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

[José Carlos Conesa]

Hi,

Based on this answer I tried to run pw.x (from qe-6.2.1) with these 
lines in input:

...

&system
     ibrav=-13
     space_group=12
     A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
....

I find the following error in stdout:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine input (1):
      Input ibrav not compatible with space group number
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

Which is the problem?
Regards,
JC Conesa

El 23/09/2015 a las 13:57, Andrea Dal Corso escribió:
> 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 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 there a possibility to choose the b-axis to be unique?
>>
>>
>>
>> Thanks and regards
>>
>>
>>
>> Stephan
>>
>> 
>>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766