<div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;">Hi, </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;"> </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;">I am trying to optimize Al2O3 structure and used the following settings in cp2k. Did multiple trials, the simulation is running but I am getting high positive values of energy when each time the geometry is updated in the .xyz file. </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;"> </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;">I face the same issue with OT, SCF guess atomic trialsas well. i took the cif file of alumina from the work of digne et al. [ABC 5.58700 8.41300 8.06800]. Space group name P 21/m that is routinely used for DFT calculations.</div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;"> </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;">Can somebody let me know where I am going wrong? </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;"> </div>&GLOBAL PROJECT Al2O3 RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS &DFT UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 600 &END MGRID &QS METHOD GPW &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 300 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NONE &END XC_GRID &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM .TRUE. PARAMETER_FILE_NAME dftd3.dat R_CUTOFF 15.0 VERBOSE_OUTPUT .TRUE. &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL A 5.53 0.00 0.00 B 0.00 8.33 0.00 C 0.00 0.00 6.36 PERIODIC XYZ MULTIPLE_UNIT_CELL 2 2 2 &END CELL &COORD Al2O3.xyz &END COORD &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND Al BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 &END KIND &END SUBSYS &END FORCE_EVAL <div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;">&MOTION &GEO_OPT OPTIMIZER BFGS MAX_ITER 6000 MAX_FORCE 1.00D-4 TYPE MINIMIZATION &END &END MOTION</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 visit <a href="https://groups.google.com/d/msgid/cp2k/a0dfc9de-d30d-49e7-a566-f387f97147bcn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/a0dfc9de-d30d-49e7-a566-f387f97147bcn%40googlegroups.com</a>.