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: facebook.com/bragitoff/
FB Profile: facebook.com/ducktape07/
FB Page2: facebook.com/physwhizforum/

IG: instagram.com/___physwhiz___/
IG2: instagram.com/ducktape07/

BLOG: bragitoff.com/

FORUM: physwhiz.bragitoff.com/

ANDROID APPS:
CrysX: www.bragitoff.com/crysx/

Others: play.google.com/store/apps/developer?id=Manas+Shar…