CO partial DOS

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Task

Calculation of the DOS of a CO molecule (using p4vasp)

Input

POSCAR

CO molecule in a box
 1.0          ! universal scaling parameters
 8.0 0.0 0.0  ! lattice vector  a(1)
 0.0 8.0 0.0  ! lattice vector  a(2)
 0.0 0.0 8.0  ! lattice vector  a(3)
1 1           ! number of atoms for each species
sel           ! selective degrees of freedom are changed
cart          ! positions in cartesian coordinates
 0 0 0       F F T  ! first atom
 0 0 1.143   F F T  ! second atom

INCAR

SYSTEM = CO molecule in a box
ISMEAR = 0   ! Gaussian smearing
LORBIT = 11

KPOINTS

Gamma-point only
 0
Monkhorst Pack
 1 1 1
 0 0 0

Calculation

• The PROCAR file gives valuable information of the character of the one electron states:

LORBIT=10	DOSCAR and l decomposed PROCAR file
LORBIT=11	DOSCAR and lm decomposed PROCAR file

• We'll use LORBIT=11 and see if we can distinguish $p_{x}$ and $p_{z}$ states.

PROCAR

band   3 # energy  -11.46540832 # occ.  2.00000000
  
ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
  1  0.000  0.510  0.000  0.036  0.000  0.000  0.000  0.000  0.000  0.546
  2  0.000  0.146  0.000  0.010  0.000  0.000  0.000  0.000  0.000  0.157
tot  0.000  0.656  0.000  0.047  0.000  0.000  0.000  0.000  0.000  0.703
  
band   4 # energy  -11.46540832 # occ.  2.00000000
  
ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
  1  0.000  0.036  0.000  0.510  0.000  0.000  0.000  0.000  0.000  0.546
  2  0.000  0.010  0.000  0.146  0.000  0.000  0.000  0.000  0.000  0.157
tot  0.000  0.047  0.000  0.656  0.000  0.000  0.000  0.000  0.000  0.703

band   5 # energy   -8.76483386 # occ.  2.00000000
 
ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
  1  0.001  0.000  0.135  0.000  0.000  0.000  0.000  0.000  0.000  0.136
  2  0.172  0.000  0.261  0.000  0.000  0.000  0.000  0.000  0.000  0.433
tot  0.173  0.000  0.396  0.000  0.000  0.000  0.000  0.000  0.000  0.569

• To plot the DOS start p4vasp:

Download

COstates.tgz