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5 votes

Is it possible to do a vc-relax calculation using GPAW?

This is more of an ASE question, given that a python script using ASE is employed to set up and run the GPAW calculation. GPAW only is used to compute energies/forces/stresses for a given structure, ...
Kristof Bal's user avatar
  • 1,371
2 votes

ASE GPAW variable cell relaxation

After some fiddling around (with the inputs from @kristof bal) I understood that the filters dont quite work with the finite difference mode of GPAW. It works perfectly with the PAW mode (given by ...
2 votes

How to Create a 2D Structure of Boron (Brophene) using ASE?

You could define the formula for a graphene-like structure. For example,'B2', a=2.46, thickness=0.0, size=(1, 1, 1), vacuum=None)
Changsu's user avatar
  • 21
2 votes

How to Create a 2D Structure of Boron (Brophene) using ASE?

As you said, borophene has the same structure as graphene. Then you can first build a graphene structure in ASE, then change every atom to boron, and scale the lattice parameters to be that of a ...
Shaun Han's user avatar
  • 1,930
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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