Input file
Structure of the input file (input.txt)
The input file can contain blank lines or commented # characters that are ignored. Its structure is keyword oriented. Keywords can be inserted in any order and must be followed by the parameters they specify. The input is key sensitive.
List of keywords:
ALPHA (optional): powers of a polynomial for the fitting of thermal expansion as a function of T
ANH (optional): input for anharmonic calculation (see the tutorial)
CP (optional): powers of a polynomial for the fitting of specific heat (at P constant) as a function of T
DISP (optional): input for phonon dispersion correction (see the tutorial)
END (mandatory): end of keywords list
EXCLUDE (optional): specifies a list of modes to be excluded from the computation of the free energy
EXP (optional): file name of experimental Cp and S data from the literature, for comparison with computed results
FITVOL (optional): fitting of the frequencies in a given V range and use of the fitted values in the calculation of F free energy
FREQ (mandatory): file name of the frequencies data set
FU (mandatory): number of formula units in the primitive cell, and number of atoms in the formula unit
INI (optional): initial parameters for the fit of a volume integrated 3° order Birch-Murnaghan EoS to the F free energy(volume) data
KIEF (optional): input for the modified Kieffer model
LO (optional): file name of the LO-TO splitting data
NZP (optional): zero point energy is not explictly computed (because it is already added to the static contribution)
SET (mandatory): set of volumes/frequencies to be used in the calculation (a list of integers indexing the file specified by the VOLUME keyword)
STATIC (mandatory): file name of static energy curve (volumes and static internal energy of the crystal)
PSTATIC (optional): file name of the static pressures (volumes and static pressures) followed by the value of the static energy at the equilibrium static volume
TEMP (optional): set of temperature for the output of a PVT file to be used with the EoSFit program
VOLUME (mandatory): file name of the volumes corresponding to the frequencies in the FREQ file
Below, an example of input file is shown
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