Dear all
I want to get the O2- Pseudopotential, valence orbital is 2s2 2p6.
There still has error in the output while it worked when I tried the 2s2 2p5
3d1.
Does anybody know the reason?
the input is
pg Oxygen
tm2 2.0
n=O c=pb
0.0 0.0 0.0 0.0 0.0
> Dear Andrei,
>
>> However, the essence of my previous message:
>> you do not calculate any SINGLE atom,
>> you always keep TWO atoms in the unit cell,
>> but vary the interatomic distance from "very close"
>> to "infinity" (as the basis atoms of two atoms do not overlap),
>> then you'll be clean
Dear Andrei,
> However, the essence of my previous message:
> you do not calculate any SINGLE atom,
> you always keep TWO atoms in the unit cell,
> but vary the interatomic distance from "very close"
> to "infinity" (as the basis atoms of two atoms do not overlap),
> then you'll be clean in what r
Dear Haoliang
> So how do I calculate the total energy of a single atom with Siesta?I
> should use the same pseudopotential as what I use for the molecule,
> right?
yes
> But for a single atom,do I place that atom at the origin?
Doesn't matter. The variations of the total energy you'd have
as f
Dear Andrei,
So how do I calculate the total energy of a single atom with Siesta?I should
use the same pseudopotential as what I use for the molecule, right?But for a
single atom,do I place that atom at the origin? Thank you very much.
Best regards,
Haoliang Chen
在2010-04-25 14:30:07，apost...
