From 943b9943451a30e2f04d209324a602ca8c9a9ebf Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Tue, 25 Aug 2020 08:22:45 -0400 Subject: [PATCH] fix for bug in wannier90 converter * the Fermi level given in the inp file was ignored * added a new line reporting which energy is subtracted from mu --- python/triqs_dft_tools/converters/wannier90.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/python/triqs_dft_tools/converters/wannier90.py b/python/triqs_dft_tools/converters/wannier90.py index 167114aa..e0d297ee 100644 --- a/python/triqs_dft_tools/converters/wannier90.py +++ b/python/triqs_dft_tools/converters/wannier90.py @@ -143,7 +143,7 @@ class Wannier90Converter(ConverterTools): corr_shells = [{name: int(val) for name, val in zip( corr_shell_entries, R)} for icrsh in range(n_corr_shells)] try: - self.fermi_energy = R.next() + self.fermi_energy = float(next(R)) except: self.fermi_energy = 0. except StopIteration: # a more explicit error if the file is corrupted. @@ -183,6 +183,7 @@ class Wannier90Converter(ConverterTools): shells_map = [inequiv_to_corr[corr_to_inequiv[ish]] for ish in range(n_corr_shells)] mpi.report("Mapping: " + format(shells_map)) + mpi.report("Subtracting %f eV from the Fermi level." % self.fermi_energy) # build the k-point mesh, if its size was given on input (kmesh_mode >= 0), # otherwise it is built according to the data in the hr file (see