Error for complicated material

[DFTmagnetism]

Dear Sir/Madam,

I found an error. "File ~/anaconda3/lib/python3.11/site-packages/pyprocar/io/qe.py:196, in QEParser._parse_pdos(self, pdos_in_filename, dirname) 193 with open(pdos_in_filename, "r") as f: 194 pdos_in = f.read() --> 196 self.pdos_prefix = re.findall("filpdos\s*=\s*'(.)'", pdos_in)[0] 197 self.proj_prefix = re.findall("filproj\s=\s*'(.*)'", pdos_in)[0] 199 # Parsing total density of states

IndexError: list index out of range "

I used: atoms=[0] orbitals=[0] spins=[0,1]

pyprocar.bandsplot( code='qe', mode='scatter', atoms=atoms,

            orbitals=orbitals,
            spins=spins,
            fermi_color='red',  # Fermi line color
            fermi_linestyle='--',  # Fermi line linestyle
            #fermi_linewidth=2.0,  # Fermi line linewidth
            #linewidth=0.5,
            dirname="./")

For Fe, as example that you provided, it is working pretty well. I have 40 atoms in scf.in file. Could you please tell me how can I solve this error?

Best regards, Amir

[lllangWV]

Hey Amir,

so the error comes from parsing the 'filpdos' variable from the kpdos.in file. Can you show me your kpdos.in file?

Logan Lang

[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

[lllangWV]

In the error report, it is trying to parse the density of state information, even though this is a band structure calculation. This will happen if there is a file 'pdos.in' in your calculation directory. What are all your files in your bands calculation directory?

[DFTmagnetism]

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

Best regards, Amir