[CP2K-user] [CP2K:17042] CPASSERT failed when trying to restart AIMD with periodic efield

[Jürg Hutter]

Hi

this is the reason why your job stops:

         ! periodic fields don't work with RTP
         CPASSERT(.NOT. do_rtp)

If you don't activate RTP, please send your input to further investigate.
If you want to use RTP, you can have periodic efields with the current version of
the code.

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 3:05 PM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:17034] CPASSERT failed when trying to restart AIMD with periodic efield

Hello,
Sorry for missing out on this important information. Here is the full error:

*******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                  cp_control_utils.F:431 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            2 qs_init_subsys
            1 CP2K

On Wed, 25 May 2022 at 14:04, Jürg Hutter <hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>> wrote:
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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com<mailto:rajorshichat at gmail.com>>
Sent: Wednesday, May 25, 2022 10:58 AM
To: cp2k at googlegroups.com<mailto: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><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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--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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