[CP2K:2287] Re: [CP2K:/] Re: Error when try TZVP-GTH

[Juerg Hutter]

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