search

ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
135 stars 54 forks source link

No units specified for dielectic tensor #3

Closed jochym closed 7 years ago

jochym commented 7 years ago

The $\epsilon_\infty$ value should be dimensionless but when given as output from VASP the results are different then in other programs (e.g. phonopy). By experimentation and comparison I have found that the conversion factor seems to be close to 1/50 (51.422090?) for the VASP data. For this value the results match other programs and experiment. OTOH this is supposed to be dimensionless quantity (??) so no conversion should be necessary. In phonopy every program (VASP, abinit, siesta etc) have different conversion factor. I think this needs to be explained in the docs.

jochym commented 7 years ago

Me bad! ;) It turned out that I made a mistake in unit conversions for the axis (unit cell) when I created the input files. So no conversion is necessary and alamode works fine with data directly from VASP. Sorry for the trouble!