error in pyprocar.bandsplot---> QE input file

[Samiul-Islam-Shadhin]

I am trying to plot the bandstructure from quantum espresso output file . I am getting this error: prefix = re.findall("prefix\s=\s'(.*)'", scf_in)[0] list index out of range

a screenshot of the error is attached. can anyoone please help.

Drive link: https://drive.google.com/file/d/1RQRl3yhE2Aiukinoi3ijThWhbGA0wp9o/view?usp=sharing (fermi energy of my calculation was negative value)

[lllangWV]

Hey,

so this error comes from parsing the scf.in file. As you can see it is trying to parse the prefix variable, but it was not successful. To fix this I would just have to change the regex expression to parse.

In your scf.in file can you paste everything under the &CONTROL tag

Logan Lang

[Samiul-Islam-Shadhin]

Hi, at first , thank you very much for your generous reply. but I did not understand your point ” change the regex expression to parse.” Can you be more vivid. I am a noobie actually. I am attaching the scf.in file . can you please look into this issue! scf.txt

[lllangWV]

Hey,

so when I said "change the regex expression to parse.”, that was something more toward what we would have to change in the code. re.findall("prefix\s=\s'(.*)'", scf_in)* This is a package called regex and it is used to parse text given a string pattern. The string pattern ("prefix\s=\s'(.)'") is commonly called a regex expression, and here I am trying to get the string in between the single quotation marks '. So if you use double quotation marks "** this will not find anything.

I looked into the scf.in file. You have the following:

&CONTROL title = 'VSe2', calculation = 'scf', outdir = './out', pseudo_dir = '.', prefix = "VSe2", verbosity = 'high', /

When we parse this file for the prefix variable, so to fix this all you have to change is

prefix = "VSe2", -> prefix = 'VSe2',

[Samiul-Islam-Shadhin]

thank you very much. It helped