[Wien] Super cell reg-LiMn2O4

[delamora]

I forget how to multiply...
It is "formula units" that should be taken into account and not primitive cells
With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 => 100 formula units => 100*7 =700 atoms
              This could be done, but it requires a lot of computer time

So, if you do it with a 2x2x2 supercell you would have an approximation, but not a bad one.

________________________________

LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 = **1,200** => 1,400 atoms

________________________________
LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to calculate due to its large size.
A larger doping would require a smaller supercell
________________________________

                           At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of super cell.

Thanks
Sundare
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190604/9fa0a724/attachment.html>