From the abstract of the paper you cited in your last mail I gather that
this an alloy. So I suspect that there is some cite disorder with Co as
well as Ga occupying the lattice sites randomly?
In that case Co would have a number of different configurations, due to
the random distribution,
Dear Prof. Peter,
I was running a hexagonal structure. The parent structure was conversed
without any error.
Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit.
Again, it ran without any error.
At this point I wanted to see effect of "Ueff" on the band gap as you
Dear wien2k users,
I was running force optimization of a spinel compound.
Initially with PORT option in case.inM I received forces not conserved due
to inconsistent energies. Later I take the same structure and run the
simulation with NEWT option in case.inM. But this time also I
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