Please look at the attached DOSCAR file. It is from an lm decomposed DoS calculation. First it lists the DoS and integrated DoS between EMAX and EMIN. Next it lists lm decomposed DoS for NEDOS steps between EMAX and EMIN, and after that it lists lm decomposed DoS again 3 times more. Why does it print them 4 times and is there any difference between each entry?
Hitanshu Sachania
Abhijeet Gangan
can I assume that for a 4 atom Au FCC supercell DoS is the same for all 4 atoms? Also, what information does the PROCAR file have?
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Hilal Balout
Hi Hitanshu,
the DOSCAR File contains all DOS (total and Projected ones on each atom orbitals)
in attach I send you a python script that lets you to get the information you want.
run :
$\>> python test.py
N.B: you can also use it for spin calculations.
hope that helps you.
Hilal.
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