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

[José C. Conesa]

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
> 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
>>> 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
>>
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>

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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