[CP2K-user] [CP2K:18077] https://groups.google.com/g/cp2k

[Radmir Khisamov]

Hi, everyone!
I am begginer at cp2k calculations. I am trying to optimize the geometries 
of coordination compounds with Cu, Cl, P, N, S and H atoms. During 
optimization, after the first SCF cycle, I get the CPASSERT error at 
build_overlap_matrix_low routine. Can anyone suggest what I'm doing wrong?

*Input file part:*

&FORCE_EVAL
 METHOD QS
 &DFT
   CHARGE 0
   MULTIPLICITY 1
  &QS
   METHOD GPW ! default
   EPS_DEFAULT 1.0E-12
  &END QS
  &MGRID
   NGRIDS 4
   CUTOFF 600
   REL_CUTOFF 80
  &END MGRID
  &SCF
   SCF_GUESS RESTART
   EPS_SCF 1.0E-06
   MAX_SCF 300
   &OT
    MINIMIZER DIIS
    PRECONDITIONER FULL_SINGLE_INVERSE
   &END
   &OUTER_SCF
    EPS_SCF 1.0E-7
    MAX_SCF 10
   &END
   &PRINT
     &RESTART ON
     &END RESTART
  &END SCF
  &XC
   &XC_FUNCTIONAL 
     &MGGA_XC_B97M_V T
     &END
   &END XC_FUNCTIONAL
   &VDW_POTENTIAL
    POTENTIAL_TYPE NON_LOCAL
     &NON_LOCAL
       TYPE RVV10
       KERNEL_FILE_NAME rVV10_kernel_table.dat
     &END NON_LOCAL 
   &END VDW_POTENTIAL
  &END XC
 &END DFT
 &SUBSYS

*Error:*
 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                             CPASSERT failed                       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                       
 qs_overlap.F:415 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            8 build_overlap_matrix_low
            7 build_core_hamiltonian_matrix_forces
            6 qs_forces
            5 cp_eval_at
            4 cp_opt_gopt_step
            3 geoopt_lbfgs
            2 cp_geo_opt
            1 CP2K

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