slow SCF convergence of MOF with Vanadium

[Alex Lyu]

Hi all,

I am trying to run an NPT simulation with v-mof and water but each scf cycle takes ages to run. I am wondering if I can get some tips on how to improve this? Here is my input file:

 &FORCE_EVAL
   METHOD  QS
   STRESS_TENSOR ANALYTICAL
   &PRINT
      &FORCES ON
      &END FORCES
      # if stress tensor is not need to computed, comment out the below line
      &STRESS_TENSOR ON
      # if stress tensor is not need to computed, comment out the below line
      &END STRESS_TENSOR
   &END PRINT
   &DFT
     LSD
     BASIS_SET_FILE_NAME cp2k-8.2/data/BASIS_MOLOPT
     POTENTIAL_FILE_NAME cp2k-8.2/data/GTH_POTENTIALS
     &SCF
       MAX_SCF  200
       EPS_SCF     5.0000000000000004E-06
       SCF_GUESS  RESTART
      &OT ON
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER CG
      &END
     &END SCF
     &QS
       METHOD  GPW
     &END QS
     &MGRID
       NGRIDS  5
       CUTOFF     4.0000000000000000E+02
       REL_CUTOFF     5.0000000000000000E+01
       SKIP_LOAD_BALANCE_DISTRIBUTED  F
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_GRID
         XC_SMOOTH_RHO  NN50
         XC_DERIV  NN50_SMOOTH
       &END XC_GRID
       &XC_FUNCTIONAL  NO_SHORTCUT
         &PBE  T
            PARAMETRIZATION REVPBE
         &END PBE
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     1.3000000000000000E+01
           TYPE  DFTD3
           PARAMETER_FILE_NAME cp2k-8.2/data/dftd3.dat  
           REFERENCE_FUNCTIONAL PBE
           REFERENCE_C9_TERM  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
   &END DFT
   &SUBSYS
     &CELL
       ABC  13.636000 12.313269 12.357546
       ALPHA_BETA_GAMMA 90.381119 88.315781 100.831375
       PERIODIC  XYZ
     &END CELL
     &KIND H
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q1
     &END KIND
     &KIND O
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q6
     &END KIND
     &KIND V
       BASIS_SET DZVP-MOLOPT-SR-GTH-q13
       POTENTIAL GTH-PBE-q13
     &END KIND
     &KIND C
       BASIS_SET DZVP-MOLOPT-SR-GTH-q4
       POTENTIAL GTH-PBE-q4
     &END KIND
      &KIND Cl
       BASIS_SET DZVP-MOLOPT-SR-GTH-q7
       POTENTIAL GTH-PBE-q7
     &END KIND
     &TOPOLOGY
       COORD_FILE_NAME coord
       COORD_FILE_FORMAT  XYZ
       NUMBER_OF_ATOMS 117
     &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL

[Jürg Hutter]

Hi

you have to give more specific information. This part of the input lokks (on first glance) ok.

A complete output file would help.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Alex Lyu <stefani.a...@gmail.com>
Sent: Thursday, August 21, 2025 4:51 PM
To: cp2k
Subject: [CP2K:21762] slow SCF convergence of MOF with Vanadium

--
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+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/3dd80b76-3808-4e1f-9881-f0cd7fc55871n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/3dd80b76-3808-4e1f-9881-f0cd7fc55871n%40googlegroups.com?utm_medium=email&utm_source=footer>.