DOSCAR

Queries about input and output files, running specific calculations, etc.


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TAT
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DOSCAR

#1 Post by TAT » 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.
Last edited by TAT on Mon Dec 15, 2008 2:20 am, edited 1 time in total.
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DOSCAR

#2 Post by admin » Mon Dec 15, 2008 2:22 pm

the d-components are included, but will probably be very small
the 10 columns are E, s, p (3),d (5)
Last edited by admin on Mon Dec 15, 2008 2:22 pm, edited 1 time in total.
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