For the elements Yttrium and Scandium, for example, the muffin-tin radius given in the subdirectory "species" is relatively small (2.0 and 2.2) compared with the atomic distances in the metallic state (~2.65 and ~2.88). This results in a very slow calculation. Is it a good idea to use directly autormt or run the program "species' to enlarge the radius? What is the effect of change the muffin-tin radius on the calculated properties such as the response to an external magnetic field?
My calculation of paramagnetic susceptibility of transition elements seems to work well for some elements, but not so very well for other elements and I am trying to figure out the reasons by considering all the parameters.
With best regards!
zhangyg
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You can try setting a new muffin-tin radius (you don't need to run species, just change it in Y.in etc.), or use autormt. The muffin-tin radii are 'guessed' from the covalent radii, so they may be a bit on the small side for some cases. This shouldn't affect the results, so long as the calculation is properly converged with respect to rgkmax. If you (or anyone else) finds better muffin-tin radii, then let me know and I'll change them for the next release.
All the very best,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear Kay:
For the elements Yttrium and Scandium, for example, the muffin-tin radius given in the subdirectory "species" is relatively small (2.0 and 2.2) compared with the atomic distances in the metallic state (~2.65 and ~2.88). This results in a very slow calculation. Is it a good idea to use directly autormt or run the program "species' to enlarge the radius? What is the effect of change the muffin-tin radius on the calculated properties such as the response to an external magnetic field?
My calculation of paramagnetic susceptibility of transition elements seems to work well for some elements, but not so very well for other elements and I am trying to figure out the reasons by considering all the parameters.
With best regards!
zhangyg
You can try setting a new muffin-tin radius (you don't need to run species, just change it in Y.in etc.), or use autormt. The muffin-tin radii are 'guessed' from the covalent radii, so they may be a bit on the small side for some cases. This shouldn't affect the results, so long as the calculation is properly converged with respect to rgkmax. If you (or anyone else) finds better muffin-tin radii, then let me know and I'll change them for the next release.
All the very best,
Kay.