[Wien] Extract energy contribution of a single atom

Fan fxinwei123 at gmail.com
Thu May 14 17:40:40 CEST 2020


Dear WIEN2k users,

Recently I read several papers, which explore the ground state with wien2k
by comparing the energy contribution of a single atom. For example, in
table1 of reference

https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502

they were looking for energy advantageous magnetic configuration by the
energy difference per Ni.
I was wondering how they did that, is this achievable in wien2k? or they
just calculated the total energy difference and then divided by the number
of a specific atom?  And why they did this instead of comparing the total
energy or energy difference per formula, which are more straightforward and
sensible to me.

Hope someone can enlighten me.

Fan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200514/0918dbaf/attachment-0001.html>


More information about the Wien mailing list