[CP2K-user] SCAN_error: KS energy is an abnormal value (NaN/Inf).

[Amitava Banerjee]

hi 
I am using SCAN to optimize bulk metal and oxide systems with SCAN. 
After completing 2 steps in the SCF wavefunction optimization, it gives 
error 

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 *  /   \                                                                  
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 * [ABORT]                                                                  
                          *
 *  \___/                KS energy is an abnormal value (NaN/Inf).          
    *
 *    |                                                                    
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 *  O/|                                                                    
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 * /| |                                                                    
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 * / \                                                    
 qs_ks_methods.F:890               *

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*Input *is here:

&GLOBAL

  PROJECT_NAME Ni

  RUN_TYPE CELL_OPT

  PRINT_LEVEL LOW

  FLUSH_SHOULD_FLUSH .TRUE.

&END GLOBAL


&MOTION

  &CELL_OPT

    TYPE DIRECT_CELL_OPT

                MAX_DR 4.5E-04

                MAX_FORCE 1.0E-04

                RMS_DR 4.5E-04

                RMS_FORCE 4.5E-04

        MAX_ITER 200

        OPTIMIZER BFGS

   &END CELL_OPT

    &GEO_OPT

    OPTIMIZER BFGS

  &END GEO_OPT

&END MOTION


&FORCE_EVAL

  METHOD QS

  STRESS_TENSOR ANALYTICAL


  &DFT

    BASIS_SET_FILE_NAME  BASIS_MOLOPT

    BASIS_SET_FILE_NAME  BASIS_MOLOPT_UCL

    POTENTIAL_FILE_NAME  GTH_POTENTIALS

    UKS

    

    &MGRID

      NGRIDS 5

      CUTOFF 400

      REL_CUTOFF 60

    &END MGRID


    &QS

      METHOD GPW ! to optimize the geometry the GPW method will be used

    &END QS


    &SCF

      MAX_SCF 400

      EPS_SCF 1.0E-6

      SCF_GUESS ATOMIC

            &DIAGONALIZATION  ON

      &END DIAGONALIZATION

      &MIXING 

ALPHA 0.1 

&END MIXING 

&SMEAR 

METHOD FERMI_DIRAC 

&END SMEAR

   &END SCF


        &XC

        &XC_FUNCTIONAL

        &LIBXC

          FUNCTIONAL MGGA_X_SCAN

        &END LIBXC

        &LIBXC

          FUNCTIONAL MGGA_C_SCAN

        &END LIBXC

      &END XC_FUNCTIONAL

      &XC_GRID

        XC_DERIV NN50_SMOOTH

        XC_SMOOTH_RHO NONE

      &END XC_GRID


      &vdW_POTENTIAL

         POTENTIAL_TYPE NON_LOCAL

         &NON_LOCAL

              TYPE RVV10

              PARAMETERS 15.7 0.0093

              KERNEL_FILE_NAME rVV10_kernel_table.dat

         &END

      &END vdW_POTENTIAL

   &END XC


  &END DFT


  &SUBSYS

    &TOPOLOGY

      COORD_FILE_FORMAT xyz

      COORD_FILE_NAME  NiNiO-pos-1.xyz

    &END TOPOLOGY

    &CELL

      PERIODIC XYZ  ! we are considering the system periodic in the three 
directions 

      ALPHA_BETA_GAMMA 90 90 90

      ABC 3.505798 3.505798 3.505798

    &END CELL


    &KIND Ni

      ELEMENT Ni

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-PBE-q18 

    &END KIND


  &END SUBSYS
&END FORCE_EVAL. 
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