In the step 3, realspace charge/spin current density is calculated optionally. The relevant keyword for the calculation is as follows:
NEGF.tran.CurrentDensity on # default on
NEGF.tran.CurrentDensity
If NEGF.tran.CurrentDensity
is set to on
,
the realspace current density is calculated.
In the calculation of the current density, openmx
makes the following standard output:
Start Calculation of the currentdensity Spin #0 Sum of current in real space [a.u.] Left(ideal) : 9.10585e06 Right(ideal): 9.10583e06 Left(truncated ): 8.66971e06 Right(truncated): 8.69926e06 Spin #1 Sum of current in real space [a.u.] Left(ideal) : 4.54540e08 Right(ideal): 4.54544e08 Left(truncated ): 4.19469e08 Right(truncated): 4.27460e08 Output: Currentdensity Chargecurrent density along aaxis: ./negf8zgnr0.3.curden1.cube Spincurrent density along aaxis: ./negf8zgnr0.3.scurden1.cube Chargecurrent density: ./negf8zgnr0.3.curden.xsf Spincurrent density: ./negf8zgnr0.3.scurden.xsf Voronoi Chargecurrent density: ./negf8zgnr0.3.curden_atom.xsf Voronoi Spincurrent density: ./negf8zgnr0.3.scurden_atom.xsf
In this case, 6 files:
negf8zgnr0.3.curden.xsf
, negf8zgnr0.3.scurden.xsf
,
negf8zgnr0.3.curden1.cube
, negf8zgnr0.3.scurden1.cube
,
negf8zgnr0.3.curden_atom.xsf
, negf8zgnr0.3.scurden_atom.xsf
,
are generated.
These files contain the following quantities:
.curden.xsf
, System.Name.scurden.xsf
These files contain the charge and the spin current densities, respectively, on the real space grid. They can be visualized using 'DisplayForces' in XCrySDen.
.curden1.cube
, System.Name.scurden1.cube
These files contain the acomponent of the charge and the spin current densities, respectively, on real space grid. They can be visualized using VESTA, XCrySDen, and so on.
.curden_atom.xsf
, System.Name.scurden_atom.xsf
These files contain the charge and the spin current density respectively averaged in Voronoi polyhedra of each atom. They can be visualized using 'DisplayForces' in XCrySDen.
NEGF.OffDiagonalCurrent on # default offin an input file for the calculation with the noncollinear magnetism, the following files are outputted.
.odcurden_r.xsf
, System.Name.odcurden_i.xsf
.odcurden1_r.cube
, System.Name.odcurden1_i.cube
.odcurden_atom_r.xsf
, System.Name.odcurden_atom_i.xsf
