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

[José C. Conesa]

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 <mailto: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, fax +39-0432-558222
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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