Multiwfn forum

rezabma

Member

Registered: 2020-02-23

Posts: 21

ODI

Hi
is it possible to use the orbital delocalization index for some bands in crystals (periodic cases)? I can generate cube files for the eigenstates (real or imaginary parts) of the bands, and also their density.
Please note that my code is FHI-aims, and the cube format is Gaussian cube format.
Thanks
Reza

Last edited by rezabma (2022-11-14 10:41:49)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,625

Website

Re: ODI

Dear Reza,

ODI doesn't originally support this case, but I can extend its definition and implementation in Multiwfn to try to support this situation. It is best to send me (compressed) density cube files of a few different orbitals produced by FHI-aims via E-mail, so that I can test the implementation.

Best regards,

Tian

rezabma

Member

Registered: 2020-02-23

Posts: 21

Re: ODI

Thanks, Tian,
I will calculate the density of some bands in the (cobalt and nitrogen) dual-doped Rutile phase by FHI-aims (some bands in the valence band and also the dopant band in the gap region). After emailing, I will inform you through this site.

Last edited by rezabma (2022-11-15 16:00:40)

rezabma

Member

Registered: 2020-02-23

Posts: 21

Re: ODI

Dear Tian,
I have emailed two cube files for two bands of doped TiO2.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,625

Website

Re: ODI

Dear Reza,

I have updated Multiwfn today on Multiwfn website, the latest version is able to calculate ODI based on density of orbital wavefunction recorded in cube file. Please check Section 4.8.5.4 of latest version of Multiwfn for detail and example.

Best regards,

Tian

rezabma

Member

Registered: 2020-02-23

Posts: 21

Re: ODI

Dear Tian
Great!
Thanks for your efforts. I will check it.

With the Best Regards
Reza

rezabma

Member

Registered: 2020-02-23

Posts: 21

Re: ODI

Dear Tian
Could you double-check the code, please?

For a cube with more density distribution, I get less ODI.

The integral over dr in ODI (dens) is the whole of the lattice, right?

I have uploaded the images of two cube files. the first is band number 307_alpha, and the second is band number 309_alpha.

For the first I get ODI=7.88 and for the second I get 26.78

for two images I set an iso-surface value of 0.001.

I can email these cubes if you need them.

Thanks
Reza
=========================================
307_alpha with ODI of 7.88:

===============================================
309_alpha with ODI of 26.78:

=====================================================

Last edited by rezabma (2022-11-20 06:36:49)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,625

Website

Re: ODI

Please check beginning of Section 4.8.5 to understand basic idea of ODI. The smaller the ODI, the larger the delocalization extent.

rezabma

Member

Registered: 2020-02-23

Posts: 21

Re: ODI

Hi Tian
OK. Thank you for your fast reply.
I will start data production. I will cite Multiwfn and also the reference paper.

Best Regards

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,625

Website

Re: ODI

Dear rezabma,

Today I updated Multiwfn, the relevant code has been largely changed.

Now the function I mentioned above has been moved to subfunction 19 of main function 200, and this function now calculates spatial delocalization index (SDI), which is newly defined by me. SDI is similar to ODI in characterzing spatial delocalization extent of orbitals, while definition of SDI agrees better with common convention, namely the larger the SDI, the stronger the spatial delocalization. I recommend using SDI instead of ODI. Please check Section 3.200.19 of updated manual for introduction and Section 4.200.19 for example.

Best regards,

Tian

rezabma

Member

Registered: 2020-02-23

Posts: 21

Re: ODI

Dear Tian
Very thanks for your efforts. I will use SDI instead of ODI in my new paper. I have added two papers for citation: 1- J.Comp. Chem. for Multiwfn and 2-Acta Chimica Sinica 2011 for ODI. I will see the new version of the manual, and add another paper for citation if needed.

Thanks
Reza