<div>Hi! </div><div>I am new to CP2K, but I am still curious. Is CHARGE 0 just an initial condition here?</div><div>Best </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 16, 2024 at 8:45:47 PM UTC-4 sreehari B R wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello everyone,I am studying the reduction mechanism of my anion on a Na surface using CP2K. However, I am encountering an issue where no reduction occurs on the Na surface, while the same setup shows anion reduction on a Li surface. The CP2K simulation does not produce any errors, making it challenging to diagnose the problem.My workflow involves:<ol><li>Minimization using LAMMPS</li><li>Geometry optimization</li><li>AIMD </li></ol>I have attached my AIMD script for reference. Could someone please help me identify what might be causing the lack of anion reduction on the Na surface? Any insights or suggestions would be greatly appreciated.Thank you in advance for your assistance! AIMD input file: &GLOBAL PROJECT 100_IL RUN_TYPE MD IOLEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME ./BASIS_MOLOPT POTENTIAL_FILE_NAME ./GTH_POTENTIALS CHARGE 0 LSD &QS EPS_DEFAULT 1.0E-10 &END QS &MGRID CUTOFF 600 NGRIDS 4 REL_CUTOFF 60 &END MGRID &SCF SCF_GUESS ATOMIC MAX_SCF 200 EPS_SCF 1.0E-4 &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS &END OT &OUTER_SCF MAX_SCF 200 EPS_SCF 1.0E-4 &END OUTER_SCF &PRINT &RESTART OFF &END &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC [angstrom] 12.5000 12.5000 30.000 &END CELL &TOPOLOGY COORD_FILE_NAME EM_TFSI-pos-1.xyz COORD_FILE_FORMAT XYZ &END TOPOLOGY &KIND H BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND F BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q7 &END KIND &KIND O BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND C BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND S BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND N BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND Si BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND Na BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q9 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER LBFGS MAX_ITER 100 MAX_DR [bohr] 0.003 &BFGS &END BFGS &END GEO_OPT &MD ENSEMBLE NVT TEMPERATURE [K] 350 TIMESTEP [fs] 1 STEPS 30000 &THERMOSTAT TYPE NOSE &NOSE TIMECON 50 &END NOSE &END THERMOSTAT &END MD &PRINT &TRAJECTORY &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &RESTART_HISTORY &EACH MD 5000 &END EACH &END RESTART_HISTORY &RESTART BACKUP_COPIES 2 &EACH MD 1 &END EACH &END RESTART &END PRINT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 19 37 7 25 43 13 31 49 2 20 38 8 26 44 14 32 50 3 21 39 9 27 45 15 33 51 &END FIXED_ATOMS &END CONSTRAINT &END MOTION Regards, Sreehari</blockquote></div> -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c02b818f-4b9b-4bb1-9ac9-904dd4fbb6b4n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c02b818f-4b9b-4bb1-9ac9-904dd4fbb6b4n%40googlegroups.com</a>.