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E-Fermi is read from DOSCAR not from LOCPROJ
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@ -105,7 +105,7 @@ class ElectronicStructure:
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print "eigvals from LOCPROJ"
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self.eigvals = vasp_data.plocar.eigs
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self.ferw = vasp_data.plocar.ferw.transpose((2, 0, 1))
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self.efermi = vasp_data.plocar.efermi
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self.efermi = vasp_data.doscar.efermi
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# For later use it is more convenient to use a different order of indices
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# [see ProjectorGroup.orthogonalization()]
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@ -88,7 +88,7 @@ class VaspData:
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self.doscar.from_file(vasp_dir)
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except (IOError, StopIteration):
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if efermi_required:
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# raise Exception("Efermi cannot be read from DOSCAR")
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raise Exception("Efermi cannot be read from DOSCAR")
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pass
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else:
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# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
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@ -240,8 +240,6 @@ class Plocar:
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self.nspin = 1 if self.ncdij == 1 else 2
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self.nspin_band = 2 if self.ncdij == 2 else 1
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self.efermi = float(sline[4])
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plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128)
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proj_params = [{} for i in xrange(nproj)]
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