7 votes

Copper FCC structure using ASE (Atomic Simulation Environment) library in python

First, I want to show a general way of checking the minimum bond length of a structure in ASE. Using your structure as an example, you can get the distance matrix in ASE by ...
Shaun Han's user avatar
  • 1,855
1 vote

Copper FCC structure using ASE (Atomic Simulation Environment) library in python

Since you perform DFT calculations under periodic boundary condition(PBC), you should check your structure carefully. The first two atoms (0, 0, 0) and ...
mjhong's user avatar
  • 71

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