In this paper "Lattice distortion induced internal electric field in TiO2 photoelectrode for efficient charge separation and transfer", the authors calculated the polarization of anatase TiO2 induced by Li-doping using VASP. In the paper, the calculated polarization is presented in FIG. 2g Why t...

I have been recently trying to optimize a particularly large system Mo2C in QE using the pw.x executable and encountering the following MPI errors: [compute-0-0:285011] *** An error occurred in MPI_Comm_free [compute-0-0:285011] *** reported by process [140734245568513,140642999074824] [compute-0...

I submitted 2 jobs for the first time in a HPC to test it. it's a very light scf calculation that takes almost 5 minutes or less in my desktop. But it's been almost 1 hour that I submitted the job in the HPC with a slurm using the command sbatch script.sl and I still didn't see an output from my...

I am performing the HSE06 band structure calculation after starting from pbe scf WAVECAR. The input file looks like this SYSTEM = Perovskite # Electronic minimization ...

In my previous question Optimal Gaussian basis set for hydrogen atom in magnetic field (Part 1), I asked about how the authors of the article (https://drive.google.com/file/d/1q74hAn0UAdNd8DtPkoCsdYPkr61-xhr2/view?usp=sharing) find the parameters ($\alpha_i$ and $\beta_j$) for the Gaussian basis ...