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General system descriptors

SystemLabel
(string): A single word (max. 20 characters without blanks) containing a nickname of the system. This name is also the generic name of all SIESTA input files (see input files section, 3.2).

iv
(integer): Controls verbosity for debugging; default 0 (low); set to 1 or 2 for higher verbosity.

input_directory
(string): The name of the directory where FAST reads all SIESTA files. Set to '.' to use the working directory.

Default: input

output_filename
(string): Generic name (less than 120 characters) for all output files. For example 'calculation_case1/case1'. N.B. The directory should be created before runing FAST, otherwise the code crashes with error (under the Intel compiler) forrtl: No such file or directory.

Default: output/str_SystemLabel where str_SystemLabel is the string set in the SystemLabel keyword.

Default: 1

io_units
(string): Units of frequency for the spectra. Input of frequency limits will be interpreted according to this option. Output of absorption spectra depends on this option.

Allowed values : Rydberg, cm-1, Angstrom, Hartree, nm, eV.

Default: Rydberg


next up previous contents index
Next: Input files Up: Detailed description of program Previous: Detailed description of program   Contents   Index
Olivier Coulaud 2013-11-09