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Questions related from Martin Baeker
I am confused by the units used in the DOSCAR. When I perform a simple simulation of, e.g., Ru with hcp structure and 2 atoms in the unit cell, I get a Fermi energy of 12.00756235 in line 5 of...
21 March 2022 4,843 2 View
This is probably a very basic question, but I am somewhat confused: When calculating the DOS of a metal like Ni or Pd, I get the band structure in the DOSCAR together with a value of the Fermi...
14 July 2020 1,465 10 View
I am attempting to understand the state-projected DOS written to the DOSCAR (e.g., when using LORBIT=11) and the total charge from the OUTCAR. I am looking at Ru (hcp structure, 2 atoms in unit...
21 October 2019 6,659 4 View