[CP2K:2282] Re: Error when try TZVP-GTH

Teodoro Laino teodor... at gmail.com
Fri Sep 18 15:54:07 CEST 2009


This topic has been discussed several times. You can read about it in 
this long list of old messages:

http://groups.google.com/groups/search?qt_s=1&q=cp_fm_cholesky_decompose

Teo

Liu wrote:
> 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 <mailto: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
>
>
>
>
>
>
> >




More information about the CP2K-user mailing list