UT theoretical chemistry code forum

I have finished the NEB calculation, but it seems all the energy I got is Internal energy instead of Gibbs free energy, so do I need to do Gibbs free energy modification? Is there any standard procedure for it?

I am trying to compare the band structure of a slab and the bulk phase, just like the example on the VASP wiki( https://www.vasp.at/wiki/index.php/Ni_100_surface_bandstructure). In the example of VASP, it calculates the band structure of the slab of Ni metal. A slab is basically a crystal that has a...

When initializing the charge density in VASP, I set the parameters as follows: ----------------------------------------------------------------------------------------------------- Startparameter for this run: ISTART =0 #job :0-new 1-continue 2-samecut charge:0-initial ICHARG =2 #charge:0-initial or...

I am trying to build my workflow of using DFT to predict properties of some materials, but I am not sure if I do it all right, so I think there might be some benchmark test cases for the DFT program, but it seems there are only some test cases for testing if the installation is right. I am not looki...