DOSCAR
Posted: Mon Dec 15, 2008 2:20 am
I generated lm decomposed DOSCAR for supercell containing carbon atoms using LORBIT = 1, as I am using USPP with RWIGS of 0.65. When I looked at the DOSCAR file I could see 10 columns in side. Carbon contains only S& P orbitals, so I should probably expect 6 columns as per the manual (page 43) with columns: Energy, s (total DOS), P(total DOS) Px, Py and Pz. Please correct me if I am wrong. I don't understand what are the rest 4 columns? BTW, The calculations are NOT spin polarised. Please help me with this.