When we browse literature on first-principle study, we see they usually report the methodology, used program with the version number and the results. In some cases, people share their input files, intermediate data files, workflow and even custom scripts (for example, see Giulia Galli's research ...

I'm trying to use the package ase.phonons to calculate the dispersion relation bands and the DOS, I followed the example of the documentation for Al and went well for the diamond case, but for some reason I can't find a way to implement graphene using ase.bulid.bulk to get a graphene structure su...

Hello transiesta users. I am trying to calculate the I-V curves of 2D blue phosphorene(electrodes are made of the same material the semiconductor 2D blue phosphorene ) by using transiesta code. First I was facing the problem of convergence by increasing the bias more than 0V,to fix this problem I...