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

Liu xiand... at gmail.com
Sat Sep 19 14:23:54 CEST 2009


I tried with some small fragments  containing these atoms.
It does converge. So it looks not the small exponents of basis functions. My
system is non-orthorhombic. does it effect ?

Liu

2009/9/18 Teodoro Laino <teodor... at gmail.com>

>
> 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
> >
> >
> >
> >
> >
> >
> > >
>
>
> >
>
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