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YouTubePhys Whiz
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 ...
32.7K viewsMay 13, 2019
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