[CP2K:297] cholesky error

Matthias Krack matthia... at psi.ch
Thu Sep 27 16:10:54 CEST 2007


Jenny,

such a failure of the Cholesky routine is mostly due to linear 
dependencies in the overlap matrix, which are usually caused by small 
exponents in the basis set. The Ca basis set might contain such small 
(<=0.06) exponents. Try the keyword "CHOLESKY OFF" in the &SCF section to 
check for such dependencies. Possibly, you have to use another basis set 
for your system, if CHOLESKY OFF does not help.

Matthias

On Thu, 27 Sep 2007, Jennie wrote:

>
> Hi,
>
> I am trying to perform a geometry optimization, but keep being foiled
> by the following error.....
>
> -----------------------------------------
>
>
> *******************************************************************************
> ***                       STARTING GEOMETRY
> OPTIMIZATION                    ***
>
> *******************************************************************************
>
>  Number of electrons:               660
>  Number of occupied orbitals:       330
>  Number of orbital functions:      1348
>
> ===== Routine Calling Stack =====
>
>            8 cp_fm_cholesky_decompose
>            7 init_scf_run
>            6 qs_energies
>            5 qs_forces
>            4 cp_eval_at
>            3 geoopt_bfgs
>            2 qs_geo_opt
>            1 CP2K
>
> *****************************************************************************
> *** 12:25:16 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> err=-300  ***
> *** condition FAILED at line
> 117                                          ***
>
> *****************************************************************************
>
> ===== Routine Calling Stack =====
>
>            8 cp_fm_cholesky_decompose
>            7 init_scf_run
>            6 qs_energies
>            5 qs_forces
>            4 cp_eval_at
>            3 geoopt_bfgs
>            2 qs_geo_opt
>            1 CP2K
>
>
>
> *************************************************************************
> *** ERROR in cp_fm_cholesky:cp_fm_cholesky_decompose processor      0
> ***
>
> *************************************************************************
>
> *** condition FAILED at line 117 ***
>
>
> ===== Routine Calling Stack =====
>
>            8 cp_fm_cholesky_decompose
>            7 init_scf_run
>            6 qs_energies
>            5 qs_forces
>            4 cp_eval_at
>            3 geoopt_bfgs
>            2 qs_geo_opt
>            1 CP2K
>
> CP2K| Stopped by process
> number                                               0
> CP2K| Abnormal program termination
>
>
> CP2K| Stopped by process
> number                                              11
> CP2K| Abnormal program termination
>
> --------------------------------
>
>
> Does anyone have any thoughts about what might be causing this problem
> and what I should do to rectify it?
>
> Thanks
> Jennie
>
> My input file is below:
>
> &GLOBAL
>  FFTLIB FFTSG
>  PROJECT 3_layers_calcite
>  RUN_TYPE GEOMETRY_OPTIMIZATION
>  PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>    &MGRID
>      CUTOFF 400
>    &END MGRID
>    &SCF
>      MAX_SCF 40
>      MIXING 0.2
>      SCF_GUESS ATOMIC
>      EPS_SCF 1.0E-4
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL PBE
>      &END XC_FUNCTIONAL
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
> A 33.0000000000       0.000000000000      0.000000000000
> B 0.000000000000      9.979200000000      0.000000000000
> C 0.000000000000      0.000000000000      8.095478977800
>      UNIT ANGSTROM
>    &END CELL
>    &COORD
> Ca 6.071095119800 -4.989600000000 -10.198359663100
>
> Ca 6.071095119800 -4.989600000000 -6.150620174200
>
> Ca 6.071095119800  0.000000000000 -10.198359663100
>
> Ca 6.071095119800 0.000000000000 -6.150620174200
>
> Ca 3.035547559900 -2.494800000000 -7.123049576000
>
> Ca 3.035547559900 -2.494800000000 -3.075310087100
>
> Ca 3.035547559900 2.494800000000 -7.123049576000
>
> Ca 3.035547559900 2.494800000000 -3.075310087100
>
> Ca 0.000000000000 0.000000000000 -4.047739488900
>
> Ca 0.000000000000 0.000000000000 0.000000000000
>
> Ca 0.000000000000 4.989600000000 -4.047739488900
>
> Ca 0.000000000000 4.989600000000 0.000000000000
>
> C 6.071095119800 -2.494800000000 -4.126750429700
>
> C 6.071095119800 -2.494800000000 -8.174489918600
>
> C 6.071095119800 2.494800000000 -4.126750429700
>
> C 6.071095119800 2.494800000000 -8.174489918600
>
> C 3.035547559900 0.000000000000 -1.051440342600
>
> C 3.035547559900 0.000000000000 -5.099179831500
>
> C 3.035547559900 4.989600000000 -1.051440342600
>
> C 3.035547559900 4.989600000000 -5.099179831500
>
> C 0.000000000000 2.494800000000 2.023869744500
>
> C 0.000000000000 2.494800000000 -2.023869744400
>
> C 0.000000000000 7.484400000000 2.023869744500
>
> C 0.000000000000 7.484400000000 -2.023869744400
>
> O 5.314631261100 -3.116508603600 -3.360377678400
>
> O 6.071095119800 -1.251382792700 -4.126750429700
>
> O 6.827558978500 -3.116508603600 -4.893123181000
>
> O 5.314631261100 -1.873091396400 -7.40811716730
>
> O 6.071095119800 -3.738217207300 -8.174489918600
>
> O 6.827558978500 -1.873091396400 -8.940862669900
>
> O 5.314631261100 1.873091396400 -3.360377678400
>
> O 6.071095119800 3.738217207300 -4.126750429700
>
> O 6.827558978500 1.873091396400 -4.893123181000
>
> O 5.314631261100 3.116508603600 -7.408117167300
>
> O 6.071095119800 1.251382792700 -8.174489918600
>
> O 6.827558978500 3.116508603600 -8.940862669900
>
> O 2.279083701200 -0.621708603600 -0.285067591300
>
> O 3.035547559900 1.243417207300 -1.051440342600
>
> O 3.792011418600 -0.621708603600 -1.817813093900
>
> O 2.279083701200 0.621708603600 -4.332807080200
>
> O 3.035547559900 -1.243417207300 -5.099179831500
>
> O 3.792011418600 0.621708603600 -5.865552582800
>
> O 2.279083701200 4.367891396400 -0.285067591300
>
> O 3.035547559900 6.233017207300 -1.051440342600
>
> O 3.792011418600 4.367891396400 -1.817813093900
>
> O 2.279083701200 5.611308603600 -4.332807080200
>
> O 3.035547559900 3.746182792700 -5.099179831500
>
> O 3.792011418600 5.611308603600 -5.865552582800
>
> O -0.756463858700 1.873091396400 2.790242495800
>
> O 0.000000000000 3.738217207300 2.023869744500
>
> O 0.756463858700 1.873091396400 1.257496993200
>
> O -0.756463858700 3.116508603600 -1.257496993100
>
> O 0.000000000000 1.251382792700 -2.023869744400
>
> O 0.756463858700 3.116508603600 -2.790242495700
>
> O -0.756463858700 6.862691396400 2.790242495800
>
> O 0.000000000000 8.727817207300 2.023869744500
>
> O 0.756463858700 6.862691396400 1.257496993200
>
> O -0.756463858700 8.106108603600 -1.257496993100
>
> O 0.000000000000 6.240982792700 -2.023869744400
>
> O 0.756463858700 8.106108603600 -2.790242495700
>
> Ca 9.1066426797 -7.4844000000 -13.2736697502
> Ca 9.1066426797 -7.4844000000 -9.2259302613
> Ca 9.1066426797 -2.4948000000 -13.2736697502
> Ca 9.1066426797 -2.4948000000 -9.2259302613
> Ca 6.0710951198 -4.9896000000 -10.1983596631
> C 9.1066426797 -4.9896000000 -7.2020605168
> C 9.1066426797 -4.9896000000 -11.2498000057
> C 9.1066426797 0.0000000000 -7.2020605168
> C 9.1066426797 0.0000000000 -11.2498000057
> O 8.3501788210 -5.6113086036 -6.4356877655
> O 9.1066426797 -3.7461827927 -7.2020605168
> O 9.8631065384 -5.6113086036 -7.9684332681
> O 8.3501788210 -4.3678913964 -10.4834272544
> O 9.1066426797 -6.2330172073 -11.2498000057
> O 9.8631065384 -4.3678913964 -12.0161727570
> O 8.3501788210 -0.6217086036 -6.4356877655
> O 9.1066426797 1.2434172073 -7.2020605168
> O 9.8631065384 -0.6217086036 -7.9684332681
> O 8.3501788210 0.6217086036 -10.4834272544
> O 9.1066426797 -1.2434172073 -11.2498000057
> O 9.8631065384 0.6217086036 -12.0161727570
> Ca 12.1421902396 -9.9792000000 -16.3489798373
> Ca 12.1421902396 -9.9792000000 -12.3012403484
> Ca 12.1421902396 -4.9896000000 -16.3489798373
> Ca 12.1421902396 -4.9896000000 -12.3012403484
> Ca 9.1066426797 -7.4844000000 -13.2736697502
> C 12.1421902396 -7.4844000000 -10.2773706039
> C 12.1421902396 -7.4844000000 -14.3251100928
> C 12.1421902396 -2.4948000000 -10.2773706039
> C 12.1421902396 -2.4948000000 -14.3251100928
> O 11.3857263809 -8.1061086036 -9.5109978526
> O 12.1421902396 -6.2409827927 -10.2773706039
> O 12.8986540983 -8.1061086036 -11.0437433552
> O 11.3857263809 -6.8626913964 -13.5587373415
> O 12.1421902396 -8.7278172073 -14.3251100928
> O 12.8986540983 -6.8626913964 -15.0914828441
> O 11.3857263809 -3.1165086036 -9.5109978526
> O 12.1421902396 -1.2513827927 -10.2773706039
> O 12.8986540983 -3.1165086036 -11.0437433552
> O 11.3857263809 -1.8730913964 -13.5587373415
> O 12.1421902396 -3.7382172073 -14.3251100928
> O 12.8986540983 -1.8730913964 -15.0914828441
>    &END COORD
>    &KIND Ca
>      BASIS_SET DZVP-GTH-PBE
>      POTENTIAL GTH-PBE-q10
>    &END KIND
>    &KIND C
>      BASIS_SET DZVP-GTH-PBE
>      POTENTIAL GTH-PBE-q4
>    &END KIND
>    &KIND O
>      BASIS_SET DZVP-GTH-PBE
>      POTENTIAL GTH-PBE-q6
>    &END KIND
>  &END SUBSYS
> &END FORCE_EVAL



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