Hi, Shouldn’t this be uniqueb instead of unique_b?
Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Jan 25, 2018, at 3:17 PM, José C. Conesa <[email protected]<mailto:[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]<mailto:[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, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[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 [https://ipmcdn.avast.com/images/icons/icon-envelope-tick-round-orange-animated-no-repeat-v1.gif]<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> <x-msg://1/#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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