Errors_summary.csv, Errors.zip, and Errors.pdf

The files Errors_summary.csv, Errors.zip, and Errors.pdf contains the results of the Error calculation. Only one independent parameter is varied at a time, and the resulting \(R\) factors are collected. If multiple atoms are linked (e.g., by symmetry), they will be varied together, and the entire group will be listed in labels. Note that for geometrical variations, the actual direction of the displacements may not be the same for the entire group.

Errors_summary.csv

Errors_summary.csv contains a summary of the error calculation results. Every line lists one independently varied parameter with corresponding information. The information given for each parameter is:

  • atom numbers (as in POSCAR),

  • displacement mode (geo, vib, occ)

  • displacement direction,

  • minimum \(R\) factor of the error curve,

  • standard error of the \(R\) factor (labeled var(R). See Error calculation; only applicable for Pendry’s \(R\) factor),

  • parameter value at minimum \(R\) factor (labeled p_min),

  • statistical error estimates for the parameter fit (labeled -Δp and +Δp. Only for Pendry’s \(R\) factor and only if the error curve reaches R_min + var(R) in the displacement range considered. See also Error calculation.).

For geometrical displacements the column Direction lists the direction requested in DISPLACEMENTS.

The contents of Errors_summary.csv may look something like this:

Atoms, Mode, Direction,  R_min, var(R),  p_min,    -Δp,    +Δp
    1,  geo,         z, 0.0870, 0.0187, 0.0000, 0.0110, 0.0064
    2,  geo,         z, 0.0870, 0.0187, 0.0000, 0.0090, 0.0083
    1,  vib,       N/A, 0.0870, 0.0187, 0.0000,    N/A, 0.0161
    1,  occ,       N/A, 0.0883, 0.0190, 0.9500,    N/A,    N/A

Errors.zip

Results for each individual parameter varied during the error calculation are collected and stored in the ZIP archive Errors.zip. Files are named Errors_{mode}_atoms#{ids}.csv, where {mode} is one of geo, vib, or occ and {ids} is the atom numbers (as in POSCAR). For geometrical displacements and vibrational amplitude changes, each file has two columns: the first column lists the displacement and the right column the corresponding \(R\) factor. For occupational errors, additional columns list the occupations by chemical element. Geometrical displacements and vibrational amplitude changes are given in units of Å, occupations in %.

Errors.pdf

The same data contained in Errors_summary.csv and Errors.zip is plotted in the Errors.pdf file (all placed in OUT). Parameter are split by geometry, vibrational amplitudes and site occupation. However, all parameters of the same type (e.g., all geometrical displacements) are grouped together in the Errors.pdf file, so if you calculate very different displacements in the same error calculation, these would nevertheless be plotted together.

For each parameter type, the Errors.pdf file contains one plot in which the results for all parameters of that type are shown together, as well as separate single plots for each parameter.