My Community

Hi,
I am doing LDA+U calculation for electronic structure of Ni-doped corundum Cr2O3(hexagonal cell) using tetrahedron method. The following is density matrix on Ni atom. There are 10 lines data for occupancies of Ni d orbital. Could anyone explain to me the order of these occupancies? Are they just organized from small to large?
Also, the last occupancy is greater than one. How to interpret this in this LDA+U with a PAW psedopotential?
THANKS!
atom = 1 type = 1 l = 2
onsite density matrix
spin component 1
…..
spin component 2
….
occupancies and eigenvectors
o = 0.3528 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5679 -0.2074 -0.0009 0.7846 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1019 0.0026 -0.0119 0.0760
o = 0.3601 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0881 -0.4257 -0.0052 -0.2022 0.3129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6599 0.0040 -0.1164 0.4724
o = 0.6920 v = 0.4044 0.1585 0.0034 -0.5292 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5694 -0.0050 -0.1616 0.4252 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9714 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5585 0.0657 0.0024 -0.3894 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4134 -0.0042 0.0670 0.5972
o = 0.9717 v = 0.5269 -0.0622 -0.0433 0.4010 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4333 0.0089 -0.1020 -0.5977 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9732 v = -0.5126 0.1333 -0.3792 -0.3587 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3004 0.3937 -0.0914 -0.4388 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9733 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.5981 -0.0728 0.0136 0.4111 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3863 -0.0127 0.0684 0.5601
o = 0.9737 v = 0.3175 -0.0574 -0.5507 0.2174 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2147 0.6293 0.0662 0.3143 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9787 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0020 0.7263 -0.0052 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.6871 -0.0006 -0.0101
o = 1.0370 v = 0.4420 0.1250 0.0044 -0.5661 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5349 -0.0014 0.1158 -0.4111 0.0000 0.0000 0.0000 0.0000 0.0000

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP