### How to know if the bisection orbitals localized or not?

Posted:

**Fri Sep 15, 2017 2:20 pm**Hi all,

I am using the Qbox to compute the bisection orbitals for Si nano-particles (about 5\AA).

By starting with the trial values for the bisection augments lx=2 ly=2 lz=2 and threshold=0.02, I obtain an output of the bisection part as below.

Would you mind to help me to explain how can I know if the bisection orbitals are localized or not?

Thanks for your time.

Best,

Linh

[qbox] [qbox] <cmd>bisection 2 2 2 0.02 </cmd>

BisectionCmd: lx=2 ly=2 lz=2 threshold=0.02

localization[0]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[1]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[2]: 1387 000000000000000000010101101011 size: 0.03125 overlaps: 73

localization[3]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[4]: 1370 000000000000000000010101011010 size: 0.01562 overlaps: 29

localization[5]: 1382 000000000000000000010101100110 size: 0.01562 overlaps: 27

localization[6]: 1406 000000000000000000010101111110 size: 0.0625 overlaps: 80

localization[7]: 3434 000000000000000000110101101010 size: 0.03125 overlaps: 65

localization[8]: 1390 000000000000000000010101101110 size: 0.03125 overlaps: 73

localization[9]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[10]: 1402 000000000000000000010101111010 size: 0.03125 overlaps: 72

localization[11]: 1898 000000000000000000011101101010 size: 0.03125 overlaps: 65

localization[12]: 3434 000000000000000000110101101010 size: 0.03125 overlaps: 65

localization[13]: 1407 000000000000000000010101111111 size: 0.125 overlaps: 88

....

Dr. Ngoc Linh Nguyen

Postdoctoral Associates at the Galli group, University of Chicago, IL, USA

I am using the Qbox to compute the bisection orbitals for Si nano-particles (about 5\AA).

By starting with the trial values for the bisection augments lx=2 ly=2 lz=2 and threshold=0.02, I obtain an output of the bisection part as below.

Would you mind to help me to explain how can I know if the bisection orbitals are localized or not?

Thanks for your time.

Best,

Linh

[qbox] [qbox] <cmd>bisection 2 2 2 0.02 </cmd>

BisectionCmd: lx=2 ly=2 lz=2 threshold=0.02

localization[0]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[1]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[2]: 1387 000000000000000000010101101011 size: 0.03125 overlaps: 73

localization[3]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[4]: 1370 000000000000000000010101011010 size: 0.01562 overlaps: 29

localization[5]: 1382 000000000000000000010101100110 size: 0.01562 overlaps: 27

localization[6]: 1406 000000000000000000010101111110 size: 0.0625 overlaps: 80

localization[7]: 3434 000000000000000000110101101010 size: 0.03125 overlaps: 65

localization[8]: 1390 000000000000000000010101101110 size: 0.03125 overlaps: 73

localization[9]: 1386 000000000000000000010101101010 size: 0.01562 overlaps: 65

localization[10]: 1402 000000000000000000010101111010 size: 0.03125 overlaps: 72

localization[11]: 1898 000000000000000000011101101010 size: 0.03125 overlaps: 65

localization[12]: 3434 000000000000000000110101101010 size: 0.03125 overlaps: 65

localization[13]: 1407 000000000000000000010101111111 size: 0.125 overlaps: 88

....

Dr. Ngoc Linh Nguyen

Postdoctoral Associates at the Galli group, University of Chicago, IL, USA