[CP2K:2289] Re: [CP2K:/] Re: Error when try TZVP-GTH

Juerg Hutter hut... at pci.uzh.ch
Sat Sep 19 15:33:06 CEST 2009


>
> 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 ?

The main problem are "dense" systems, tests with isolated fragments are 
usually not very helpfull. Box shape is not an issue.
You have to try yourself.

Juerg Hutter

>
> 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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