A fast and precise DFT wavelet code

Category:Input files

A fast and precise DFT wavelet code
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The following information corresponds to an earlier version of BigDFT, from before the change to the yaml input format. In the meantime, bigdft-tool can be used to convert from the old input file format to the yaml format. An up to date list of input variables and default values may also be found in BIGDFT_ROOT/bigdft/src/input_variables_definition.yaml

List of pages describing the file formats used as input for BigDFT. BigDFT uses text files to specify its input parameters. Only the atomic position file is mandatory. All others specify calculation parameters and are optional. Here is the list of possible input files:

Used by bigdft

Used by frequencies

Used by BigDFT2Wannier

Used by abscalc

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