Error when running geo_opt

Eric Shamay eric.... at gmail.com
Fri Aug 7 19:41:52 CEST 2009


Hello cp2k,

I'm running into trouble when trying to do a GEO_OPT run. I'm posting
the input file and the tail of the error produced down below. If
anyone has run into this type of problem before I'd appreciate your
insight.






****************************************** input file
**************************************

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    EXCITATIONS TDDFPT
    LSD
    &MGRID
      CUTOFF 150
      NGRIDS 4
      REL_CUTOFF 40
    &END MGRID
    &QS
    &END QS
    &SCF
      &OUTER_SCF
         EPS_SCF 3.0E-5
      &END OUTER_SCF
      EPS_SCF 1.0E-5
      MAX_SCF 200
      &MIXING
        METHOD DIRECT_P_MIXING
        ALPHA 0.2
      &END
      SCF_GUESS ATOMIC
     &OT T
         MINIMIZER CG
         PRECONDITIONER FULL_ALL
         ENERGY_GAP 0.500	# make larger if poor initial guess on the
preconditioner
      &END OT
    &END SCF
    &XC
	  &XC_GRID
        XC_DERIV SPLINE2_SMOOTH
        XC_SMOOTH_RHO NN10
      &END XC_GRID
      &XC_FUNCTIONAL BLYP
        &PADE
        &END PADE
      &END XC_FUNCTIONAL
    &END XC
    &TDDFPT
      INVERT_S Y
      KERNEL Y
      MAX_KV 60
      NEV 3
      OE_CORR NONE
      PRECOND N
      REORTHO 2
      RES_ETYPE SINGLETS
      RESTARTS 4
   &END TDDFPT
  	BASIS_SET_FILE_NAME /home/eric/cp2k/tests/QS/GTH_BASIS_SETS
	POTENTIAL_FILE_NAME /home/eric/cp2k/tests/QS/POTENTIAL
  &END DFT
  &SUBSYS
    &CELL
      ABC 15.0 10.0 10.0
	  PERIODIC XYZ
    &END CELL
    &COORD
  C          1.344000        0.000000        0.000000
  F          0.000000        0.000000        0.000000
  F          1.344000        1.344000        0.000000
  F          1.344000       -1.344000        0.000000
  C          2.688000        0.000000        0.000000
  F          2.688000        1.344000        0.000000
  F          2.688000       -1.344000        0.000000
  C          4.032000        0.000000        0.000000
  F          4.032000        1.344000        0.000000
  F          4.032000       -1.344000        0.000000
  C          5.376000        0.000000        0.000000
  F          5.376000        1.344000        0.000000
  F          5.376000       -1.344000        0.000000
  C          6.720000        0.000000        0.000000
  F          6.720000        1.344000        0.000000
  F          6.720000       -1.344000        0.000000
  C          8.064000        0.000000        0.000000
  F          8.064000        1.344000        0.000000
  F          8.064000       -1.344000        0.000000
  C          9.408000        0.000000        0.000000
  F          9.408000        1.344000        0.000000
  F          9.408000       -1.344000        0.000000
  C         10.752000        0.000000        0.000000
  F         10.752000        1.344000        0.000000
  F         10.752000       -1.344000        0.000000
  C         12.096000        0.000000        0.000000
  H         12.096000        1.344000        0.000000
  H         12.096000       -1.344000        0.000000
  C         13.440000        0.000000        0.000000
  H         13.440000        1.344000        0.000000
  H         13.440000       -1.344000        0.000000
  Si        14.500000        0.000000        0.000000
   &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q4
	  MASS 2.0
    &END KIND
    &KIND F
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q7
    &END KIND
    &KIND Si
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT_NAME pds-geo-opt
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
  PREFERRED_FFT_LIBRARY FFTW
&END GLOBAL




*******************************************************************************************
******************************************* error output
*********************************


 SCF PARAMETERS         Density
guess:                                    ATOMIC
 
--------------------------------------------------------
 
max_scf:                                             200
 
max_scf_history:                                       0
 
max_diis:                                              4
 
--------------------------------------------------------
 
eps_scf:                                        1.00E-05
 
eps_scf_history:                                0.00E+00
 
eps_diis:                                       1.00E-01
 
eps_eigval:                                     1.00E-05
 
--------------------------------------------------------
                        level_shift
[a.u.]:                                 0.00
 
--------------------------------------------------------
                        Outer loop SCF in use
                        No variables optimised in outer loop
 
eps_scf                                         3.00E-05
 
max_scf                                               50
                        No outer loop optimization
 
step_size                                       5.00E-01

 2D_MC| Monte Carlo annealing to optimize the distribution_2d
 2D_MC| Number of
moves                                                   400000
 2D_MC| Number of annealing
cycles                                            10
 2D_MC| Number of reduction steps per
cycle                                    5
 2D_MC| Reduction factor per step
0.8000000000
 2D_MC| Termination tolerance
0.0200000000
 2D_MC| Maximum temperature
0.5000000000
 2D_MC| Swap probability
0.9000000000
 2D_MC| Number of processor
rows                                               1
 2D_MC| Number of processor
cols                                               1
 2D_MC| Number of
elements                                                    32
 2D_MC| What do we minimize                                 SMALLEST
MAXIMUM
 2D_MC| Cost of optimal
distribution                                      219490
 2D_MC| Cost of found
distribution                                        219490
 2D_MC| Difference in
percent                                                  0

 
*******************************************************************************
 ***                     STARTING GEOMETRY
OPTIMIZATION                      ***
 ***
BFGS                                  ***
 
*******************************************************************************

 Spin 1

 Number of electrons:                              84
 Number of occupied orbitals:                      84
 Number of molecular orbitals:                     84

 Spin 2

 Number of electrons:                              83
 Number of occupied orbitals:                      83
 Number of molecular orbitals:                     83

 Number of orbital functions:                     652
 Number of independent orbital functions:         652

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT
---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state
selective
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000
  energy_gap     :    0.50000000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT
---------------------------------------

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
 *
 *** 10:36:28 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
processor  ***
 ***      0  err=-300  condition FAILED at line
92                          ***
 *

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

           10 cp_fm_cholesky_decompose
            9 make_preconditioner_single
            8 init_scf_loop
            7 scf_env_do_scf
            6 qs_energies_scf
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_geo_opt
            1 CP2K
 CP2K| condition FAILED at line 92
 CP2K| Abnormal program termination, stopped by process number 0

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


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