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SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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printing final magnetic moments #44

Open bernstei opened 3 years ago

bernstei commented 3 years ago

Is there any way to print out any measure of the local magnetic moment for each atom at the final SCF converged density?

phanish-suryanarayana commented 3 years ago

Currently, there is no such feature. Are you thinking of some Bader charge type analysis to assign magnetic moment to each atom? If useful, we should be able to incorporate such a feature.

bernstei commented 3 years ago

On Jul 8, 2021, at 1:19 PM, phanish-suryanarayana @.**@.>> wrote:

Currently, there is no such feature. Are you thinking of some Bader charge type analysis to assign magnetic moment to each atom? If useful, we should be able to incorporate such a feature.

Anything, really. Even getting an output of the density field, so I can do the local moment by hand over spheres, would be useful.

phanish-suryanarayana commented 3 years ago

You can use the input file option:

PRINT_DENSITY: 1

It will print out the spin-up and spin-down components of the electron density at every grid point.

bernstei commented 3 years ago

On Jul 8, 2021, at 1:42 PM, phanish-suryanarayana @.**@.>> wrote:

You can use the input file option:

PRINT_DENSITY: 1

It will print out the spin-up and spin-down components of the electron density at every grid point.

Thanks, that's useful for now. In the longer term it might be useful to calculate from that moments integrated over atom-centered spheres or Voronoi cells or Bader volumes, or something.