[gpaw-users] Dscf calculation in lcao mode

[Jens Jørgen Mortensen]

On 05/31/2016 06:47 AM, Xiaoming Wang via gpaw-users wrote:
>
> Dear gpaw users,
>
> I am trying to calculate the excitation energy of molecules by using 
> the delta-scf  method.  Following the examples in 
> https://wiki.fysik.dtu.dk/gpaw/documentation/dscf/dscf.html#dscf , I 
> can perform the calculation in FD mode. However, now I want to try in 
> LCAO mode. Then I just modified the example to do the calculation in 
> lcao mode. In this case, I got the following  error
>
> Traceback (most recent call last):
>
>   File "es.py", line 24, in <module>
>
>     wf_u = [kpt.psit_nG[n] for kpt in calc.wfs.kpt_u]
>
> TypeError: 'NoneType' object has no attribute '__getitem__'
>
> What does it mean? Can I define the homo or lumo orbitals by 
> dscf.AEOrbital class in lcao mode?   There is an alternative option of 
> dscf.molecularOrbital class, but how to choose the weights of 
> projectors for each atoms? Say, how to define the homo orbital of 
> benzene by using dscf.molecularOrbital class?
>

Delta-SCF calculations will only work in finite-difference mode.  It 
might not be so hard to make it work in LCAO mode, but that has not been 
done.

Jens Jørgen

> Best,
>
> Xiaoming Wang
>
> Postdoc
>
> Rutgers University
>
>
>
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