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1. Convergence Test: Cutoff Energy
2019-07-24 13:11:40

Convergence test is a way of optimizing a simulation to use limited computational resources efficiently. It is important to find a proper initial input setting for simulation research to decide the accuracy and reliability of the simulation.

2. Convergence Test: K-points
2019-07-24 13:16:02

In the first email that we sent last week, we briefly introduced convergence tests and how to conduct one by using the total energy. This time, we would like to explain how to perform the test by using the number of k-points.

3. How to Calculate Cohesive Energy
2019-07-24 13:20:38

The energy for bonding can be calculated using the difference between a bonded structure and a dissociated one. This energy, which is necessary to separate an atom from the solid, is called cohesive energy.

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