Mulliken charge problem

obo bo... at matcalc.de
Mon Aug 10 08:39:23 CEST 2009


I have tested different Basis Sets. With confined Basis Sets the
problem becomes better but there is a difference anymore.
With an augment Basis Set I get the following error:

 *** 08:35:30 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
err=-300   ***
 *** condition FAILED at line 92

I have reada about linear dependences in the BASIS SET. Can somebody
explain me what this means?
thanks
Oliver

On 3 Aug., 10:23, obo <bo... at matcalc.de> wrote:
> Dear cp2k Users,
> I've made some calculations with alpha quarz. At first I have
> optimized the hexagonal cell with 9 atoms. I've got the initial
> coordinates from a cell optimization in another ab initio programm.
> The relaxation in cp2k was sucessfull and the mulliken charges from
> the Si atoms are approximately the same. Now I have constructed an
> orthorhombic cell with 19 atoms. I've constructed the basis from the
> coordinates of the relaxed hexagonal cell. The length of the cell
> vectors are also calculated from the hexagonal cell vectors(a, 3^0.5,
> c).
> When I start the cell optimization, I get the following mulliken
> charges:
>   Atom     |    Charge
>      1  Si    1.370421
>      2  Si    1.349422
>      3  Si    0.726644
>      4  O    -0.611734
>      5  O    -0.644209
>      6  O    -0.595641
>      7  O    -0.609976
>      8  O    -0.586622
>      9  O    -0.647799
>     10  Si    1.473611
>     11  Si    1.489633
>     12  Si    0.829598
>     13  O    -0.609031
>     14  O    -0.568553
>     15  O    -0.591643
>     16  O    -0.610546
>     17  O    -0.600818
>     18  O    -0.562758
>   Total       0.000000
>
> At the end of the cell optimization, the relation between the cell
> vectors (a and 3^0.5*a) are also wrong.
> What is my mistake??? Can somebody help me?
>
> The input file:
>
> &FORCE_EVAL
>   METHOD Quickstep
>   STRESS_TENSOR NUMERICAL
>   &DFT
>      &POISSON
>        PERIODIC XYZ
>        POISSON_SOLVER PERIODIC
>        &EWALD
>         EWALD_TYPE SPME
>        &END
>      &END POISSON
>     &MGRID
>       CUTOFF 650
>       RELATIVE_CUTOFF 85.0
>     &END MGRID
>     &QS
>      WF_INTERPOLATION PS
>      EXTRAPOLATION_ORDER 4
>     &END QS
>     &SCF
>       EPS_SCF 1.E-6
>       CHOLESKY OFF
>       MAX_SCF 50
>       SCF_GUESS ATOMIC
>       &OUTER_SCF
>         DIIS_BUFFER_LENGTH 5
>         OPTIMIZER DIIS
>       &END OUTER_SCF
>     &END SCF
>     &XC
>        &XC_GRID
>         XC_DERIV SPLINE3
>        &END XC_GRID
>        &XC_FUNCTIONAL PBE
>        &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       PERIODIC XYZ
>       MULTIPLE_UNIT_CELL 1 1 1
>       ABC 4.805 8.3225 5.393
>       ALPHA_BETA_GAMMA  90.0 90.0 90.0
>     &END CELL
>     &COORD
> Si 1.1328078594000004 6.4061604696       3.5954303785000006
> Si 1.1329589190000002 1.9039591092000003 1.7978168006000006
> Si 2.6289910789000004 8.3163249591       5.3929132817
> O 1.6426232969999999  7.8451213509999995 4.154876766399999
> O 4.4371215705        1.6255884538000005 2.3576057410000004
> O 3.6202186447        7.155568958499999  0.5597043610000001
> O 1.6427913173999997  0.4650789015000002 1.237976828999999
> O 3.620111714099999   1.1547964305000002 4.8334310334
> O 4.4368490245        6.684213627799998  3.035570217399999
> Si 3.4358078594       2.2346604696       3.5954303785000006
> Si 3.435958918999999  6.054959109200001  1.7978168006000006
> Si 0.1269910789       4.144824959099999  5.3929132817
> O 3.9456232970000005  3.6736213510000013 4.154876766399999
> O 1.9351215704999998  5.776588453800002  2.3576057410000004
> O 1.1182186447000002  2.984068958500001  0.5597043610000001
> O 3.9457913174000008  4.616078901500002  1.237976828999999
> O 1.1181117141        5.305796430500002  4.8334310334
> O 1.9348490245        2.5127136278000006 3.035570217399999
>      &END COORD
>     &KIND Si
>       BASIS_SET DZVP-GTH-PBE
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-GTH-PBE
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-GTH-PBE
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &TOPOLOGY
>      CENTER_COORDINATES T
>      &DUMP_PDB
>      &END
>        MULTIPLE_UNIT_CELL 1 1 1
>     &END TOPOLOGY
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT SiO-Cell
>   RUN_TYPE CELL_OPT
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> &MOTION
>   &GEO_OPT
>   MAX_ITER 200
>   OPTIMIZER BFGS
>   MAX_FORCE 5.0E-5
>   &END GEO_OPT
>   &CELL_OPT
>    EXTERNAL_PRESSURE [bar] 0.0
>    PRESSURE_TOLERANCE 15.0
>    MAX_ITER 900
>    KEEP_ANGLES TRUE
>    OPTIMIZER CG
>    &CG
>     &LINE_SEARCH
>       TYPE 2PNT
>     &END LINE_SEARCH
>    &END CG
>   &END CELL_OPT
> &END MOTION
>
> thanks
> Oliver


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