MPtag. You require to write
YAML = .TRUE.to your input file to have frophorun.yaml. To execute this, the library of ``cThermalProperty.so'' is necessary and is built by makeTools.sh if you have ruby development environment. The product of frequency and coefficient which is given by
--unitoption has to have the unit cm. In the yaml2property.rb,
yaml2property.rb [options] [frophorun.yaml]
--imaginaryCheck imaginary values and output the imaginary frequencies, negative eigenvalues, and the q-vectors corresponding to the imaginary frequencies. If this option is set, thermal properties are not calculated and
--maxt[=max T]Maximum temperature
--mint[=min T]Minimum temperature.
--mol[=mol unit]Number of atoms in formula unit. For example,
mol=5for FeO. The default setting is
--stderrOutput is done to standard error (stderr), too.
--step[=delta T]Temperature step to calculate
--unit[=factor]Factor for converting frequencies in the units ``cm''. Default value has been set to the value for VASP unit system, i.e., VASP users need not to set this option.