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. In the
yaml2property.rb,
usage
yaml2property.rb [options] [frophorun.yaml]
option--imaginary
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 andyaml2property.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 FeO. The default setting ismol=1
.--stderr
Output 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.
togo 2009-02-12