[Pw_forum] Quick question on coordinates

Miguel Martínez Canales miguel.martinez at ehu.es
Wed Feb 27 20:33:23 CET 2008

Thanks everybody for your comments and suggestions. I'd be willing to give 
Moreno's script a go slightly later (I'm pretty busy at the moment), 
although my perl skills are, well, non-existent.

Nicola might also be interested to know that my school belonged to the 
Marianists (society of Mary), so the pupils of St. Ignatius' school were 
actually our main rivals ;-). We're obviously the better ones.

Stefano Baroni wrote:
> On Feb 27, 2008, at 6:34 PM, Paolo Giannozzi wrote:
>> 2) nobody has ever volunteered to delve into the Wyckoff and to
>>     program whatever crystal axis are used there, or to implement
>>     space groups and the like.
> this is not exactly true. Moreno Baricevic has written a beatiful perl 
> script that is expected to translate the info contained in Wyckoff's 
> tables into something digestible by QE. Unfortunately, nobody has ever 
> volunteered to test it thoroughly (not even occasionally), not to 
> mention the little coding that is still necessary to turn the digestion 
> process into actual metabolism ...
> If anybody out there is willing to help, I will gladly provide Moreno's 
> script, along with info about what it is supposed to do ...
> Stefano

Miguel Martínez Canales
Dto. Física de la Materia Condensada
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437

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  we exchange these apples then you and I will
  still each have one apple. But if you have an
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  ideas, then each of us will have two ideas."

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