partial occupancies error

[rightsuman]

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

[lucydot]

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?)
b) tell me at what point you got this error - is it when you try to run the third cell in the jupyter notebook (effmas/paper/notebook.ipynb)?
c) confirm that the effmass/paper/data directory contains all of the relevant files (those that are used in the command that is giving the error).

• Lucy

[rightsuman]

Hello,
So actually you got my context a bit wrong. I was using your example jupyter notebook code for my own calculation of effective mass. This is where I am getting the error and want to know how these parameters can be changed. I have tried for other materials and its working fine where the band gap is a bit larger.
For your informatiion:
a) I downloaded straight from Github and installed thereafter
b) Getting the error on the third line where we import the data leaving out the first few lines for hybrid calculations.
c) I am able to run this on other files, so I think the program is well in place.
Thanks for your reply!

[lucydot]

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.

• First, check to see the attributes data.VBM, data.CBM and data.fermi_energy are what you would expect for your system.

• If not, you should be able to re-assign correct values directly. For example (using the example in the notebook), if you have:

  data = inputs.Data("./data/CdTe/HSE06_SoC/OUTCAR","./data/CdTe/HSE06_SoC/PROCAR", ignore=216)

  you could re-assign with e.g.

  data.VBM = 0.345

As you have mentioned that you are not well versed in Python, I'll just highlight that in this example Data and data are different. Data is the Python class, whilst data is an instance of the Data class that has been created. If you need to adjust the VBM, CBM values you need to re-assign the class instance attributes .

[lucydot]

Hello @rightsuman can I close this issue? Has it been resolved?

[lucydot]

Ok I'm closing this issue, feel free to re-open if problem not resolved