[CP2K:2286] Re: [CP2K:/] Re: Error when try TZVP-GTH

Liu xiand... at gmail.com
Sat Sep 19 14:41:05 CEST 2009


hi,

Indeed, with this setting that error doesnot happen again. however, the
convergence cannot be reached: the total energy explodes very quickly.

2009/9/19 Juerg Hutter <hut... at pci.uzh.ch>

>
>
> Hi
>
> so, did you try
>
> &FORCE_EVAL&DFT&SCF
>   CHOLESKY OFF
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Sat, 19 Sep 2009, Liu wrote:
>
> > 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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