Output

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Output

Section Output
Type block
Default none

Specifies what to print. Each output must be in a separate row. Optionally individual output formats and output intervals can be defined for each row or they can be read separately from OutputFormat and OutputInterval variables in the input file. The output files are written at the end of the run into the output directory for the relevant kind of run (e.g. static for CalculationMode = gs). Time-dependent simulations print only per iteration, including always the last. The frequency of output per iteration (available for CalculationMode = gs, unocc, td, and opt_control) is set by OutputInterval and the directory is set by OutputIterDir. For linear-response run modes, the derivatives of many quantities can be printed, as listed in the options below. Indices in the filename are labelled as follows: sp = spin (or spinor component), k = k-point, st = state/band. There is no tag for directions, given as a letter. The perturbation direction is always the last direction for linear-response quantities, and a following +/- indicates the sign of the frequency.

Example (minimal):

%Output
  density
  potential
%

Example (with OutputFormat):

%Output
  density | cube + axis_z
  potential | cube
%

Example (with OutputFormat, incomplete):

%Output
  density | cube + axis_z
  potential
%

Example (tagged):

%Output
  density | "output_format" | cube + axis_z | "output_interval" | 50
  potential | "output_format" | cube | "output_interval" | 20
%

Example (tagged, incomplete):

%Output
  density | "output_format" | cube + axis_z
  potential | "output_interval" | 20
%
Missing information for the incomplete blocks will be parsed form the out-of-block definitions. It is also possible to mix the order of columns in the tagged format. See OutputFormat, and OutputInterval.

Options:


Source information



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