Should supercell symmetry be expected in PROCAR
Posted: Fri Feb 14, 2014 1:04 pm
I am trying to calculate projected densities of states for the Ir atoms in the following cell:
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
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??0.8750000000000000VASP 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:
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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
?