Initial spin polarization is not correctly reported in the output file
Bug #1623420 reported by
Roberto Robles
This bug affects 1 person
| Affects | Status | Importance | Assigned to | Milestone | ||
|---|---|---|---|---|---|---|
| Siesta | Status tracked in Trunk | |||||
| 4.1 |
Fix Released
|
High
|
Ramon Cuadrado | |||
| Trunk |
Fix Released
|
High
|
Ramon Cuadrado | |||
Bug Description
For noncollinear and spinorbit calculations the initial spin polarization is reported as an scalar instead of a vector. In addition, the reported value is m_z, not the more sensible |m|. The current behaviour makes hard to check if the actual initialization of the magnetization is the desired one.
The relevant subroutine is print_initial_spin in m_new_dm.F90
Version: up to trunk-564
Importance: cosmetic
Related branches
lp:~ramon-cuadrado/siesta/siesta
(Merged)
| Changed in siesta: | |
| assignee: | nobody → Ramon Cuadrado (ramon-cuadrado) |
Revision history for this message
| Roberto Robles (roberto-robles) wrote | #1 |
| Changed in siesta: | |
| status: | New → Confirmed |
| importance: | Undecided → High |
| Changed in siesta: | |
| milestone: | none → 4.1-b2 |
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The bug has been addressed in revision 567 of Ramon Cuadrado's branch.