Sir, Its true that we can not generate "ionic" electron density with lstart/dstart. When I tried to modify .inst file according to the Co4+ ionic state, it showed error.
My query is that how can we generate spin state configuration for such an ionic state, it spin states for Co and Co4+ are different and accordingly the magnetic moments. Please suggest. Thanks On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > Dear Wien users > > I am working on Sr2CoO4. Here I wanted to study the system with different > spin state configuration of Co4+, which is known to be valence state of Co in > this system. I could understand how to create: > (a) High-spin configuration > (b) Intermediate spin configuration > (c) Low-spin configuration > for the given Co atoms in the .inst file as > > Co > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,3.0 N > 3,-3,0.0 N > 4,-1,1.0 N > 4,-1,1.0 N (for HS state) > and > Co > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,2.0 N > 3,-3,1.0 N > 4,-1,1.0 N > 4,-1,1.0 N (for IS state) > > > But my query is that .inst file takes Co as neutral atom (9 > electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, > I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is > revealed from .inst file now. > > Please suggest me how to give spin state for Co4+ for this system. > > > Thanks > > > > -- > *Komal* > -- *Komal*
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