[Wien] structure parameters

[Stefaan Cottenier]

> It's just an unit change from Angstrom to Bohr. But how can I keep   
> it in Angstrom after reading the .cif file?

Not possible. The case.struct file always mentions the lattice  
constants in bohr. If you put 'units=ang' in that file at the  
appropriate place, w2web will display your lattice constants in  
angstrom.

Stefaan


> ----- Original Message -----
> From: Jianfeng Zhu <jzhu32 at uwo.ca>
> Date: Thursday, December 20, 2007 1:30 pm
> Subject: [Wien] structure parameters
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>> Hi there,
>>
>> In some cases, when I construct the case.struct file using
>> crystal structure file (.cif file), the cell parameters a, b,
>> and c change to very different value as in the .cif file. Does
>> anyone know why and how to fix it? Thank you in advance for your help.
>>
>> Peter
>>
>>
>



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

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e-mail: stefaan.cottenier at fys.kuleuven.be


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