
>     
>     ! E_BSSE = E_AB - (E_A + E_B) + (E_AB(A) + E_AB(B))
>    
>     #&PRINT
>     
>     #&END PRINT
>   &END BSSE
> &END FORCE_EVAL
>
>
>
> Best regards,
>
> Sam
>

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