[CP2K:2288] Re: [CP2K:/] Re: Error when try TZVP-GTH

Liu xiand... at gmail.com
Sat Sep 19 14:53:04 CEST 2009


Hi,

Thanks for your suggestions. I would try.
but, do my positive findings with small fragments show the basis_sets used
are okay ? does the box-shape have an influence ?

thanks.


Liu

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

>
>
> Hi
>
> I see two options:
> Use basis sets from BASIS_MOLOPT and/or explore other
> SCF options like MIXING and OT (PRECONDITIONERS).
> The default obviously is not working for your system.
>
> 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:
>
> > 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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