Should supercell symmetry be expected in PROCAR

[bmorgan]

I am trying to calculate projected densities of states for the Ir atoms in the following cell:

Code: Select all

Bi2Ir2O7??????????????????????????????
???1.00000000000000?????
?????7.2954809784630958????0.0000000000000000????0.0000000000000000
?????3.6477404892315479????6.3180718601649684????0.0000000000002142
?????3.6477404892315479????2.1060239534220773????5.9567352750574578
???Bi???Ir???O?
?????4?????4????14
Direct
??0.5000000000000000??0.0000000000000000??0.0000000000000000
??0.0000000000000000??0.0000000000000000??0.0000000000000000
??0.5000000000000000??0.5000000000000000??0.0000000000000000
??0.5000000000000000??0.0000000000000000??0.5000000000000000
??0.0000000000000000??0.5000000000000000??0.5000000000000000
??0.5000000000000000??0.5000000000000000??0.5000000000000000
??0.0000000000000000??0.0000000000000000??0.5000000000000000
??0.0000000000000000??0.5000000000000000??0.0000000000000000
??0.6685430618592818??0.5814569381407182??0.1685430618592818
??0.3314569381407182??0.4185430618592818??0.8314569381407182
??0.0814569381407182??0.1685430618592818??0.5814569381407182
??0.9185430618592818??0.8314569381407182??0.4185430618592818
??0.6685430618592818??0.1685430618592818??0.5814569381407182
??0.3314569381407182??0.8314569381407182??0.4185430618592818
??0.0814569381407182??0.1685430618592818??0.1685430618592818
??0.9185430618592818??0.8314569381407182??0.8314569381407182
??0.0814569381407182??0.5814569381407182??0.1685430618592818
??0.9185430618592818??0.4185430618592818??0.8314569381407182
??0.3314569381407182??0.4185430618592818??0.4185430618592818
??0.6685430618592818??0.5814569381407182??0.5814569381407182
??0.6250000000000000??0.1250000000000000??0.1250000000000000
??0.3750000000000000??0.8750000000000000??0.8750000000000000

VASP correctly finds D3d symmetry for the supercell, and the Ir atoms (5?8) also have local D3d symmetry.

Should I expect there to be symmetry relationships between the projected densities of states? For D3d I would expect the {d_xz,d_yz} and {d_xy,d_x2-y2} pairs to be degenerate. The PROCAR output suggests otherwise; e.g. close to the Fermi energy I get:

Code: Select all

band??68?#?energy????5.99785964?#?occ.??2.00000000

ion??????s??????py??????pz???????px?????dxy?????dyz?????dz2?????dxz?????dx2?????tot
??
??5??0.000??0.000??0.000??0.000??0.002??0.011??0.000??0.006??0.003??0.022
??6??0.000??0.000??0.000??0.000??0.048??0.007??0.003??0.086??0.007??0.149
??7??0.000??0.000??0.000??0.000??0.001??0.094??0.003??0.005??0.057??0.160
??8??0.000??0.000??0.000??0.000??0.021??0.081??0.000??0.024??0.072??0.198
?

[bmorgan]

POSCAR and PROCAR snippets reposted without code tags:

POSCAR:

Bi2 Ir2 O7
1.00000000000000
7.2954809784630958 0.0000000000000000 0.0000000000000000
3.6477404892315479 6.3180718601649684 0.0000000000002142
3.6477404892315479 2.1060239534220773 5.9567352750574578
Bi Ir O
4 4 14
Direct
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.6685430618592818 0.5814569381407182 0.1685430618592818
0.3314569381407182 0.4185430618592818 0.8314569381407182
0.0814569381407182 0.1685430618592818 0.5814569381407182
0.9185430618592818 0.8314569381407182 0.4185430618592818
0.6685430618592818 0.1685430618592818 0.5814569381407182
0.3314569381407182 0.8314569381407182 0.4185430618592818
0.0814569381407182 0.1685430618592818 0.1685430618592818
0.9185430618592818 0.8314569381407182 0.8314569381407182
0.0814569381407182 0.5814569381407182 0.1685430618592818
0.9185430618592818 0.4185430618592818 0.8314569381407182
0.3314569381407182 0.4185430618592818 0.4185430618592818
0.6685430618592818 0.5814569381407182 0.5814569381407182
0.6250000000000000 0.1250000000000000 0.1250000000000000
0.3750000000000000 0.8750000000000000 0.8750000000000000


PROCAR:

band 68 # energy 5.99785964 # occ. 2.00000000

ion s py pz px dxy dyz dz2 dxz dx2 tot
?
5 0.000 0.000 0.000 0.000 0.002 0.011 0.000 0.006 0.003 0.022
6 0.000 0.000 0.000 0.000 0.048 0.007 0.003 0.086 0.007 0.149
7 0.000 0.000 0.000 0.000 0.001 0.094 0.003 0.005 0.057 0.160
8 0.000 0.000 0.000 0.000 0.021 0.081 0.000 0.024 0.072 0.198
?