I have been trying to do geometrical optimization for ZnSe Quantum Dots using Quantum ESPRESSO. The convergence is very slow, so slow that even after 200 iterations I could not get convergence. I tried reducing mixing_beta to 0.3 like it says in the manual for QE(things got worse) and then I trie...

I'd like to use a variety of Python tools (e.g., matplotlib and Mayavi) to analyze orbitals plot electron density contours, etc. Most of these expect to work on numpy matrices. My ideal workflow would be something like this: import packageX molecule = packageX.read('file.molden') # specify grid ...