<div dir="ltr"><div>Hello all,</div><div><br></div><div>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:</div><div><br></div><div>&EXT_RESTART<br>  RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart<br>&END EXT_RESTART</div><div><br></div><div>&DFT<br>      BASIS_SET_FILE_NAME ./BASIS_MOLOPT<br>      POTENTIAL_FILE_NAME ./GTH_POTENTIALS<br>  &MGRID<br>      CUTOFF 280<br>      REL_CUTOFF 40<br>      NGRIDS 5<br>  &END MGRID<br>  &SCF<br>     SCF_GUESS RESTART<br>     MAX_SCF 1000<br>     &OT<br>        MINIMIZER DIIS<br>        PRECONDITIONER FULL_SINGLE_INVERSE<br>     &END OT<br>  &END SCF<br><br>  &PERIODIC_EFIELD<br>     INTENSITY 5.0E-3<br>     POLARISATION 1.0 0.0 0.0<br>  &END PERIODIC_EFIELD<br>  &LOCALIZE<br>     METHOD CRAZY<br>     EPS_LOCALIZATION 1.0E-8<br>     MAX_ITER 2000</div><div>&PRINT<br>        &MOLECULAR_DIPOLES<br>         PERIODIC TRUE<br>         &EACH<br>          MD 2<br>         &END EACH<br>        &END MOLECULAR_DIPOLES<br>       &WANNIER_CENTERS<br>            IONS+CENTERS<br>            FILENAME =<a href="http://water_wannier.xyz">water_wannier.xyz</a><br>            &EACH<br>               MD 2<br>            &END EACH<br>       &END WANNIER_CENTERS<br>     &END PRINT<br>  &END LOCALIZE<br>  &XC<br>     &XC_FUNCTIONAL BLYP<br>     &END XC_FUNCTIONAL<br>     &XC_GRID<br>       XC_DERIV NN10_SMOOTH<br>       XC_SMOOTH_RHO NN10<br>     &END XC_GRID<br>     &VDW_POTENTIAL<br>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>         &PAIR_POTENTIAL<br>              TYPE DFTD3<br>              PARAMETER_FILE_NAME dftd3.dat</div><div>             REFERENCE_FUNCTIONAL BLYP<br>         &END PAIR_POTENTIAL<br>     &END VDW_POTENTIAL<br>    &END XC<br>    &PRINT<br>     &MOMENTS<br>      PERIODIC TRUE<br>      FILENAME = moment.out<br>      &EACH<br>        MD 2<br>      &END EACH<br>     &END MOMENTS<br>    &END PRINT<br>   &END DFT<br></div><div><br></div><div>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 ?</div><div><br></div><div>Thanking you in advance <br></div><div><br></div><div><br></div><div><br></div><div><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div></div></div>

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