[CP2K-user] [CP2K:19898] The calculation for cluster (spin polarization+DFTD3+multiplicity)

[Yao Wei]

Dear everyone, 

Nowadays I am trying to run a cluster geometry optimization by cp2k (spin 
polarization+DFTD3+multiplicity). For the 2 atoms cluster. I am wondering 
if my setting is reasonable or not, this is my first time using cp2k for 
spin polarization + DFTD3 + multiplicity. 

Thanks 

Yao

I attached my input files:

*mo.xyz*
    2
 
Mo     0.000000     0.000000     0.000000
Mo     0.000000     0.000000     1.700000

*input.inp*

&GLOBAL
  PROJECT momo
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
      ABC 20.0 20.0 20.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME mo.xyz
    &END TOPOLOGY
    &KIND Mo
      BASIS_SET DZVP-MOLOPT-SR-GTH-q14
      POTENTIAL GTH-PBE-q14 
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME 
/mnt/lustre/a2fs-work1/work/y07/shared/apps/core/cp2k/cp2k-2023.2/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME 
/mnt/lustre/a2fs-work1/work/y07/shared/apps/core/cp2k/cp2k-2023.2/data/GTH_POTENTIALS 

    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &MGRID
      CUTOFF 500
      NGRIDS 5
      REL_CUTOFF 60
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        METHOD BROYDEN_MIXING
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
           &PAIR_POTENTIAL
             TYPE DFTD3
             PARAMETER_FILE_NAME 
 /mnt/lustre/a2fs-work1/work/y07/shared/apps/core/cp2k/cp2k-2023.2/data/dftd3.dat
             REFERENCE_FUNCTIONAL PBE
           &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
&END MOTION

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ab4f281b-7e15-4d47-af40-41718917f4e3n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240213/48c42fc5/attachment.htm>