[Pw_forum] Quick question on coordinates
baroni at sissa.it
Wed Feb 27 19:45:34 CET 2008
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 Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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