The script is given below:<br /><br />&GLOBAL<br /> PROJECT LiCl_10<br /> RUN_TYPE MD<br /> PRINT_LEVEL low<br />&END GLOBAL<br /><br />&FORCE_EVAL<br /> METHOD Quickstep<br /> &PROPERTIES<br /> &LINRES<br /> &POLAR T<br /> &END<br /> &END<br /> &END<br /> &DFT<br /> BASIS_SET_FILE_NAME /home/clarka-group1/AIMDtraining/aqueousLiCl/water_Licl_16_1//Basis_Set.vanda<br /> POTENTIAL_FILE_NAME /home/clarka-group1/AIMDtraining/aqueousLiCl/water_Licl_16_1//Potential.vanda<br /> MULTIPLICITY 1<br /> &MGRID<br /> CUTOFF 600<br /> NGRIDS 5<br /> &END<br /> &SCF<br /> SCF_GUESS ATOMIC<br /> MAX_SCF 600<br /> EPS_SCF 5.0E-06<br /> CHOLESKY OFF<br /> &OT<br /> MINIMIZER DIIS<br /> LINESEARCH 3PNT<br /> PRECONDITIONER FULL_ALL<br /> &END<br /> &PRINT<br /> &RESTART<br /> &EACH<br /> MD 0<br /> &END<br /> &END<br /> &END<br /> &END SCF<br /><div><br /></div><div> &XC<br /> &XC_FUNCTIONAL PBE<br /> &END<br /> &XC_GRID<br /> XC_DERIV NN10_SMOOTH<br /> XC_SMOOTH_RHO NN10<br /> &END<br /> &END<br /> &END<br /><br /> &SUBSYS<br /> &CELL<br /> ABC 10.35 10.35 10.35<br /> &END<br /> &TOPOLOGY<br /> COORD_FILE 10.xyz<br /> COORDINATE XYZ<br /> &END<br /><br /> &KIND H<br /> BASIS_SET DZVP-MOLOPT-GTH<br /> POTENTIAL GTH-PBE<br /> &END<br /> &KIND O<br /> BASIS_SET DZVP-MOLOPT-GTH<br /> POTENTIAL GTH-PBE<br /> &END<br /> &KIND Li<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE<br /> &END<br /> &KIND Cl<br /> BASIS_SET DZVP-MOLOPT-GTH<br /> POTENTIAL GTH-PBE<br /> &END</div><div><br /></div><div> &END<br />&END<br /><br />&MOTION<br /> &MD<br /> ENSEMBLE NVT<br /> STEPS 10000<br /> TIMESTEP 1.0<br /> &THERMOSTAT<br /> TYPE NOSE<br /> &NOSE<br /> TIMECON 10<br /> &END<br /> &END<br /> TEMPERATURE 298<br /> &END<br /> &PRINT<br /> &RESTART<br /> &EACH<br /> MD 1<br /> &END<br /> &END<br /> &TRAJECTORY<br /> FORMAT XYZ<br /> &END<br /> &END<br />&END MOTION<br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, March 6, 2024 at 12:28:20 PM UTC-7 Simantini Paul wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p style="margin-top:0px;margin-bottom:0px"><span style="color:black;font-size:12pt;font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif">I am reaching out to discuss a query I encountered while performing AIMD calculations with the CP2K software. <br aria-hidden="true">
</span></p>
<p style="margin-top:0px;margin-bottom:0px"><span style="color:black;font-size:12pt;font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif">Specifically,
I am seeking assistance in calculating the individual polarization
matrix from CP2K. While utilizing the Polar input under FORCE_EVAL ->
PROPERTIES -> LINRES -> POLAR, I observed that the output
provides the bulk polarization of the entire system. <br></span></p>
<p><span style="color:black;font-size:12pt;font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif">I would greatly appreciate your guidance and expertise on how to obtain the individual polarization matrix through CP2K.</span></p></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d440290c-4a75-4b2b-9d4e-5a89a3d22ff6n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d440290c-4a75-4b2b-9d4e-5a89a3d22ff6n%40googlegroups.com</a>.<br />