[CP2K-user] [CP2K:21427] SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)
劉易
sam052799 at gmail.com
Mon May 5 05:12:18 UTC 2025
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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