Reading DM file with different spin order

Bug #1645388 reported by Roberto Robles
6
This bug affects 1 person
Affects Status Importance Assigned to Milestone
Siesta
Fix Released
Undecided
Unassigned
4.1
Fix Released
Wishlist
Nick Papior

Bug Description

This is a bug / feature request:

A requirement for reading the DM file is that it must have the same the spin order (non-polarized, spin-polarized, non-collinear or spin orbit) as the current calculation. However, some times it is interesting to use a DM with lower spin order in a higher spin order calculation. For example, using a non-polarized DM to initialize a spin-polarized calculation, or a spin-polarized DM to initialize a spin-orbit calculation. This is implemented in A.Postnikov utility DMtune (http://www.home.uni-osnabrueck.de/apostnik/Software/DMtune.tar.gz) and it could be added to the SIESTA initialization routines.

The heuristics could be: if a DM with lower spin order but correct number of orbitals is found, it is expanded to the desired spin order. If the DM file is non-polarized, DM.InitSpin could be used to initialize the spin as desired. Additionally, an option could be added to rotate the magnetization for non-collinear and spin-orbit calculations. This option would facilitate the calculation of, for example, magnetic anisotropy energies.

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Revision history for this message
Nick Papior (nickpapior) wrote :

Definitely worth implementing.

Revision history for this message
Nick Papior (nickpapior) wrote :

The extrapolation of the spin-order has been implemented.
For the other things, you should make a new bug-report.

Thanks!

Nick Papior (nickpapior)
Changed in siesta:
status: New → Fix Committed
Nick Papior (nickpapior)
Changed in siesta:
milestone: none → 4.1-b3
Nick Papior (nickpapior)
Changed in siesta:
status: Fix Committed → Fix Released
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