CO partial DOS

From VASP Wiki
Revision as of 09:25, 28 April 2017 by Karsai (talk | contribs)

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 and 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

(picture missing here)

Download

COstates.tgz


To the list of examples or to the main page