yaml2property.rb reads frophorun.yaml and print gnuplot style thermal properties to standard output (STDOUT). Free energy, entropy and heat capacity are output. Before this analyzation, the frequencies on the equally spaced mesh are calculated by MP tag. 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 --unit option has to have the unit cm$ ^{-1}$. In the yaml2property.rb,
	yaml2property.rb [options] [frophorun.yaml]
Check imaginary values and output the imaginary frequencies, negative eigenvalues, and the q-vectors corresponding to the imaginary frequencies. If this option is set, thermal properties are not calculated and yaml2property.rb eixts.
--maxt[=max T]
Maximum temperature
--mint[=min T]
Minimum temperature.
--mol[=mol unit]
Number of atoms in formula unit. For example, mol=2 for MgO, mol=5 for Fe$ _2$O$ _3$. The default setting is mol=1.
Output is done to standard error (stderr), too.
--step[=delta T]
Temperature step to calculate
Factor for converting frequencies in the units ``cm$ ^{-1}$''. Default value has been set to the value for VASP unit system, i.e., VASP users need not to set this option.

togo 2009-02-12
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