j["x"] = e[1][0]
j["label"] = e[1][1]
dict["header"]["x_ticks"].append(j)
dict["bands"] = []
for ik in range(ks.num_kpoints()):
bnd_k = {}
bnd_k["kpoint"] = [0.0, 0.0, 0.0]
for x in range(3):
bnd_k["kpoint"][x] = ks(ik).vk()(x)
if ik == 32:
print(bnd_k["kpoint"][x])
bnd_e = []
for ispn in range(ctx.num_spin_dims()):
for j in range(ctx.num_bands()):
bnd_e.append(ks(ik).band_energy(j, ispn))
bnd_k["values"] = bnd_e
dict["bands"].append(bnd_k)
dict2 = dict
#plotter(dict) #if I only want to plot
plotter(dict, dict2, True)
#plotter(dict2)
dft = None
ctx = None
param_pp["parameters"]["electronic_structure_method"] = "pseudopotential"
param_pp["iterative_solver"] = {
"energy_tolerance": 1e-2,
"residual_tolerance": 1e-6,
"num_steps": 20,
"subspace_size": 4,
"type": "davidson",
"converge_by_energy": 1
}
param_pp["unit_cell"]["atom_files"] = {
"Cu": "Cu.pz-dn-rrkjus_psl.0.2.UPF.json"
}
param_fp = copy.deepcopy(baseparameters)
param_fp["parameters"]["electronic_structure_method"] = "full_potential_lapwlo"
param_fp["unit_cell"]["atom_files"] = {
"Cu": "Cu.json",
}
ctx, ks, x_ticks, x_axis = calculate_bands(param_pp)
ctx2, ks2, x_ticks2, x_axis2 = calculate_bands(param_fp)
dict1 = make_dict(ctx, ks, x_ticks, x_axis)
dict2 = make_dict(ctx2, ks2, x_ticks2, x_axis2)
plotter(dict1, "pseudopotential", dict2, "full_potential", True)
#plotter(dict2, "full_potential")
dft = None
ctx = None
ctx2 = None