[Wien] "gamma not equal 90" and dstart error

[Stefaan Cottenier]

The message "gamma not equal 90" is not an error message, but only a  
notification. According to your description, the structure you have  
specified in case.struct can be represented in a better way by another  
(probably smaller, more symmetrical) unit cell. This is the cell given  
case.struct_sgroup. The lattice built from the latter cell and from  
your original cell must be identical -- in general there is no need to  
refuse the suggestion by sgroup. It is up to you to check whether your  
original case.struct really represents the structure you want to have  
or not.

Stefaan


> Dear wien2k users,
>         I got a  hint when i run x symmetry
>           "gamma not equal 90"
>        My calculation is about doped SnO2, it's structure  is   
> rutile, three angles in lattice parameters should be 90. But after I  
>  accepted the stucture generated by sgroup, then the x symmetry  
> would  have the hint "gamma not equal 90". I had
>  a look at the case.struct_sgroup, gamma is indeed not equal 90. I   
> don't want to change my lattice parameters, and i think  it'll    
> inflence my results. So i don't accept the structure generated by   
> sgroup, then i got another error
>           dstart error:   'ROTDEF' - no symmetry operation found
>       I don't know what should i do, any suggestions will be appreciated.
>  Best wishes!
>  yours sincerely,
>  hongxia
>
>
> ---------------------------------
>  Mp3疯狂搜-新歌热歌高速下



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

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fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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