Issue when calculating 'total_current' with relativistic correction
Hello everyone,
I have encountered the following issue. When I try to calculate the total_current in a non-collinear td-run, I receive this error:
**************************** FATAL ERROR *****************************
*** Fatal Error (description follows)
*--------------------------------------------------------------------
* From node = 0
*--------------------------------------------------------------------
* Node 0:
* Assertion "this%apply_projector_matrices"
* failed in line 1552 of file "hamiltonian/hamiltonian_elec_base_inc.F90".
**********************************************************************
This only occurs if I add total_current, so it must be the cause for this. This is my input:
CalculationMode = td
UnitsOutput = eV_Angstrom
XYZCoordinates = 'adjusted.xyz'
BoxShape = sphere
Radius = 7.0*angstrom
Spacing = 0.2*angstrom
MaximumIter=1000
ConvRelDens=1e-7
EigensolverTolerance =1e-8
SpinComponents = non_collinear
RelativisticCorrection = spin_orbit
ExperimentalFeatures = yes
XCFunctional = lda_x_rel
PseudopotentialSet = pseudodojo_lda
MoveIons = yes
FromScratch = yes
%RestartOptions
restart_gs | "/path/to/folder"
%
Tf = 3 * femtosecond
dt = 0.001 * femtosecond
TDPropagator = crank_nicolson
TDMaxSteps = Tf/dt
TDTimeStep = dt
%TDExternalFields
vector_potential | 1 | 0 | 0 | 0.0 | "dirac_function1"
vector_potential | 0 | 1 | 0 | 0.0 | "dirac_function2"
%
%TDFunctions
"dirac_function1" | tdf_from_file | "dirac_rpol_3fs_xcomp"
"dirac_function2" | tdf_from_file | "dirac_rpol_3fs_ycomp"
%
%TDOutput
laser
multipoles
spin
angular
local_mag_moments
total_current
%
This error does not occur when I disable RelativisticCorrection during the gs run. Is there any possibility to calculate it with SOC?
And furthermore, the file total_current contains I, In and I-sp1 to I-sp4, each with three coordinates. Could somebody help me to understand what each current component stands for?
Many thanks in advance, Ulrich
Edited by ulipoto