[CP2K:2279] Error when try TZVP-GTH

[Liu]

PS: when DZVP used, the wavefunctions converged well.
but TZVP, TZV2p cannot work. Any suggestions are appreciated.


2009/9/18 Dong <xiand... at gmail.com>

>
> Hi all,
>
> when I move from DZVP to TZVP,
> got this err: *** 21:37:57 ERRORL2 in
> cp_fm_cholesky:cp_fm_cholesky_decompose processor  ***
>  ***      0  err=-300  condition FAILED at line 92
>
>
> the input is following.
>
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>    &MGRID
>      CUTOFF 280
>    &END MGRID
>    &QS
>    &END QS
>    &SCF
>      &OT F
>       MINIMIZER DIIS
>      &END OT
>      EPS_SCF 1.0E-6
>      SCF_GUESS ATOMIC
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL BLYP
>      &END XC_FUNCTIONAL
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
>      ABC 10.3070 8.9419 7.3906
>      ALPHA_BETA_GAMMA 91.9260 105.0460 89.7970
>    &END CELL
>    &COORD
>      O        -0.3895619913      3.0934925555  3.0934925555
>      ......
>      ......
>    &END COORD
>    &KIND H
>      BASIS_SET TZVP-GTH
>      POTENTIAL GTH-BLYP-q1
>    &END KIND
>    &KIND O
>      BASIS_SET TZVP-GTH
>      POTENTIAL GTH-BLYP-q6
>    &END KIND
>    &KIND Si
>      BASIS_SET TZVP-GTH
>      POTENTIAL GTH-BLYP-q4
>    &END KIND
>    &KIND Al
>      BASIS_SET TZVP-GTH
>      POTENTIAL GTH-BLYP-q3
>    &END KIND
>  &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>
>  PROJECT kao
>  RUN_TYPE GEO_OPT
>  PRINT_LEVEL MEDIUM
> &END GLOBAL
> &MOTION
>  &GEO_OPT
>    MAX_ITER 300
>    MAX_DR 2.0E-3
>    MAX_FORCE 2.0E-4
>    RMS_DR 1.0E-3
>    RMS_FORCE 1.0E-4
>    OPTIMIZER BFGS
>    &BFGS
>
>
>     &RESTART
>
>     &END RESTART
>    &END BFGS
>  &END GEO_OPT
> &END MOTION
>
>
>
> >
>
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