[Wien] How to get exact 25% doping ?

[Muhammad Sajjad]

Yep 31 atoms are not possible in 2*2*2 supercell. I think there should be
64 atoms (replace 8 atoms for 25% doping), as in 1*1*1 supercell 8
atoms(replace 1 atom), in 2*1*1 supercell 16 atoms (replace 2 atoms) and in
2*2*1 super cell 32 atoms (replace 4 atoms).


On Sun, May 25, 2014 at 4:44 AM, <tran at theochem.tuwien.ac.at> wrote:

> It's not possible to get 31 atoms in a 2*2*2 supercell,
> unless you manually removed one. I guess it should be 32 in your case.
>
>
> On Sun, 25 May 2014, Naseem Hassan wrote:
>
>  Dear community Fellows
>>
>> I created a 2*2*2 supercell and got 31 Cd atoms. I want to replace Cd
>> atoms
>> by Zn atoms so that to get 25% of doping. 25% of 31 atoms is 7.75 which is
>> not a whole number. How to obtain whole number to get exact 25% of doping
>> ?.
>>
>> Thank You All
>> Naseem
>>
>>
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