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89 lines
8.2 KiB
89 lines
8.2 KiB
Number of nodes in the parallel cluster: 4
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k loop: 0% 0/100 [00:00<?, ?it/s]Number of magnetic entities being calculated: 6
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We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
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The shape of the Hamiltonian and the Greens function is 84x84.
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############################### GROGU OUTPUT ###################################
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================================================================================
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Input file:
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Not yet specified.
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Number of nodes in the parallel cluster: 4
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================================================================================
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Cell [Ang]:
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[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
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[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
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[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
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================================================================================
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DFT axis:
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[0 0 1]
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Quantization axis and perpendicular rotation directions:
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[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
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[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
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[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
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================================================================================
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number of k points: 20
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k point directions: xy
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================================================================================
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Parameters for the contour integral:
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Ebot: -30
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Eset: 50
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Esetp: 1000
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================================================================================
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Atomic informations:
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Not yet specified.
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================================================================================
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Exchange [meV]
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--------------------------------------------------------------------------------
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Atom1 Atom2 [i j k] d [Ang]
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--------------------------------------------------------------------------------
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[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.
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Isotropic: -59.460784608983374
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DMI: [-7.73155890e+00 1.05962615e+01 2.21680365e-03 -8.54205178e-04
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1.44527058e-04]
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Symmetric-anisotropy: [-9.33132578e-01 -1.02533215e-03 -3.10751832e-06]
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[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
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Isotropic: -60.569416473077176
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DMI: [-0.38257071 0.66548096 0.07063389 -6.22368411 -0.04236017]
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Symmetric-anisotropy: [ 3.78638786 -6.13074804 0.00644632]
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[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
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Isotropic: -60.55753389874924
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DMI: [-0.36873857 0.65357935 0.07063401 6.23608252 0.03586405]
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Symmetric-anisotropy: [-3.79781231 6.14756367 0.0064464 ]
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[3]Fe(2) [0]Te((all)) [0 0 0] d [Ang] Not yet.
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Isotropic: -2.76949147061376
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DMI: [ 0.14605696 -0.12099073 -0.03502372 0.11304903 -0.01687337]
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Symmetric-anisotropy: [-0.08990806 0.14499925 0.02024691]
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[3]Fe(2) [1]Te((all)) [0 0 0] d [Ang] Not yet.
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Isotropic: 1.0214984080075677
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DMI: [-0.11625593 0.02914825 -0.00599944 0.00392845 0.0009791 ]
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Symmetric-anisotropy: [-0.02139133 0.00431715 -0.01848323]
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[3]Fe(2) [2]Ge((all)) [0 0 0] d [Ang] Not yet.
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Isotropic: -7.942280222355135
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DMI: [ 1.80242372e-01 -1.58918940e-01 -3.86257106e-05 -4.61370582e-06
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-1.87136478e-02]
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Symmetric-anisotropy: [-5.89003655e-02 -2.55180972e-05 1.55753104e-03]
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================================================================================
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Runtime information:
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Total runtime: 37.528785458
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--------------------------------------------------------------------------------
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Initial setup: 0.13668741699999998
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Hamiltonian conversion and XC field extraction: 0.781 s
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Pair and site datastructure creatrions: 0.012 s
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k set cration and distribution: 0.024 s
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Rotating XC potential: 0.504 s
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Greens function inversion: 36.015 s
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Calculate energies and magnetic components: 0.056 s
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