Tensors

Tensors generated by the reference calculation are given a a generic name of format ‘T_N’, where N is the number of the atom (same numbering as in POSCAR).

The resulting files contain the tensor quantities \(T^{ref}_{i;l,m;l',m'}\) (see The tensor-LEED approach) and reference amplitudes. These Tensor files are then collected in a directory Tensors_XYZ, where XYZ is the ‘Tensor index’, a running number which is incremented by one every time a reference calculation is executed. Finally, the input files relevant for generating these Tensor files are added to the Tensors_XYZ directory: PARAMETERS, POSCAR, VIBROCC, IVBEAMS and PHASESHIFTS. When the calculation finishes, the directory Tensors_XYZ is packed into a n archive Tensors_XYZ.zip, which is moved into the ‘Tensors’ directory.

In delta-amplitudes calculations, the Tensors with the highest index will be used by default. The TENSOR_INDEX parameter allows specifying that an older set of Tensors should be used instead.