Quantum ESPRESSO TUTORIAL - DFT calculation on a MOLECULE/ NANOCLUSTER  (periodic DFT code)
Channel: Phys Whiz
Date: 2019-05-13

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!

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