hi <div>I am using SCAN to optimize bulk metal and oxide systems with SCAN. </div><div><div>After completing 2 steps in the SCF wavefunction optimization, it gives error </div><div><br></div><div><div>*******************************************************************************</div><div> *   ___                                                                                                  *</div><div> *  /   \                                                                                                    *</div><div> * [ABORT]                                                                                            *</div><div> *  \___/                KS energy is an abnormal value (NaN/Inf).              *</div><div> *    |                                                                                                       *</div><div> *  O/|                                                                                                     *</div><div> * /| |                                                                                                       *</div><div> * / \                                                     qs_ks_methods.F:890               *</div><p> *******************************************************************************                    </p></div></div><div><br></div><div><b>Input </b>is here:</div>





<p>&GLOBAL</p><p>  PROJECT_NAME Ni</p>
<p>  RUN_TYPE CELL_OPT</p>
<p>  PRINT_LEVEL LOW</p>
<p>  FLUSH_SHOULD_FLUSH .TRUE.</p>
<p>&END GLOBAL</p>
<p><br></p>
<p>&MOTION</p>
<p>  &CELL_OPT</p>
<p>    TYPE DIRECT_CELL_OPT</p>
<p>                MAX_DR 4.5E-04</p>
<p>                MAX_FORCE 1.0E-04</p>
<p>                RMS_DR 4.5E-04</p>
<p>                RMS_FORCE 4.5E-04</p>
<p>        MAX_ITER 200</p>
<p>        OPTIMIZER BFGS</p>
<p>   &END CELL_OPT</p>
<p>    &GEO_OPT</p>
<p>    OPTIMIZER BFGS</p>
<p>  &END GEO_OPT</p>
<p>&END MOTION</p>
<p><br></p>
<p>&FORCE_EVAL</p>
<p>  METHOD QS</p>
<p>  STRESS_TENSOR ANALYTICAL</p>
<p><br></p>
<p>  &DFT</p>
<p>    BASIS_SET_FILE_NAME  BASIS_MOLOPT</p>
<p>    BASIS_SET_FILE_NAME  BASIS_MOLOPT_UCL</p>
<p>    POTENTIAL_FILE_NAME  GTH_POTENTIALS</p>
<p>    UKS</p>
<p>    </p>
<p>    &MGRID</p>
<p>      NGRIDS 5</p>
<p>      CUTOFF 400</p>
<p>      REL_CUTOFF 60</p>
<p>    &END MGRID</p>
<p><br></p>
<p>    &QS</p>
<p>      METHOD GPW ! to optimize the geometry the GPW method will be used</p>
<p>    &END QS</p>
<p><br></p>
<p>    &SCF</p>
<p>      MAX_SCF 400</p>
<p>      EPS_SCF 1.0E-6</p>
<p>      SCF_GUESS ATOMIC</p>
<p>            &DIAGONALIZATION  ON</p>
<p>      &END DIAGONALIZATION</p>
<p>      &MIXING </p>
<p>       ALPHA 0.1 </p>
<p>       &END MIXING </p>
<p>       &SMEAR </p>
<p>       METHOD FERMI_DIRAC </p>
<p>       &END SMEAR</p>
<p>   &END SCF</p>
<p><br></p>
<p>        &XC</p>
<p>        &XC_FUNCTIONAL</p>
<p>        &LIBXC</p>
<p>          FUNCTIONAL MGGA_X_SCAN</p>
<p>        &END LIBXC</p>
<p>        &LIBXC</p>
<p>          FUNCTIONAL MGGA_C_SCAN</p>
<p>        &END LIBXC</p>
<p>      &END XC_FUNCTIONAL</p>
<p>      &XC_GRID</p>
<p>        XC_DERIV NN50_SMOOTH</p>
<p>        XC_SMOOTH_RHO NONE</p>
<p>      &END XC_GRID</p>
<p><br></p>
<p>      &vdW_POTENTIAL</p>
<p>         POTENTIAL_TYPE NON_LOCAL</p>
<p>         &NON_LOCAL</p>
<p>              TYPE RVV10</p>
<p>              PARAMETERS 15.7 0.0093</p>
<p>              KERNEL_FILE_NAME rVV10_kernel_table.dat</p>
<p>         &END</p>
<p>      &END vdW_POTENTIAL</p>
<p>   &END XC</p>
<p><br></p>
<p>  &END DFT</p>
<p><br></p>
<p>  &SUBSYS</p>
<p>    &TOPOLOGY</p>
<p>      COORD_FILE_FORMAT xyz</p>
<p>      COORD_FILE_NAME  NiNiO-pos-1.xyz</p>
<p>    &END TOPOLOGY</p>
<p>    &CELL</p>
<p>      PERIODIC XYZ  ! we are considering the system periodic in the three directions </p>
<p>      ALPHA_BETA_GAMMA 90 90 90</p>
<p>      ABC 3.505798 3.505798 3.505798</p>
<p>    &END CELL</p>
<p><br></p>
<p>    &KIND Ni</p>
<p>      ELEMENT Ni</p>
<p>      BASIS_SET DZVP-MOLOPT-SR-GTH</p>
<p>      POTENTIAL GTH-PBE-q18 </p>
<p>    &END KIND</p>
<p><br></p>
<p>  &END SUBSYS</p>
<div>&END FORCE_EVAL. </div>