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E-Fermi is read from DOSCAR not from LOCPROJ

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This commit is contained in:
Malte Schüler 2019-11-25 07:52:40 +01:00
parent 6b11183f4d
commit 4fdf238472
2 changed files with 2 additions and 4 deletions
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2
python/converters/plovasp/elstruct.py
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@ -105,7 +105,7 @@ class ElectronicStructure:
print "eigvals from LOCPROJ" print "eigvals from LOCPROJ"
self.eigvals = vasp_data.plocar.eigs self.eigvals = vasp_data.plocar.eigs
self.ferw = vasp_data.plocar.ferw.transpose((2, 0, 1)) self.ferw = vasp_data.plocar.ferw.transpose((2, 0, 1))
self.efermi = vasp_data.plocar.efermi self.efermi = vasp_data.doscar.efermi
# For later use it is more convenient to use a different order of indices # For later use it is more convenient to use a different order of indices
# [see ProjectorGroup.orthogonalization()] # [see ProjectorGroup.orthogonalization()]

4
python/converters/plovasp/vaspio.py
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@ -88,7 +88,7 @@ class VaspData:
self.doscar.from_file(vasp_dir) self.doscar.from_file(vasp_dir)
except (IOError, StopIteration): except (IOError, StopIteration):
if efermi_required: if efermi_required:
# raise Exception("Efermi cannot be read from DOSCAR") raise Exception("Efermi cannot be read from DOSCAR")
pass pass
else: else:
# TODO: This a hack. Find out a way to determine ncdij without DOSCAR # TODO: This a hack. Find out a way to determine ncdij without DOSCAR
@ -240,8 +240,6 @@ class Plocar:
self.nspin = 1 if self.ncdij == 1 else 2 self.nspin = 1 if self.ncdij == 1 else 2
self.nspin_band = 2 if self.ncdij == 2 else 1 self.nspin_band = 2 if self.ncdij == 2 else 1
self.efermi = float(sline[4])
plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128) plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128)
proj_params = [{} for i in xrange(nproj)] proj_params = [{} for i in xrange(nproj)]