How to calculate the Partial and Total DOS of Titanium Carbide

We need only the input file

elk.in

! Ground state run with task 0 starting from the atomic densities
! Resumption of ground-state run with task 1 using density in STATE.OUT
! Density of states calculation with task 10
! dosmsum true will produce projected and total densities only

tasks
  0
  10

dosmsum
.true.

avec
  0.5  0.5  0.0
  0.5  0.0  0.5
  0.0  0.5  0.5

scale
  8.1787

sppath
  '/home/algerien/abinitio/elk-3.3.17/species/'

atoms
  2                                 : nspecies
  'Ti.in'                           : spfname
  1                                 : natoms; atposl below
  0.0  0.0  0.0
  'C.in'
  1
  0.5  0.5  0.5

ngridk
  8  8  8

 

Note: Don't forget to ajust the species path according to your case

'/home/algerien1970/abinitio/elk-3.3.17/species/'

 

 

Calculation

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/TiC_PDOS> elk

 

There are 2 ouput files for partial DOS and 1 file for total dos

 PDOS_S01_A0001.OUT  -----> for atom Ti

PDOS_S02_A0001.OUT  -----> for atom  C

TDOS.OUT   --------------------------> Total dos

Since the data sets for densities are represented with blocks separated with blanck  lines it's preferable to use xmgrace tool.

 

The output file PDOS_S01_A0001.OUT  contains 4 blocks configured as follows:

l = 0 (s)

l = 1 (p)

l = 2 (d)

l = 3 (f)

Ref: https://elk-algerien1970.blogspot.com/p/pdosout-explanation.html

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/TiC_PDOS> xmgrace PDOS_S01_A0001.OUT

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/TiC_PDOS> xmgrace PDOS_S02_A0001.OUT

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/TiC_PDOS> xmgrace TDOS.OUT

Total DOS for TiC and partial DOS for Ti and C atoms are represented in the following pictures: