[CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"

anyu... at gmail.com anyu... at gmail.com
Tue Jan 3 15:02:56 CET 2017


Hi Juerg,

It works,thanks a lot! Belated happy new year.

Best
Yun
在 2017年1月3日星期二 UTC+8下午5:46:43,jgh写道:
>
> Hi 
>
> If you specify a c-vector of length 0.000, the volume of your cell is 0! 
>
>      &CELL 
>        A     9.863     0.000     0.000 
>        B     4.932     8.542     0.000 
>        C     0.000     0.000     0.000 
>        PERIODIC  XYZ 
>        MULTIPLE_UNIT_CELL  1 1 1 
>      &END CELL 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: any... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/03/2017 10:37AM 
> Subject: [CP2K:8519] a problem about "An invalid set of cell vectors was 
> specified. The determinant det(h) is too small" 
>
> Dear all, 
> I want to do the cell_opt for the 4X4X2 graphite, but the output file 
> always showed that" An invalid set of cell vectors was specified. The 
> determinant det(h) is too small ". Could anyone tell me the reasons for 
> this? The attachments are my input and output files.Thanks very much for 
> all your help! 
>
> BestYun 
>
>
>
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> [attachment "cell_opt2.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "output" removed by Jürg Hutter/at/UZH] 
>
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