cholesky error
Jennie
jennie... at googlemail.com
Thu Sep 27 12:43:01 UTC 2007
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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