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QuantumLab-ZY / HamGNN

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
GNU General Public License v3.0
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the setting exampleK_path #13

Open flamingoXu opened 7 months ago

flamingoXu commented 7 months ago

there is only some simple information about the parameter K_path, auto: Automatically determine the k-point path; null: random k-point path; list: list of k-point paths provided by the user. does 'auto' means get a K_path with the same procedure just like vaspkit? and how should write the kpath as list? [Γ, X, M,Γ] or using the the exact coordinates of the Brillouin zone? thank yuo

QuantumLab-ZY commented 7 months ago

K_path is used to specify the method for generating k-points at each step during the energy band training. When K_path is set to 'auto', it will automatically generate the k points along highly symmetric K-paths according to the crystal symmetry. K_path can also be a list, for instance [[0.,0.,-0.5],[0.,0.,0.0],[0.,0.,0.5]], indicating the k-points generated along the path formed by these points. When K_path is null, it generates num_k random k-points. I strongly recommend using 'null' for simplicity, as this method is straightforward and rarely causes errors.

flamingoXu commented 7 months ago

thanks for your answer