DFTmagnetism

Hey Logan , Many thanks for your response. This is the kpdos.in file: &projwfc outdir='./bak' prefix='MnCP3' DeltaE=0.05 kresolveddos=.true. filproj='feproj.k' !savesigma=.true. / Best regards, Amir

Thank you very much! When I removed the pdos.in file, it worked. Best regards, Amir

Hello, Thank you very much for your response! But there is an error: Cell In[7], line 2 1 import numpy as np ----> 2 pyprocar.unfold( 3 code='vasp', 4 mode='parametric', 5...

Yes. When I add LORBIT=12, I have: File ~/anaconda3/lib/python3.11/site-packages/pyprocar/scripts/scriptUnfold.py:110, in unfold(procar, poscar, outcar, vaspxml, abinit_output, dirname, transformation_matrix, kpoints, elkin, code, mode, unfold_mode, spins, atoms, orbitals, items, projection_mask, unfold_mask, fermi, interpolation_factor,...

Dear Logan Lang, Could you please tell me, could you solve the problem? Best, Amir