Dear Wien2k users,
I am studying hybridization between d and s orbitals, on the same atom,
as it bonds to other atoms. I would like to know the makeup of this
hybridized wavefunction (not just magnitude, but also sign). Even if
just inside the muffin-tin, this may be helpful to me.
I have looked
I would suggest to take a look at Wannier functions (w2w package in new
Wien2k).
Oleg
On Oct 30, 2014 3:43 PM, "Oliver Albertini" wrote:
> Dear Wien2k users,
>
> I am studying hybridization between d and s orbitals, on the same atom,
> as it bonds to other atoms. I would like to know the makeup
You can use the ALM option in lapw2.
In the case.alm file you will find directly the coefficients
A_lm of the wavefunctions inside the corresponding atomic spheres.
On 10/30/2014 08:43 PM, Oliver Albertini wrote:
Dear Wien2k users,
I am studying hybridization between d and s orbitals, on the sa
Thank you for the suggestions.
I ran this command:
Oct 31 06:51:58 PDT 2014> (x) lapw2 -up -p -alm -all .0155 .078
Oct 31 06:52:39 PDT 2014> (x) lapw2 -dn -p -alm -all .0155 .078
which gave me some case.almblmup/dn files. However, the numbering of the atoms
doesn't seem right, for instance:
g
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