[Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

[Paolo Giannozzi]

"uniqueb" (no underscore)

On Thu, Jan 25, 2018 at 8:17 PM, José C. Conesa <jcconesa at icp.csic.es>
wrote:

> Hi,
>
> This did not work. By including:
>
> ....
>
> &system
>     ibrav=-13
>     space_group=12
>     unique_b=.true.
>     A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
> .....
>
> this error appeared:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine  read_namelists (19):
>       bad line in namelist &system: "    unique_b=.true." (error could be
> in the previous line)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
> What should be done?
> Thanks in advance,
> JC Conesa
>
> El 25/01/2018 a las 18:12, Paolo Giannozzi escribió:
>
> On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa <jcconesa at icp.csic.es>
> wrote:
>
>>
>>       Input ibrav not compatible with space group number
>
>
> You may need to specify "unique_b=.true."
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
>
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>
> --
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766 <+34%20915%2085%2047%2066>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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