Orbital projected band structure using VASP

Obtaining wavefunction character

• Projection of plane-wave calculations onto atomic orbitals used to analyze atomic basis-sets and obtain local atomic properties from the extended Kohn-Sham orbitals.

• Orbital projected band structure: obtain information about the contribution of each atomic orbital of an atom to each band in a band structure.

PROCAR file

• contains the spd- and site projected wave function character of each band.

• Choose LORBIT=11

K-point 1

• Band 1 • Ion1 contribution

• Ion2

• …..

• Ion M

• Band 2 • …..

• Band L

K-point2

• …..

K-point K

# of k-points: K # of bands: L # of ions: M

PROCAR file

Contribution of each orbital to the total atom

Block 1

FAT_PROCAR code

Ion1

• Band1 • kpoint1 contribution

• kpoint2

• …..

• Kpoint K

• Band 2 • …..

• Band L

Ion2

• …..

Ion 48

Each ion is written in a separate file Ion 1

s py pz px dxy dyz dz2 dxz dx2

Kpoints

Output of FAT_PROCAR

Band energies

Orbital contributions

Replace K points in X axis

• If the band structure is plotted as such, the K points are equally spaced along all symmetric lines.

• The reciprocal lattice vectors are not of the same length.

• We can use the K points generated from CASTEP.

• Repeat for L bands and replace the X axis

Spacing between symmetry pointsare okay! BUT all lines do not require same number of points. M K looks dense.

Remove alternate points in specified range.

awk -v m=$a -v n=$b '{i=int(NR/91)} (((m+i*91) <= NR) && (NR <= (n+i*91)) && (NR%2==0)) {next} {print} ' $first > $second

Use Awk script to ignore zeroes while plotting

awk '/--/ || ($3!=0) {gsub (/--/, "\n", $0); print $0}' INPUT > OUTPUT

Gnuplot script

Orbital projected band structure