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romerogroup / pyprocar

A Python library for electronic structure pre/post-processing
GNU General Public License v3.0
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DOS plot error for unfinished DFT calculation #86

Closed artoland closed 1 year ago

artoland commented 1 year ago

Hi I am trying to check how the DOS plot looks for a DFT calculation I did that was ended early due to a walltime issue on the supercomputer I have access to. At first I got an issue due to unclosed tags in the vasprun.xml file which makes sense, but after manually closing the necessary tags so the file could be parsed, I am getting an error that the self.data variable in vaspxml.py does not contain the key 'dos'.

Looking into this file I see that the lines 662 to 675 in the function parse_vasprun in the file vaspxml.py are all commented out, and on quick inspection this looks to be the only place where 'dos' string gets set as a key within the variable self.data. Are these lines supposed to commented out? Is the 'dos' key being set in another function and I am missing it?

Screen Shot 2022-10-19 at 4 41 17 PM

I have resubmitted the DFT job so it will run to completion, but in the meantime I would like to see the DOS plots to see how the current unconverged results are looking while I wait for the DFT calculation to finish.

Thank you in advance for your help, and for your reference I have added a screenshot of the exact error message I see when I try to call the function dosplot from pyprocar. Please let me know any additional information you require from me.

artoland commented 1 year ago

I realize now that the DOSCAR is not being written from my unfinished DFT calculation, and thus no dos tag is ending up in my vasprun.xml file. Thus I simply have to wait till my resubmitted DFT job is completed