[CP2K-user] [CP2K:17029] CPASSERT failed when trying to restart AIMD with periodic efield

[Jürg Hutter]

Hi

there should be important information printed together with the CPASSERT failure.
Can you provide this, so we get a hint on the source of the problem?

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com>
Sent: Wednesday, May 25, 2022 10:58 AM
To: cp2k at googlegroups.com
Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with periodic efield

Hello all,

I am trying to run an AIMD simulation to calculate wannier centers in the presence of an external electric field (cp2k version 9.1.0). I equilibrate the system (in the presence of the efield) and then use the .restart and .wfn files to run a production simulation. However, during the production run, I encounter the 'CPASSERT failed' error. Here are the important sections of the input file for production simulation:

&EXT_RESTART
  RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart
&END EXT_RESTART

&DFT
      BASIS_SET_FILE_NAME ./BASIS_MOLOPT
      POTENTIAL_FILE_NAME ./GTH_POTENTIALS
  &MGRID
      CUTOFF 280
      REL_CUTOFF 40
      NGRIDS 5
  &END MGRID
  &SCF
     SCF_GUESS RESTART
     MAX_SCF 1000
     &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
     &END OT
  &END SCF

  &PERIODIC_EFIELD
     INTENSITY 5.0E-3
     POLARISATION 1.0 0.0 0.0
  &END PERIODIC_EFIELD
  &LOCALIZE
     METHOD CRAZY
     EPS_LOCALIZATION 1.0E-8
     MAX_ITER 2000
&PRINT
        &MOLECULAR_DIPOLES
         PERIODIC TRUE
         &EACH
          MD 2
         &END EACH
        &END MOLECULAR_DIPOLES
       &WANNIER_CENTERS
            IONS+CENTERS
            FILENAME =water_wannier.xyz<http://water_wannier.xyz>
            &EACH
               MD 2
            &END EACH
       &END WANNIER_CENTERS
     &END PRINT
  &END LOCALIZE
  &XC
     &XC_FUNCTIONAL BLYP
     &END XC_FUNCTIONAL
     &XC_GRID
       XC_DERIV NN10_SMOOTH
       XC_SMOOTH_RHO NN10
     &END XC_GRID
     &VDW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
              TYPE DFTD3
              PARAMETER_FILE_NAME dftd3.dat
             REFERENCE_FUNCTIONAL BLYP
         &END PAIR_POTENTIAL
     &END VDW_POTENTIAL
    &END XC
    &PRINT
     &MOMENTS
      PERIODIC TRUE
      FILENAME = moment.out
      &EACH
        MD 2
      &END EACH
     &END MOMENTS
    &END PRINT
   &END DFT

When I use the same script but without the &PERIODIC EFIELD part, this problem is solved. Can you give some suggestions to get over this issue ?

Thanking you in advance




--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany


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