Dear Prof. Blaha, Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn by Cd in 25%, 50 % and 75% manner. So, total I will have five systems:- (1) Ba2ZnWO6 (2) Ba2Zn0.25Cd0.75WO6 (3) Ba2Zn0.50Cd0.50WO6 (4) Ba2Zn0.25Cd0.75WO6 (5) Ba2CdWO6
So, I created a 2x2x2 supercell and initialized the calculation. The systems 2 and 4 converted into pm-3m that looked okay as I could compare the lattice parameters and decide if the generated systems are okay by ensuring the lattice parameter of doped systems (i.e. 2,3 &4) lie between lattice parameters of 1 and 5. However, system 3 converts into P4/mmm (tetragonal). In this case, we can't compare the lattice parameters of system 3 with 1 & 5 and ensure the structure. How should I overcome this and proceed for further calculations? Thanks. Regards, Abhijeet. On Mon, Feb 24, 2020 at 11:29 PM Abhijeet Jaysingrao Kale (P18PH001) < kal...@iitj.ac.in> wrote: > Dear WIEN2k Users, > > I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version. > Currently, I am studying A2BB'X6 material. For the same, it is required to > generate a 2*2*2 supercell. I want to substitute the B atom in A2BB'X6 by > C. The desired doping percentage are 25% C, 50%C and 75%C. > > For 25%C and 75%C, the space group of generated supercell changed > to pm-3m from fm-3m of a pristine unit cell of A2BB'X6 . However, with > 50%C in A2BB'X6 material (i.e A2B50%B'50%X6 ) case, the generated supercell > exists in a very different space group of P4/mmm (tetragonal). I would like > to know if both the changes i.e. "fm-3m to pm3m" and "fm-3m to P4/mmm" are > okay to move on with. If not, then please suggest how to deal with it. > > Thanks. > > regards, > Abhijeet >
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