Dear Wien2k Users,
I am trying to perform slab calculation of FeS2 in (0 0 1) direction. I have used a= 10.2347 bohr and vacuum=25 bohr. The value of c, taken by the program, is 86.4035 bohr (=3*10.2347+25+3*10.2347). I would like to ask some question about the structure file (as enclosed): 1. How the thickness of slab will be decided? 2. How many layers will be considered in the present structure file? 3. How many layers will be sufficient to perform the calculation? 4. Substitution of other atom (say Si) at Atom No. 11 and 14 can be considered as substrate for the slab? Thanking you, -- Alpa Dashora -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110702/534cedfc/attachment-0001.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: FeS2_001.struct Type: application/octet-stream Size: 14371 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110702/534cedfc/attachment-0001.dll>