[CP2K:2285] Re: [CP2K:/] Re: Error when try TZVP-GTH

Juerg Hutter hut... at pci.uzh.ch
Sat Sep 19 14:28:22 CEST 2009


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



More information about the CP2K-user mailing list