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

[Vahid Askarpour]

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 <jcconesa at icp.csic.es<mailto: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<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<mailto: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

[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
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180125/24b32968/attachment.html>