<div dir="ltr"><div>Hello, guys,</div><div>To get started with CP2K I'm trying some basic experiments. As an example, the CELL_OPT/GEO-OPT for NaCl (using the initial unitary cell from a .cif taken from a databese on the web).</div><div>The problem is that even this very (supposedly) simple system is not converging after 2000 geometry iterations.</div><div>Could someone check my input and provide some hints for a better convergence?</div><div>P.S.: The intention is to use something like PBE (looks like TPSS can not be used for geometry opt, right?).</div><div> </div><div>Here is my input:</div><div>&GLOBAL PROJECT NaCl RUN_TYPE CELL_OPT PRINT_LEVEL LOW &END GLOBAL &MOTION &CELL_OPT KEEP_ANGLES true KEEP_SYMMETRY true MAX_ITER 2000 OPTIMIZER CG TYPE DIRECT_CELL_OPT EXTERNAL_PRESSURE 10000.0 0.0 0.0 0.0 10000.0 0.0 0.0 0.0 10000.0 PRESSURE_TOLERANCE 10000 &END CELL_OPT &GEO_OPT OPTIMIZER CG &END GEO_OPT &END MOTION &FORCE_EVAL STRESS_TENSOR DIAGONAL_ANALYTICAL METHOD QS &DFT &QS EPS_DEFAULT 1.0E-10 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 3 METHOD GPW PW_GRID NS-FULLSPACE MAP_CONSISTENT &END QS CHARGE 0 MULTIPLICITY 1 BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID COMMENSURATE CUTOFF 300 NGRIDS 5 REALSPACE RELATIVE_CUTOFF 80 &RS_GRID DISTRIBUTION_TYPE AUTOMATIC &END RS_GRID &END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &SCF EPS_SCF 1.0E-5 MAX_DIIS 4 MAX_SCF 500 SCF_GUESS RESTART &OT ALGORITHM IRAC ORTHO_IRAC POLY ENERGY_GAP 0.001 LINESEARCH 2PNT MINIMIZER CG PRECONDITIONER FULL_ALL &END OT &OUTER_SCF T EPS_SCF 1.0000000000000000E-04 MAX_SCF 500 OPTIMIZER DIIS &END OUTER_SCF &END SCF &END DFT &SUBSYS &COORD Na 0.000000 0.000000 0.000000 Cl -2.810000 0.000000 0.000000 &END COORD &KIND Na BASIS_SET DZVP-MOLOPT-SR-GTH-q9 POTENTIAL GTH-PBE-q9 &END KIND &KIND Cl BASIS_SET DZVP-MOLOPT-SR-GTH-q7 POTENTIAL GTH-PBE-q7 &END KIND &CELL ABC 5.62 5.62 5.62 ALPHA_BETA_GAMMA 90.00000 90.00000 90.00000 &END CELL &END SUBSYS &END FORCE_EVAL </div><div> </div></div>