[Wien] Is there any effect on the calculation results for different substitution sites?

[Jorissen Kevin]

Not sure what you want to know ...  Yes, I expect the substitution to have these effects.
What kind of change?  Changes in energy, dos, bandstructure are usually the reason for doing a calculation in the first place.
So go ahead, I'd say.
You'll probably find papers about similar substitutions in similar compounds in literature, and they can give you a feeling for what sort of changes you might expect.
 
good luck & regards,
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens panzhijun2002
Verzonden: di 23-11-2004 3:46
Aan: Wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Is there any effect on the calculation results for different substitution sites?



Hi,all users of WIEN2k:
   Firstly, I construct a supercell(2*2*2) for CoSi.Then substitute one Si atom with one Al atom.I want to konw whether the different substitution site of Al atom has effect on the calculation results such as total energy, DOS,and bandstructure.Anybody has experience about this issue? Thank you in advance.

               Pan Zhijun 

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 5388 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041123/a628340c/attachment.bin