"uniqueb" (no underscore) On Thu, Jan 25, 2018 at 8:17 PM, José C. Conesa <[email protected]> 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 <[email protected]> > 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> > > > > _______________________________________________ > Pw_forum mailing > [email protected]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 <+34%20915%2085%2047%2066> > > > > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient> > Libre > de virus. www.avast.com > <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient> > <#m_-3104163825344271376_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
