My Community

I am not understadign the format (namely the meaning of rows) of PROCAR file. I did noncollinear calculation with LORBIT = 2 for single O2 molecule. Below you can see the part of PROCAR (for the first band). 1 and 2 are apparently ions .
what the pair of numbers 1 2 stays for ?

band 1 # energy -32.48759795 # occ. 2.00000000

ion s py pz px dxy dyz dz2 dxz dx2 tot
1 0.291 0.000 0.062 0.000 0.000 0.000 0.004 0.000 0.000 0.358
2 0.291 0.000 0.062 0.000 0.000 0.000 0.004 0.000 0.000 0.358
tot 0.583 0.000 0.125 0.000 0.000 0.000 0.008 0.000 0.000 0.715
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
1 0.291 0.000 0.062 0.000 0.000 0.000 0.004 0.000 0.000 0.358
2 0.291 0.000 0.062 0.000 0.000 0.000 0.004 0.000 0.000 0.358
tot 0.583 0.000 0.125 0.000 0.000 0.000 0.008 0.000 0.000 0.715
ion s py pz px dxy dyz dz2 dxz dx2
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000

thanks,
Igor.

for the first block after the 'ion....' line, the columns are
3lines:
1, 2) #of the ion
9x: partial occupancies of the respective l,m type projected orbitals,
the sum of the partial occupanies for that ion
3) 'tot' the sum over the ions
these 3 lines are repeated for all of the 4 spinors of the non-collinear calculation.
the second block of data (after 'ion') gives for each ion
the real part of the phase factor
imaginary part of the phase factor
please note that all the integrations are only done over the volumes of the spheres with r=RWIGS, centered at the respective ion, therefore 'interstitial' contributions are not taken into account for.

Hi,

Are these projected orbitals simply the spherical harmonics or the projector functions p?

Best,
Xiaoming

The orbitals are projected onto spherical harmonics.