[CP2K-user] [CP2K:18146] Bad condition number R_COND = 2.469E-18

[Sandeep Das]

Hello all,

I am trying to optimize a box filled with some solvent molecules. If 
somebody can help me out how to solve this or whether there is an error in 
my input file, it would be great. However I am getting the following error 
message:
 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/    Bad condition number R_COND = 2.469E-18 (smaller than the 
machine *
 *    |                             working precision)                     
    *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                   
 common/mathlib.F:744 *
 *******************************************************************************


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

           14 pulay_mixing
           13 gspace_mixing
           12 scf_env_do_scf_inner_loop
           11 scf_env_do_scf
           10 qs_energies
            9 cp_eval_at
            8 cg_eval1d
            7 cg_mnbrak
            6 linmin_gold
            5 cg_linmin
            4 cp_cg_main
            3 geoopt_cg
            2 cp_geo_opt
            1 CP2K

I am also attaching the input file:
&GLOBAL
  PROJECT Bt
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
      A 19.000   0.000   0.000
      B  0.000  19.000   0.000
      C  0.000   0.000   7.000
    &END CELL
    &TOPOLOGY
     COORD_FILE_NAME Bt.xyz
     COORDINATE xyz
    &CENTER_COORDINATES
    &END
    &END TOPOLOGY
    &KIND P
      ELEMENT P
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND F
      ELEMENT F
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      ELEMENT O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND N
      ELEMENT N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND C
      ELEMENT C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Li
      ELEMENT Li
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND
    &KIND H
      ELEMENT H
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
#    BASIS_SET_FILE_NAME ./BASIS_SET
#    POTENTIAL_FILE_NAME ./POTENTIAL
    &QS
      EPS_DEFAULT 1.0E-7
    &END QS
    &MGRID
      CUTOFF 500
      NGRIDS 4
      REL_CUTOFF 30
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 400
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            PARAMETER_FILE_NAME ./dftd3.dat
            R_CUTOFF 15
         &END PAIR_POTENTIAL
       &END
    &END XC
  &END DFT
&END FORCE_EVAL

&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
#  &CONSTRAINT
#    &FIXED_ATOMS
#      COMPONENTS_TO_FIX XYZ
#      LIST 65..96
#    &END FIXED_ATOMS
#  &END CONSTRAINT
&END MOTION


Thanks in Advance

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