ftherrien / vaspgibbs Goto Github PK

First of all, thanks for making this codes available.
Please excuse me but I am trying to learn how to calculate Gibbs Free energy in a reaction. Assuming a reaction for two-dimensional case of TMDCs ,
MoSe2 (solid) + 2Te(gas) ---> MoTe2 (solid)+ 2Se (gas)

I can calculate the energies of terms, e.g., single-layer MoSe2 (solid) and MoTe2 (solid). Perhaps for Te and Se energies of a single atom is a box but all these values are at 0K and does not include Temperature (T) effects.

It is therefore I am wondering how can I use VaspGibbs code to study this reaction?
It would be extremely useful to have some insight.
Thanks,

Hi,
After one iteration in Vasp_gibbs I am facing the following error. Please help me to solve this error.
Error: Intel MKL ERROR: Parameter 5 was incorrect on entry to DSYEV.

Regards,
Subhasmita Ray