Will it be fine to make supercell using supercell program and then call it in wien2k user interface by StructGen where i can change the way i want it (Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further calculation.
thanks, A. Kumar On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar <ashwani....@gmail.com> wrote: > Hi, > Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one > atom in the supercell. When i edit the super.struct file using vi editor , > 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using > xcrysden). Target Lattice type is P. I want to dope only one atom to > supercell. How it can be done. > > Thought of using "structeditor" (got to know from wien2k manual), terminal > returns "command not found". > > What is the significance of input for "optional shift of all atoms by same > amount" during supercell formation. What will happen if it is kept 0 > (Zero). I also request you to share some articles (or their hyperlinks) on > importance of lattice type (P, F, B) for supercell. > > I am interested in finding out EFG at the dopant site. > > thanks, > A. Kumar >
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