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General Questions and Answers / antiferromagnetic mulliken
« on: August 31, 2024, 04:16 »
Dear Developers,
Recently, we did a test about the linear magnetic properties by the latest version ATK2023.12.sp1. We just use the examples of NiO, such as https://docs.quantumatk.com/tutorials/nio_ldau/nio_ldau.html.
For the anti-ferromagnetic (AFM) spin arrangement calculation, the results give the same Spin Magnetic Moment and magnetization direction based the mulliken population result. The initial reverse spin direction of Ni become the same. Why?
Please see the input file (0.py) and outputs as following ,
+------------------------------------------------------------------------------+
| |
| Spin Magnetic Moment |
| |
+------------------------------------------------------------------------------+
| |
| Element Spin Magnetic Moment (Bohr magneton) |
| |
| 0 Ni 1.819 |
| 1 O 0.183 |
| 2 Ni 1.819 |
| 3 O 0.183 |
| |
| Sum 4.005 |
+------------------------------------------------------------------------------+
| |
| Mulliken Population Report |
| |
+------------------------------------------------------------------------------+
| | |
| Element Total Shell | Orbitals |
| | |
| | s |
| 0 Ni 9.452 0.996 | 0.996 |
| 7.635 0.995 | 0.995 |
| | y z x |
| 2.987 | 0.996 0.996 0.996 |
| 2.993 | 0.998 0.998 0.998 |
| | s |
| 0.188 | 0.188 |
| 0.166 | 0.166 |
| | xy zy zz-rr zx xx-yy |
| 5.077 | 1.005 1.005 1.031 1.005 1.031 |
| 3.286 | 1.003 1.003 0.139 1.003 0.139 |
| | y z x |
| 0.169 | 0.056 0.056 0.056 |
| 0.165 | 0.055 0.055 0.055 |
| | xy zy zz-rr zx xx-yy |
| 0.036 | 0.005 0.005 0.011 0.005 0.011 |
| 0.032 | 0.005 0.005 0.009 0.005 0.009 |
| | y z x |
| -0.002 | -0.001 -0.001 -0.001 |
| -0.003 | -0.001 -0.001 -0.001 |
| | --------------------------------------------------- |
| | s |
| 1 O 3.548 0.925 | 0.925 |
| 3.365 0.898 | 0.898 |
| | y z x |
| 1.137 | 0.379 0.379 0.379 |
| 0.967 | 0.322 0.322 0.322 |
| | y z x |
| 1.523 | 0.508 0.507 0.507 |
| 1.503 | 0.501 0.501 0.501 |
| | xy zy zz-rr zx xx-yy |
| -0.015 | -0.000 -0.000 -0.007 -0.000 -0.007 |
| 0.002 | -0.000 -0.000 0.001 -0.000 0.001 |
| | s |
| 0.004 | 0.004 |
| 0.004 | 0.004 |
| | xy zy zz-rr zx xx-yy |
| -0.026 | -0.005 -0.005 -0.006 -0.005 -0.006 |
| -0.009 | -0.004 -0.004 0.002 -0.004 0.002 |
| | --------------------------------------------------- |
| | s |
| 2 Ni 9.452 0.996 | 0.996 |
| 7.635 0.995 | 0.995 |
| | y z x |
| 2.987 | 0.996 0.996 0.996 |
| 2.993 | 0.998 0.998 0.998 |
| | s |
| 0.188 | 0.188 |
| 0.166 | 0.166 |
| | xy zy zz-rr zx xx-yy |
| 5.077 | 1.005 1.005 1.031 1.005 1.031 |
| 3.286 | 1.003 1.003 0.139 1.003 0.139 |
| | y z x |
| 0.169 | 0.056 0.056 0.056 |
| 0.165 | 0.055 0.055 0.055 |
| | xy zy zz-rr zx xx-yy |
| 0.036 | 0.005 0.005 0.011 0.005 0.011 |
| 0.032 | 0.005 0.005 0.009 0.005 0.009 |
| | y z x |
| -0.002 | -0.001 -0.001 -0.001 |
| -0.003 | -0.001 -0.001 -0.001 |
| | --------------------------------------------------- |
| | s |
| 3 O 3.548 0.925 | 0.925 |
| 3.365 0.898 | 0.898 |
| | y z x |
| 1.137 | 0.379 0.379 0.379 |
| 0.967 | 0.322 0.322 0.322 |
| | y z x |
| 1.522 | 0.507 0.508 0.507 |
| 1.503 | 0.501 0.501 0.501 |
| | xy zy zz-rr zx xx-yy |
| -0.015 | -0.000 -0.000 -0.007 -0.000 -0.007 |
| 0.002 | -0.000 -0.000 0.001 -0.000 0.001 |
| | s |
| 0.004 | 0.004 |
| 0.004 | 0.004 |
| | xy zy zz-rr zx xx-yy |
| -0.026 | -0.005 -0.005 -0.006 -0.005 -0.006 |
| -0.009 | -0.004 -0.004 0.002 -0.004 0.002 |
+------------------------------------------------------------------------------+
Thank you so much.
Roc
Recently, we did a test about the linear magnetic properties by the latest version ATK2023.12.sp1. We just use the examples of NiO, such as https://docs.quantumatk.com/tutorials/nio_ldau/nio_ldau.html.
For the anti-ferromagnetic (AFM) spin arrangement calculation, the results give the same Spin Magnetic Moment and magnetization direction based the mulliken population result. The initial reverse spin direction of Ni become the same. Why?
Please see the input file (0.py) and outputs as following ,
+------------------------------------------------------------------------------+
| |
| Spin Magnetic Moment |
| |
+------------------------------------------------------------------------------+
| |
| Element Spin Magnetic Moment (Bohr magneton) |
| |
| 0 Ni 1.819 |
| 1 O 0.183 |
| 2 Ni 1.819 |
| 3 O 0.183 |
| |
| Sum 4.005 |
+------------------------------------------------------------------------------+
| |
| Mulliken Population Report |
| |
+------------------------------------------------------------------------------+
| | |
| Element Total Shell | Orbitals |
| | |
| | s |
| 0 Ni 9.452 0.996 | 0.996 |
| 7.635 0.995 | 0.995 |
| | y z x |
| 2.987 | 0.996 0.996 0.996 |
| 2.993 | 0.998 0.998 0.998 |
| | s |
| 0.188 | 0.188 |
| 0.166 | 0.166 |
| | xy zy zz-rr zx xx-yy |
| 5.077 | 1.005 1.005 1.031 1.005 1.031 |
| 3.286 | 1.003 1.003 0.139 1.003 0.139 |
| | y z x |
| 0.169 | 0.056 0.056 0.056 |
| 0.165 | 0.055 0.055 0.055 |
| | xy zy zz-rr zx xx-yy |
| 0.036 | 0.005 0.005 0.011 0.005 0.011 |
| 0.032 | 0.005 0.005 0.009 0.005 0.009 |
| | y z x |
| -0.002 | -0.001 -0.001 -0.001 |
| -0.003 | -0.001 -0.001 -0.001 |
| | --------------------------------------------------- |
| | s |
| 1 O 3.548 0.925 | 0.925 |
| 3.365 0.898 | 0.898 |
| | y z x |
| 1.137 | 0.379 0.379 0.379 |
| 0.967 | 0.322 0.322 0.322 |
| | y z x |
| 1.523 | 0.508 0.507 0.507 |
| 1.503 | 0.501 0.501 0.501 |
| | xy zy zz-rr zx xx-yy |
| -0.015 | -0.000 -0.000 -0.007 -0.000 -0.007 |
| 0.002 | -0.000 -0.000 0.001 -0.000 0.001 |
| | s |
| 0.004 | 0.004 |
| 0.004 | 0.004 |
| | xy zy zz-rr zx xx-yy |
| -0.026 | -0.005 -0.005 -0.006 -0.005 -0.006 |
| -0.009 | -0.004 -0.004 0.002 -0.004 0.002 |
| | --------------------------------------------------- |
| | s |
| 2 Ni 9.452 0.996 | 0.996 |
| 7.635 0.995 | 0.995 |
| | y z x |
| 2.987 | 0.996 0.996 0.996 |
| 2.993 | 0.998 0.998 0.998 |
| | s |
| 0.188 | 0.188 |
| 0.166 | 0.166 |
| | xy zy zz-rr zx xx-yy |
| 5.077 | 1.005 1.005 1.031 1.005 1.031 |
| 3.286 | 1.003 1.003 0.139 1.003 0.139 |
| | y z x |
| 0.169 | 0.056 0.056 0.056 |
| 0.165 | 0.055 0.055 0.055 |
| | xy zy zz-rr zx xx-yy |
| 0.036 | 0.005 0.005 0.011 0.005 0.011 |
| 0.032 | 0.005 0.005 0.009 0.005 0.009 |
| | y z x |
| -0.002 | -0.001 -0.001 -0.001 |
| -0.003 | -0.001 -0.001 -0.001 |
| | --------------------------------------------------- |
| | s |
| 3 O 3.548 0.925 | 0.925 |
| 3.365 0.898 | 0.898 |
| | y z x |
| 1.137 | 0.379 0.379 0.379 |
| 0.967 | 0.322 0.322 0.322 |
| | y z x |
| 1.522 | 0.507 0.508 0.507 |
| 1.503 | 0.501 0.501 0.501 |
| | xy zy zz-rr zx xx-yy |
| -0.015 | -0.000 -0.000 -0.007 -0.000 -0.007 |
| 0.002 | -0.000 -0.000 0.001 -0.000 0.001 |
| | s |
| 0.004 | 0.004 |
| 0.004 | 0.004 |
| | xy zy zz-rr zx xx-yy |
| -0.026 | -0.005 -0.005 -0.006 -0.005 -0.006 |
| -0.009 | -0.004 -0.004 0.002 -0.004 0.002 |
+------------------------------------------------------------------------------+
Thank you so much.
Roc