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

"uniqueb" (no underscore) On Thu, Jan 25, 2018 at 8:17 PM, José C. Conesa wrote: > Hi, > > This did not work. By including: > > > > > ibrav=-13 > space_group=12 > unique_b=.true. > A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644 > . > > this error

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

Hi, Indeed, that's what works. It is a nuisance that ibrav=-13 option is not included in the html manual - but is mentioned in uniqueb! Thanks, JC Conesa El 25/01/2018 a las 20:26, Vahid Askarpour escribió: Hi, Shouldn’t this be uniqueb instead of unique_b? Vahid Vahid Askarpour

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

Hi, This did not work. By including:     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

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

On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa 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,

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

Hi, Based on this answer I tried to run pw.x (from qe-6.2.1) with these lines in input: ...     ibrav=-13     space_group=12     A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644 I find the following error in stdout:

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

In recent versions of QE ibrav=-13 is allowed for b-unique base centered monoclinic. HTH, Andrea On Wed, 2015-09-23 at 11:17 +0200, Ludwig, Stephan wrote: > Hello, > >  > > I want to work on a salt with space group monoclinic-base centered. This > means ibrav=13 in th input file. > > For

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

Hello,  I want to work on a salt with space group monoclinic-base centered. This means ibrav=13 in th input file. For simple monoclinic lattices there are two distinct possibilties to choose the unique axis (ibrav=12 or -12). Ibrav=13 obviously chooses the c-axis to be the unique one. Is