[CP2K-user] [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).

[hut... at chem.uzh.ch]

Hi

the SCAN functional is notorious for bad convergence/stability.
I would first try to set
CUTOFF  800
REL_CUTOFF 80
If this doesn't work increase the cutoff further.

I also don't have any experience with
       &XC_GRID
         XC_DERIV NN50_SMOOTH
         XC_SMOOTH_RHO NONE
       &END XC_GRID
I would suggest not to use it without any thorough testing for
the SCAN functional. The problem is that meta-functionals need
consistent rho - grad.rho - tau, smoothing destroys this.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Amitava Banerjee" 
Sent by: cp... at googlegroups.com
Date: 02/03/2021 04:33AM
Subject: [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).

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 

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

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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