I have a doubt that during calculation of DOS and PDOS of any system do we
have to specify the Emax and Emin.
Like in VASAP we don't have to specify the range of Emax and Emin.
If it is required how to fix it?
What are points we have to consider?
Second thing The band structure calculation. We have to do it stepwise like
the first optimization then DOS then PDOS and then band structure
Or After optimization, we can directly calculate the band structure?
*Research Scholar *
*Department of Chemistry *
*BITS PILANI, GOA campus*
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