parent
f4d1b01a80
commit
fe4818c19a
@ -0,0 +1,70 @@
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========================================
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Cell Angstroms
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3.7910 0.0000 0.0000
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-1.8955 3.2831 0.0000
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0.0000 0.0000 20.5700
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========================================
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Atom Angstrom
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# Label, x y z Sx Sy Sz #Q Lx Ly Lz Jx Jy Jz
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--------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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Te1 1.8955 1.0943 13.1698 -0.0000 0.0000 -0.1543 # 5.9345 -0.0000 0.0000 -0.0537 -0.0000 0.0000 -0.2080
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Te2 1.8955 1.0943 7.4002 0.0000 -0.0000 -0.1543 # 5.9345 0.0000 -0.0000 -0.0537 0.0000 -0.0000 -0.2080
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Ge3 -0.0000 2.1887 10.2850 0.0000 0.0000 -0.1605 # 3.1927 -0.0000 0.0000 0.0012 0.0000 0.0000 -0.1593
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Fe4 -0.0000 0.0000 11.6576 0.0001 -0.0001 2.0466 # 8.3044 0.0000 -0.0000 0.1606 0.0001 -0.0001 2.2072
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Fe5 -0.0000 0.0000 8.9124 -0.0001 0.0001 2.0466 # 8.3044 -0.0000 0.0000 0.1606 -0.0001 0.0001 2.2072
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Fe6 1.8955 1.0944 10.2850 0.0000 0.0000 1.5824 # 8.3296 -0.0000 -0.0000 0.0520 -0.0000 0.0000 1.6344
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==================================================================================================================================
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Exchange meV
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--------------------------------------------------------------------------------
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# at1 at2 i j k # d (Ang)
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--------------------------------------------------------------------------------
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Fe4 Fe5 0 0 0 # 2.7452
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Isotropic -82.0854
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DMI 0.12557 -0.00082199 6.9668e-08
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Symmetric-anisotropy -0.60237 -0.83842 -0.00032278 -1.2166e-05 -3.3923e-05
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--------------------------------------------------------------------------------
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Fe4 Fe6 0 0 0 # 2.5835
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Isotropic -41.9627
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DMI 1.1205 -1.9532 0.0018386
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Symmetric-anisotropy 0.26007 -0.00013243 0.12977 -0.069979 -0.042066
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--------------------------------------------------------------------------------
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Fe4 Fe4 1 0 0 # 3.791
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Isotropic 11.3817
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DMI -0.027065 5.0079 1.2495
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Symmetric-anisotropy 0.25899 0.61356 0.00018352 -8.2489e-06 -0.059116
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--------------------------------------------------------------------------------
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Fe4 Fe5 1 0 0 # 4.6806
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Isotropic -2.9464
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DMI 1.7 0.0069825 6.4657
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Symmetric-anisotropy 0.44323 0.056997 1.7739e-05 0.14942 1.077e-05
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--------------------------------------------------------------------------------
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Fe4 Fe6 1 0 0 # 5.9513
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Isotropic -1.9722
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DMI -0.044414 0.34777 0.55124
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Symmetric-anisotropy 0.19364 -0.10179 -0.057654 0.023297 0.033722
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--------------------------------------------------------------------------------
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Fe4 Fe4 2 0 0 # 7.582
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Isotropic -2.5085
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DMI 0.015126 0.020638 -0.26104
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Symmetric-anisotropy -0.145 -0.021424 6.948e-05 3.0356e-05 -0.18409
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================================================================================
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On-site meV
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----------------------------------------
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Fe4
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0.16339 0.16068 0 0 0 0
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========================================
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# ----------------------GROGU INFORMATION----------------------
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# Grogu calculation was performed with a k-grid equal to 100 100 1
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# On-site Projection is performed over l = 2
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# Original DFT calculation with quantization axis along the z direction
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Notation
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Double-counting true
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Spin-normalized true
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Exchange-factor 0.5
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On-site-factor 1
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========================================
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