LCAO Nan
The input file below gives NaNs for the LCAO when ran using 4 MPI tasks, whereas with 2 tasks the code runs fine.
CalculationMode = gs
FromScratch = yes
ExperimentalFeatures = yes
Radius = 8
Spacing = 0.3
%Species
"Cr" | species_pseudo | set | hgh_lda
%
ExtraStates = 20
Eigensolver = rmmdiis
LCAOStart = lcao_states
Mixing = 0.1
dd = 3.7
%Coordinates
"Cr" | 0.0 | dd/sqrt(3) | 0.0
"Cr" | dd/2 | -dd*sqrt(3)/2 | 0.0
"Cr" |-dd/2 | -dd*sqrt(3)/2 | 0.0
%
SpinComponents = spinors
RelativisticCorrection=spin_orbit
GuessMagnetDensity=user_defined
%AtomsMagnetDirection
0.0 | 0.0 | 6.0
0.0 | 0.0 | 6.0
0.0 | 0.0 | 6.0
%