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XYZCoordinates

Section System::Coordinates
Type string

If PDBCoordinates is not present, the program reads the atomic coordinates from the XYZ file specified by the variable XYZCoordinates – in case this variable is present. The XYZ format is very simple: The first line of the file has an integer indicating the number of atoms. The second can contain comments that are simply ignored by Octopus. Then there follows one line per atom, containing the chemical species and the Cartesian coordinates of the atom.

WARNING: By default the coordinates are treated in the units specified by Units and/or UnitsInput, which means Octopus might expect xyz files to be in atomic units. If you want the XYZ file to be read in Angstrom, as most codes do, you can set the variable UnitsXYZFiles to angstrom.

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