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dft_tools/doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.outdmftpr

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2020-03-31 09:43:05 +02:00
Density Matrices for the Correlated States :
Sort = 2 Atom = 3 and Orbital l = 2
0.000739 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
0.000000 -0.000000 0.502746 0.000000 0.000000 0.099298 0.000000 -0.000000 0.000000 -0.000000
0.000000 0.000000 0.000000 -0.099298 0.020434 0.000000 0.000000 -0.000000 0.000000 0.000000
-0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.735763 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.735763 -0.000000
The charge of the orbital is : 1.99544