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Dear VASP user,

By using the "LDAUPRINT = 2 or 1" and considering the onsite coulomb repulsion, the occupancies and eigenvectors for every atom would be printed in OUTCAR file, I know these columns are for different "d" orbitals (here 3d for Ni (dxy-dyz-...)), but, I can not to interpret them, for example below you can find the occupancies and eigenvectors of two different Ni atom in one calculation, I would be thankful if anybody explain me what exactly these data says here and what are the differences between these two Ni atom based on below information.

Cheers,
Salman


Atom Ni number 1
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
atom = 1 type = 1 l = 2

onsite density matrix

spin component 1

0.8985 0.0000 0.0000 0.0000 0.0000
0.0000 0.8970 0.0000 0.0000 0.0000
0.0000 0.0000 0.9100 0.0000 0.0000
0.0000 0.0000 0.0000 0.8970 0.0000
0.0000 0.0000 0.0000 0.0000 0.9112

spin component 2

0.6928 0.0000 0.0000 0.0000 0.0000
0.0000 0.7326 0.0000 0.0000 0.0000
0.0000 0.0000 0.8233 0.0000 0.0000
0.0000 0.0000 0.0000 0.7326 0.0000
0.0000 0.0000 0.0000 0.0000 0.8357

occupancies and eigenvectors

o = 0.6928 v = 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.7326 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9585 0.0000 0.2850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.7326 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2850 0.0000 0.9585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8233 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8357 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8970 v = 0.0000 0.9622 0.0000 -0.2724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8970 v = 0.0000 -0.2724 0.0000 -0.9622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8985 v = 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9100 v = 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9112 v = 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Atom Ni number 2 (in the same calculation)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
atom = 2 type = 1 l = 2

onsite density matrix

spin component 1

0.8917 -0.0022 0.0000 0.0000 0.0000
-0.0022 0.8917 0.0000 0.0000 0.0000
0.0000 0.0000 0.9035 -0.0032 0.0011
0.0000 0.0000 -0.0032 0.8773 -0.0056
0.0000 0.0000 0.0011 -0.0056 0.9048

spin component 2

0.7239 -0.0061 0.0000 0.0000 0.0000
-0.0061 0.7239 0.0000 0.0000 0.0000
0.0000 0.0000 0.8228 0.0120 0.0142
0.0000 0.0000 0.0120 0.7772 0.0207
0.0000 0.0000 0.0142 0.0207 0.8392

occupancies and eigenvectors

o = 0.7178 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.7301 v = 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.7698 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1474 -0.9556 0.2553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8147 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8660 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8548 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4778 0.2947 0.8276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8759 v = 0.0000 0.0000 -0.1060 -0.9773 -0.1836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8895 v = 0.7071 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.8940 v = -0.7071 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9028 v = 0.0000 0.0000 -0.8660 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
o = 0.9069 v = 0.0000 0.0000 -0.4886 0.2119 -0.8464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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