WT version: 2.4.1 (compiled used Intel toolchain)
Hello, I am encountering problems when calculating certain properties with WT (error zheev 23), using the Hamiltonian generated by W90+VASP.
To at least get an idea of what was happening, I also tried to plot the wire band using WireBand_calc, but without success. The generated file contains no data.
EDIT: changing from nk3 --> nk1 worked.
NaN NaN********
NaN NaN********
NaN NaN********
NaN NaN********
NaN NaN********
NaN NaN********
I also tried other means, such as increasing the number of empty bands to improve convergence, K-point mesh, projectors (including orbital d).
Attached are my inputs and outputs (WT and W90):
WT_out.txt
wannier90_hr_dat.txt
wannier90_win.txt
INCAR.txt
wt_in.txt
WT version: 2.4.1 (compiled used Intel toolchain)
Hello, I am encountering problems when calculating certain properties with WT (
error zheev 23), using the Hamiltonian generated by W90+VASP.To at least get an idea of what was happening, I also tried to plot the wire band using
WireBand_calc, but without success. The generated file contains no data.EDIT: changing from nk3 --> nk1 worked.
I also tried other means, such as increasing the number of empty bands to improve convergence, K-point mesh, projectors (including orbital d).
Attached are my inputs and outputs (WT and W90):
WT_out.txt
wannier90_hr_dat.txt
wannier90_win.txt
INCAR.txt
wt_in.txt