Quantum ESPRESSO TUTORIAL - DFT calculation on a MOLECULE/ NANOCLUSTER (periodic DFT code)

In this Quantum ESPRESSO tutorial, I show you guys how to run a DFT-SCF calculation or Geometry optimization for an isolated nanocluster or molecule using a periodic DFT code Quantum ESPRESSO. Step 1: Make the unit cell so large, so that the periodic images are separated by enough region of vacuum. Usually 15 Angstroms is enough. Step 2: You only need a single point Gamma calculation, so set the K-points to gamma. Step 3: For geometry optimization you can set the maximum forces to be 0.01 eV/Angstroms usually. Hope you find it useful! Follow me on: FB Page:   / bragitoff   FB Profile:   / ducktape07   FB Page2:   / physwhizforum   IG:   / ___physwhiz___   IG2:   / ducktape07   BLOG: http://bragitoff.com FORUM: http://physwhiz.bragitoff.com ANDROID APPS: CrysX: https://www.bragitoff.com/crysx/ Others: https://play.google.com/store/apps/de...