CO partial DOS: Difference between revisions

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(Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lat…')
 
 
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*INCAR
{{Template:At_and_mol - Tutorial}}
SYSTEM = CO molecule in a box
ISMEAR = 0  ! Gaussian smearing
LORBIT = 11


*KPOINTS
== Task ==
Gamma-point only
1        ! one k-point
rec      ! in units of the reciprocal lattice vector
0 0 0 1  ! 3 coordinates and weight


*POSCAR
Calculation of the DOS of a CO molecule (using p4vasp)
CO molecule in a box
 
1.0          ! universal scaling parameters
== Input ==
8.0 0.0 0.0  ! lattice vector  a(1)
 
0.0 8.0 0.0  ! lattice vector  a(2)
=== {{TAG|POSCAR}} ===
0.0 0.0 8.0  ! lattice vector  a(3)
CO molecule in a box
1 1          ! number of atoms for each species
  1.0          ! universal scaling parameters
sel          ! selective degrees of freedom are changed
  8.0 0.0 0.0  ! lattice vector  a(1)
cart          ! positions in cartesian coordinates
  0.0 8.0 0.0  ! lattice vector  a(2)
0 0 0      F F T  ! first atom
  0.0 0.0 8.0  ! lattice vector  a(3)
0 0 1.143  F F T  ! second atom
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
 
=== {{TAG|INCAR}} ===
{{TAGBL|SYSTEM}} = CO molecule in a box
{{TAGBL|ISMEAR}} = 0  ! Gaussian smearing
{{TAGBL|LORBIT}} = 11
 
=== {{TAG|KPOINTS}} ===
Gamma-point only
  0
Monkhorst Pack
  1 1 1
  0 0 0
 
== Calculation ==
 
*The {{TAG|PROCAR}} file gives valuable information of the character of the one electron states:
:{| cellpadding="5" cellspacing="0" border="1"
|{{TAG|LORBIT}}=10|| {{TAG|DOSCAR}} and l decomposed {{TAG|PROCAR}} file
|-
|{{TAG|LORBIT}}=11|| {{TAG|DOSCAR}} and lm decomposed {{TAG|PROCAR}} file
|}
 
*We'll use {{TAG|LORBIT}}=11 and see if we can distinguish <math>p_{x}</math> and <math>p_{z}</math> states.
 
=== {{TAG|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:
[[File:Fig CO 1.png|1000px]]


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/1_9_COstates.tgz 1_9_COstates.tgz]
[[Media:COstates.tgz| COstates.tgz]]
{{Template:At_and_mol}}


----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 13:19, 14 November 2019

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
  • To plot the DOS start p4vasp:

Download

COstates.tgz