[Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

Paolo Giannozzi p.giannozzi at gmail.com
Fri Apr 21 09:58:12 CEST 2017


It works for me with both 6.0 and 6.1 unmodified versions

Paolo

On Fri, Apr 21, 2017 at 8:56 AM, hqtst42 <hqtst42 at netc.pl> wrote:
> Dear Paolo, many thanks for your reply. There is still an unexplained
> problem when I execute your file on our cluster ; it returns " Input
> ibrav not compatible with space group number ". The only obvious
> difference is the version number (6.0 vs 6.1), but I cannot see any
> entry that would apply to this case…
>
> Henri
>
> Le 2017/04/20 à 21:40, Paolo Giannozzi a écrit :
>> You cannot set a different "ibrav" from what the code expects for a
>> given space group. If you want a structure with unique axis "b"
>> (ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12.
>> Both structures (which are not the same, though) have 4 symmetry
>> operations
>>
>> Paolo
>>
>>
>
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-- 
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




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