[Pw_forum] inequivalent atoms of the same type
ding at sissa.it
Wed Mar 14 09:03:54 CET 2007
The "same" atom at different symmetry sites is just the same at initial
When scf calculation is done, they can be totally different.
When we set ntype=2 for the same kind (chemically) of atoms, usually in
we just set different initial parameters for them, such as
starting_magnetization(i), to make the initial state close to the final
For example, we do a calculation on a meterial X (only one kine of atom
X, with two different symmetry site X1, X2).
If the final spin state is X1: 0.5, X2:0.3, then you can set them as the
same atom and just set starting_magnetization(1)=0.7,
and also, you can set them as two kind of atoms, and set
If the final spin state is X1: 0.5, X2:-0.3, then I think we must set
them as two kind of atoms, and set starting_magnetization(1)=0.7,
Hope what I said is right.
W. YU wrote:
>Dear PW users,
>I have a question concerning the "ntype" keyword:
>In a non-magnetic case, if I have the same kind
>(chemically) of atoms which occupy different symmetry
>sites, say "4c" and "4e",and I made them belong to the
>same "type", how will the code find the symmetry for
>these two inequivalent kinds of atoms. If it cannot
>differentiate between these two symmetry sites, will
>this has some effect on the results?
>Furthermore, in a phonon calculation, the phonon modes
>are associated with different site symmetries. If the
>two atoms in different symmetry sites were treated as
>one kind, will the phonon modes be different?
>I would appreciate it if anybody could explain this.
>Be a PS3 game guru.
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