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band-unfolding / banduppy

Python version ofthe BandUP code
GNU General Public License v3.0
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error in running banduppy #2

Closed mohammedalgeria closed 3 years ago

mohammedalgeria commented 3 years ago

Hello i have been trying to run banduppy uptonow i m getting the eerror: error while unpickling unfold '[Errno 2] No such file or directory: 'unfold.pickle'', unfolding it unpickling bandstructure

followed by several lines concerning the unfinding of kpoints any help is welcome

stepan-tsirkin commented 3 years ago

Dear @mohammedalgeria , please show the full output of your run, and the full script that you are running.

mohammedalgeria commented 3 years ago

i m putting three files in google drive : it is public now

https://drive.google.com/file/d/16-ozlSX3F5wYfi6x4XlXtxkTA6d0pv9a/view?usp=sharing

stepan-tsirkin commented 3 years ago

dear @mohammedalgeria , could you make the link publically accessible to anyone

mohammedalgeria commented 3 years ago

https://drive.google.com/file/d/16-ozlSX3F5wYfi6x4XlXtxkTA6d0pv9a/view?usp=sharing

stepan-tsirkin commented 3 years ago

dear @mohammedalgeria , in the files you provided there is no output of banduppy, only output of quantum espresso. There is a problem in diagonalization, but it is not related to banduppy, please study the documentation of QE, or the corresponding forums.

The example script is written using raising and handling Exceptions, i.e. when something cannot be read - it will be calculated. So such an exception is not really an error, just information that data from previous runs were not read , which makes sence if you are running for the firsta time, or did not succeed in the previous runs.

Regards, Stepan.

mohammedalgeria commented 3 years ago

thanks