[CP2K:8652] Geometry optimization of SiO2

[Shun]

Dear Juerg

Thank you very much for your advice. It goes well now.

Shun


2017年2月7日火曜日 15時19分13秒 UTC+1 jgh:
>
> Hi 
>
> Please specify a XC functional 
>
>      &XC 
>        &XC_FUNCTIONAL         <--- here 
>                               <--- or here 
>        &END XC_FUNCTIONAL 
>      &END XC 
>
> you can also optimize your SCF section for better convergence, 
> see examples 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com> 
> From: Shun 
> Sent by: cp... at googlegroups.com 
> Date: 02/06/2017 06:19PM 
> Subject: [CP2K:8652] Geometry optimization of SiO2 
>
>
> Hi 
>
> I am a beginner of cp2k and trying to optimize the structure of SiO2 to 
> make sure that cp2k works for zeolite I want to calculate. 
> The following input file was submitted and the BFGS Optimization was fine 
> first. But, 3rd and 4th SCF cycle of the optimization was not converged and 
> I saw the structure made big change. 
> What is the problem of this? I attempted also other structures of SiO2 but 
> same problem happened again. 
> If you have a advice, suggestion or solution, let me know please. 
>
>   
> ************************** 
> &GLOBAL 
>    PROJECT_NAME sio2 
>    RUN_TYPE  GEO_OPT 
>  &END GLOBAL 
>  &MOTION 
>    &GEO_OPT 
>      OPTIMIZER BFGS 
>      MAX_ITER  5000 
>      MAX_DR     1.0000000000000000E-4 
>      MAX_FORCE     1E-6 
>    &END GEO_OPT 
>  &END MOTION 
>  &FORCE_EVAL 
>    METHOD  QS 
>    &DFT 
>      BASIS_SET_FILE_~/cp2k-3.0/data/GTH_BASIS_SETS 
>      POTENTIAL_FILE_NAME ~/cp2k-3.0/data/POTENTIAL 
>     &SCF 
>        EPS_SCF 1.0E-6 
>        MAX_SCF 200 
>        &MIXING T 
>           ALPHA 0.1 
>        &END MIXING 
>      &END SCF 
>      &QS 
>        METHOD  GPW 
>      &END QS 
>      &MGRID 
>        CUTOFF    300 
>      &END MGRID 
>      &XC 
>        &XC_FUNCTIONAL 
>        &END XC_FUNCTIONAL 
>      &END XC 
>    &END DFT 
>    &SUBSYS 
>
> &CELL 
>   PERIODIC XYZ 
>   A   4.916000000000000   0.000000000000000   0.000000000000000 
>   B  -2.458000000000000   4.257380885004300   0.000000000000000 
>   C   0.000000000000000   0.000000000000000   5.407000000000000 
> &END CELL 
>
> &COORD 
> Si -1.529859200000000   3.118957236354151   4.758700699999999 
> Si -0.080622400000000   1.117988220402129   1.154394500000000 
> Si  2.379098200000000   0.860416676859369   2.956006900000000 
> O  0.000000000000000   0.000000000000000   0.000000000000000 
> O -0.594098600000000   2.495250936701020   0.517990600000000 
> O -0.600489400000000   3.740960583653279   3.594573599999999 
> O  1.372301400000000   1.357678764227871   1.798908900000000 
> O  2.451363400000000   1.978404897261498   4.123918900000000 
> O  3.828826600000000   0.623706299653130   2.314736700000000 
> &END COORD 
>
>      &KIND Si 
>        BASIS_SET DZVP-GTH 
>        POTENTIAL GTH-PBE-q4 
>      &END KIND 
>      &KIND O 
>        BASIS_SET DZVP-GTH 
>        POTENTIAL GTH-PBE-q6 
>      &END KIND 
>    &END SUBSYS 
>  &END FORCE_EVAL 
>
> ********************************************* 
>
>
>
>
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