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efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations)

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This commit is contained in:
Malte Schüler 2019-11-29 10:33:13 +01:00
parent ce6ff62af4
commit 4b8a284a98
1 changed files with 11 additions and 2 deletions
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13
python/converters/plovasp/vaspio.py
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@ -88,8 +88,12 @@ 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") print "!!! WARNING !!!: Error reading from Efermi from DOSCAR, trying LOCPROJ"
pass try:
self.plocar.efermi
self.doscar.efermi = self.plocar.efermi
except NameError:
raise Exception("Efermi cannot be read from DOSCAR or LOCPROJ")
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
print "!!! WARNING !!!: Error reading from DOSCAR, taking Efermi from config" print "!!! WARNING !!!: Error reading from DOSCAR, taking Efermi from config"
@ -240,6 +244,11 @@ 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
try:
self.efermi = float(sline[4])
except:
print "!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR"
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)]