error: cp_fm_cholesky_decompose processor

[anirban mondal]

Dear CP2K users/developers,
              I am trying to optimize a system (periodic) using the
*aug-TZV2P-GTH
*basis set. I have got an error, appended following.

**********************************************
 Step     Update method      Time    Convergence         Total energy
 Change

------------------------------------------------------------------------------

  Trace(PS):                                  184.0000000000
  Electronic density on regular grids:       -183.9999999144
 0.0000000856
  Core density on regular grids:              183.9999999874
-0.0000000126
  Total charge density on r-space grids:        0.0000000730
  Total charge density g-space grids:           0.0000000730

 cholesky_decomposition error at vector          450

 *****************************************************************************
 *** 19:10:38 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor
***
 *** 0  err=-300 condition FAILED at line 98
***
 *****************************************************************************


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

            8 cp_fm_cholesky_decompose
            7 make_full_all
            6 make_preconditioner
            5 prepare_preconditioner
            4 init_scf_loop
            3 scf_env_do_scf
            2 qs_energies_scf
            1 CP2K
 cholesky_decomposition error at vector          450
 cholesky_decomposition error at vector          450
 CP2K| condition FAILED at line 98
 CP2K| Abnormal program termination, stopped by process number 0
 cholesky_decomposition error at vector          450
 cholesky_decomposition error at vector          450
 cholesky_decomposition error at vector          450

*******************************************************

I have tried with the keyword "*CHOLESKY OFF*" in the &SCF section and also
played with the "*EPS_EIGVAL*" option in both the sides (by increasing and
decreasing). But it didn't solve the problem.

INPUT FILE
*************************************************
&GLOBAL
  PROJECT      mmim-cl
  RUN_TYPE     GEO_OPT
  PRINT_LEVEL  MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD  Quickstep

  &DFT
    BASIS_SET_FILE_NAME  /home1/bala/cp2k/tests/QS/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME  /home1/bala/cp2k/tests/QS/POTENTIAL
    &MGRID
      CUTOFF    600
      NGRIDS 5
      REL_CUTOFF 40
    &END MGRID
    &QS
      METHOD       GPW
      EPS_DEFAULT  1.0E-10
    &END QS

    &SCF
 #  CHOLESKY OFF
#   EPS_EIGVAL 1.0
      MAX_SCF   30
      EPS_SCF   1.0E-7
      SCF_GUESS RESTART
      &OT ON
        MINIMIZER       CG
        PRECONDITIONER  FULL_ALL
        ENERGY_GAP      0.001
        STEPSIZE 0.05
      &END OT
      &OUTER_SCF
        MAX_SCF  500
        EPS_SCF  1.0E-7
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL  PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD2
            REFERENCE_FUNCTIONAL PBE
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
      &XC_GRID
        XC_DERIV  SPLINE2
        XC_SMOOTH_RHO NN50
     &END XC_GRID
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 8.652 7.858 10.539
      ALPHA_BETA_GAMMA  90.0 106.34 90.00
    &END CELL
    &COORD
      @INCLUDE coor.xyz
    &END COORD

    &KIND H
      BASIS_SET  aug-DZVP-GTH
      POTENTIAL  GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET  aug-DZVP-GTH
      POTENTIAL  GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET  aug-DZVP-GTH
      POTENTIAL  GTH-PBE-q5
    &END KIND
    &KIND Cl
      BASIS_SET  aug-DZVP-GTH
      POTENTIAL  GTH-PBE-q7
    &END KIND
  &END SUBSYS

&END FORCE_EVAL

&MOTION
  &GEO_OPT
    MINIMIZER  BFGS
    MAX_ITER   50000
  &END GEO_OPT
&END MOTION


*************************************************************

Any one can give help?


Thank you very much.

regards;
anirban



-- 
*
Anirban Mondal
*
**
**
*Molecular Simulations Lab.*
*Jawaharlal Nehru Centre for Advanced Scientific Research*
*Bangalore-560064*
*India*
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