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[fix] w90 conv more generous matching to find fermi
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@ -859,7 +859,7 @@ def read_misc_input(w90_seed, n_spin_blocks, n_k):
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for line in out_data:
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if 'number of Kohn-Sham states' in line:
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n_ks = int(line.split()[-1])
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elif 'Fermi energy' in line:
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elif 'the Fermi energy is' in line:
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fermi_energy = float(line.split()[-2])
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elif 'reciprocal axes' in line:
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reading_kpt_basis = True
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@ -675,7 +675,7 @@ class SumkDFT(object):
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if isinstance(self.mesh, MeshReFreq):
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if self.min_band_energy is None or self.max_band_energy is None:
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self.calculate_min_max_band_energies()
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mesh = np.array([i for i in self.mesh.values()])
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mesh = np.linspace(self.mesh.w_min, self.mesh.w_max, len(self.mesh))
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if mesh[0] > (self.min_band_energy - self.chemical_potential) or mesh[-1] < (self.max_band_energy - self.chemical_potential):
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warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(mesh[0], mesh[-1], self.min_band_energy, self.max_band_energy))
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