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partial occupancies error #22
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Hello, I'm a little stumped as to why you are getting that error with the example provided in the repo as the example OUTCARs do not have partial occupancy. I'm assuming that you are also reading in the example data I have provided rather than providing your own? I've just tried to replicate your error but am unable to. Please could you - a) tell me how you downloaded effmass (straight from github? or via pip?)
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Hello, |
Hi, Ok that makes more sense. If there is a small band gap then it is possible there are partial occupancies and the code is correct to flag this up.
As you have mentioned that you are not well versed in Python, I'll just highlight that in this example |
Hello @rightsuman can I close this issue? Has it been resolved? |
Ok I'm closing this issue, feel free to re-open if problem not resolved |
Hi Lucy,
I am currently using your code effmass for my research and have faced an error which I haven't been able to solve. I am not very versed with using python so pardon me for stupid questions.
So actually the error comes as "You have partial occupancy numbers in Data.occupancy ....... You should check that the attributes Data.VBM, Data.CBM and Data.fermi_energy are correct, and if not, set them manually"
I am using your jupyter notebook example. I can't really figure out where or how I can set them manually.
It would be great if you could give me any suggestion regarding this
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