Parameters of FindAllAtomsInsideSphere()

asked by Matthias Able (2021/05/21 11:23)

Dear Developers,

I'm trying to build a clustur with this method as in the NiO workshop: NewCluster = FindAllAtomsInsideSphere(TB.Atoms,TB.Cell,{0,0,0},4)

What Koordinatesystem is used and what units should I use here? The documentation was a bit rare.

Best regards Matthias Able


, 2021/05/27 02:45

Hello Matthias Able,

I am not a developer but I believe I may be able to help you with this question. If you are running the example code from the DFT MLFT workshop, you can try writing the lines
in the 3_XAS.Quanty file.

You will see that the coordinate system of the cluster is xyz. The units are slightly more confusing; at first I thought they were Angstroms, but the value 3.94 from TB.Cell is a bit large for the normal Ni-O bond length, see However, the Bohr radius is roughly twice an Angstrom, 1 Angstrom = 1.889 Bohr radii. If you divide 3.94 by 1.889, 3.94/1.889 = 2.08, which is the correct bond length of Ni-O in Angstroms.

To summarize, the coordinate system is xyz, and the units are Bohr radii. Best of luck.

Sincerely, Charles Cardot

, 2021/05/27 09:52

Sorry for the missing documentation

Quanty has by itself no units that it prefers. When I read a tight binding structure from DFT I copy the units and conventions used in that DFT code. When you define the tight binding structure you are allowed to use any units you like. Until I find the time to write the documentation, please use print statements to see how the variables are defined.

Best wishes, Maurits

, 2021/06/16 16:59

Thanks for your kind answers.

Meanwhile, I found the problem, which was actually that the output file of the FPLO DFT calculations changed. So, the method FindAllAtomsInsideSphere() is not working for the current version fplo18.00-52. If anyone faces the same problem, please contact me. I wrote it now by myself.

Best regards, Matthias

, 2023/08/22 11:37

What is the solution?

Best Miguel

, 2023/08/26 14:46

Dear Miguel,

The tutorials on the workshop for 2022 ( shows a working example with all versions of FPLO. You do need the latest Quanty version.

best wishes, Maurits

, 2021/06/17 09:46

Dear Matthias,

Can you share the solution with me. I will do a coding session at the end of the summer also updating the FPLO interface such that it will work with version 18 again.

Best wishes, Maurits

, 2022/06/28 12:29

are there news on a new Quanty version which works with FPLO18 and the new version?

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