Is there an easy way using command line (LINUX on Mac) or even python to parse data from the EIGENVAL output file of a VASP run?? Here is what I want to do:
1. Find every occurrence of a single band (say band 96) i.e. grep 96 EIGENVAL
a. Using grep 96 just gives all instances of that number ...can i do a search where the first line is a blank space??
2. Print the entire row (including occupancy) for every occurrence of that band
a. To a text file
In essence, I am trying to determine if there are partial occupancies in the first band above the VBM. Is there a straight forward way of doing this without just brute force scrolling through the EIGENVAL?? Thanks!!
Actually figured it out: egrep ‘ 96’ EIGENVAL would get all of the energies for band 96 ...hope this helps someone
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