TENSOR_OUTPUT

TENSOR_OUTPUT defines whether Tensor output is required for non-bulk layers (starting from the top) in the refcalc. Layers are defined by the LAYER_CUTS parameter.

Default: 1 for all layers

Allowed values: 0, 1, T, F, True, False

Syntax: 1 = TRUE, 0 = FALSE

TENSOR_OUTPUT = 1 1 0 0 1

OR (same result):

TENSOR_OUTPUT = 2*1 2*0 1

OR:

TENSOR_OUTPUT = False   ! disables tensor output for all layers

Give a space-separated list of values (0 or 1), or specify to repeat values several times using times*value. Layers are numbered from top to bottom, so the first value given in TENSOR_OUTPUT will be assigned to the top layer, the second value to the first subsurface layer, and so on.

If only one value is specified, this value will be applied to all layers; so, TENSOR_OUTPUT = True explicitly turns tensor output on, and TENSOR_OUTPUT = False disables output for all layers.

Notes:

  • Only those layers for which tensors are output will be accessible for the structural optimization!

  • Setting this parameter to 0 for some layers will speed up the calculation

  • This parameter can generally be left undefined, unless: (1) you want to run the very final reference calculation, and have no intention of optimizing any longer; (2) you want to create a thick ‘pseudobulk’ whose geometry will not be optimized

  • Notice that defining this parameter requires you to know already how many layers you are going to split your slab into. Therefore, it’s a good idea to check layer numbering in the POSCAR file after initialization to make sure you are addressing the correct layers.