[Wien] slab calculation

tyagi at barc.gov.in tyagi at barc.gov.in
Thu Sep 16 08:09:37 CEST 2010


Dear users

I want to ask some trivial questions.Kindly help me out.
1) How to represent an slab structure as xcrysden only shows one unit
cell/supercell.(kindly note that i have never used octave rather i dont
know how to use it).
2) Whenever I make supercell, Should I use sample.struct file which have
been made after all calculations (init_lapw & run_lapw etc. and include
rotation matrix,symmetry operations etc.)) or should i make a fresh
*.struct file first (using cif etc.)
3) How to select k-points in case of slab calculations.

Thanking you

Regards
Mohit




More information about the Wien mailing list