<div>Hi, </div><div><br /></div><div>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><br /></div><div>I face the same issue with OT, SCF guess atomic trialsas well. i took the cif file of alumina from Crystallography open database.</div><div><br /></div><div>Can somebody let me know where I am going wrong? Thank you </div><div><br /></div>&GLOBAL<br />  PROJECT Al2O3<br />  RUN_TYPE GEO_OPT<br />  PRINT_LEVEL MEDIUM<br />&END GLOBAL<br /><br />&FORCE_EVAL<br />  METHOD QS<br />  &DFT<br />    UKS<br />    BASIS_SET_FILE_NAME  BASIS_MOLOPT<br />    POTENTIAL_FILE_NAME  GTH_POTENTIALS<br />    &MGRID<br />      CUTOFF 600<br />    &END MGRID<br />    &QS<br />      METHOD GPW<br />    &END QS<br />    &SCF<br />      SCF_GUESS RESTART<br />      EPS_SCF 1.0E-6<br />      MAX_SCF 300<br />    &END SCF<br />   &XC<br />         &XC_FUNCTIONAL PBE<br />         &END XC_FUNCTIONAL<br />         &XC_GRID<br />            XC_DERIV NN10_SMOOTH<br />            XC_SMOOTH_RHO NONE<br />          &END XC_GRID<br />      &VDW_POTENTIAL<br />        DISPERSION_FUNCTIONAL  PAIR_POTENTIAL<br />        &PAIR_POTENTIAL<br />          TYPE DFTD3<br />            REFERENCE_FUNCTIONAL PBE<br />            CALCULATE_C9_TERM .TRUE.<br />            PARAMETER_FILE_NAME dftd3.dat<br />            R_CUTOFF 15.0<br />            VERBOSE_OUTPUT .TRUE.<br />        &END PAIR_POTENTIAL<br />      &END VDW_POTENTIAL<br />    &END XC<br />  &END DFT<br /><br />  &SUBSYS<br />    &CELL<br />      A 5.53 0.00 0.00<br />      B 0.00 8.33 0.00<br />      C 0.00 0.00 6.36<br />      PERIODIC XYZ<br /><span style="white-space: pre;">        </span>   MULTIPLE_UNIT_CELL 2 2 2<br />    &END CELL<br />   <br />    &COORD<br />     Al2O3.xyz<br /><span style="white-space: pre;"> </span>&END COORD<br /><span style="white-space: pre;">         </span><br /><span style="white-space: pre;">       </span>&KIND O<br />      BASIS_SET DZVP-MOLOPT-GTH<br />      POTENTIAL GTH-PBE-q6<br />    &END KIND<br /><span style="white-space: pre;">      </span><br /><span style="white-space: pre;">       </span>&KIND H<br />      BASIS_SET DZVP-MOLOPT-GTH<br />      POTENTIAL GTH-PBE-q1<br />    &END KIND<br /><br />    &KIND Al<br />      BASIS_SET DZVP-MOLOPT-SR-GTH<br />      POTENTIAL GTH-PBE-q3<br />    &END KIND<br /><span style="white-space: pre;">   </span><br /><span style="white-space: pre;">       </span>&END SUBSYS<br />&END FORCE_EVAL<br /><div>&MOTION<br /> &GEO_OPT<br />    <span style="white-space: pre;">       </span>OPTIMIZER BFGS <br />    <span style="white-space: pre;">  </span>MAX_ITER   6000<br />    <span style="white-space: pre;"> </span>MAX_FORCE  1.00D-4 <br />    <span style="white-space: pre;">     </span>TYPE MINIMIZATION<br />   &END<br />&END MOTION<br /></div>

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