Faulty Output of "spin components" for deprecated SpinOrbit switch
Affects | Status | Importance | Assigned to | Milestone | |
---|---|---|---|---|---|
Siesta |
Fix Committed
|
High
|
Alberto Garcia | ||
4.1 |
Fix Committed
|
Medium
|
Alberto Garcia |
Bug Description
VERSION: siesta-
When the switches
SpinOrbit true
Spin non-polarized
are set together, the code prints
redata: Spin configuration = spin-orbit+onsite
redata: Number of spin components = 8
, suggesting a non-collinear calculation with onsite SOC. However, the real nonpolarized calculation with
# SpinOrbit false (not set)
Spin non-polarized
yields
redata: Spin configuration = none
redata: Number of spin components = 1
and the SAME energy, which is not possible if the first was true. Additionally, a calculation with off-site SOC
# SpinOrbit false (not set)
Spin spin-orbit
yields
redata: Spin configuration = spin-orbit+offsite
redata: Number of spin components = 8
So the presence of the supposed-to-be deprecated SpinOrbit causes an output which does not match the actually performed calculation.
Likely, the output routine still depends on SpinOrbit and needs to be updated.
Thanks for the bug-report!
This should already be fixed in the latest version of the PSML branch.
You could you try with: /bazaar. launchpad. net/~siesta- pseudos- bases/siesta/ trunk-psml/ tarball/ 598
https:/
I'll consider this resolved. :)