Unreasonable results for noco-calculation with magnetization along y-direction
In a simple setup (hexagonal Co monolayer), where noncollinear calculations are done and the magnetization is along y-direction (i.e. non-collinear alpha and beta-angles are pi/2), the 1st iteration yields an unreasonably high charge distance:
Iteration: 1 Distance: 102.670344519425Additionally, the magnetic moment has an opposite sign as compared to the input-value.
[zimmer]$ grep moment out.xml_wrong
<magneticMoment atomType=" 1" moment=" -1.3548983100" spinUpCharge=" 3.2537215250" spinDownCharge=" 4.6086198350"/>With an older Fleur version, these issues did not arise.
Iteration: 1 Distance: 16.0322487705896[zimmer]$ grep moment out.xml_correct
<magneticMoment atomType=" 1" moment=" 1.7577425000" spinUpCharge=" 4.8507903337" spinDownCharge=" 3.0930478337"/>