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284 lines
15 KiB
284 lines
15 KiB
================================================================================================================================================================
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Input file:
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/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
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Output file:
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./Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle
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Number of nodes in the parallel cluster: 1
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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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Parameters for the contour integral:
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Number of k points: 15
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k point directions: xy
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Ebot: -13
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Eset: 300
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Esetp: 1000
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================================================================================================================================================================
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Setup done. Elapsed time: 1.35647775 s
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================================================================================================================================================================
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Hamiltonian and exchange field rotated. Elapsed time: 1.7424465 s
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================================================================================================================================================================
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Site and pair dictionaries created. Elapsed time: 1.774876708 s
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================================================================================================================================================================
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k set created. Elapsed time: 1.79503 s
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================================================================================================================================================================
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Rotations done perpendicular to quantization axis. Elapsed time: 2.036713416 s
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================================================================================================================================================================
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Starting matrix inversions
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Total number of k points: 225
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Number of energy samples per k point: 300
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Total number of directions: 3
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Total number of matrix inversions: 202500
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The shape of the Hamiltonian and the Greens function is 84x84=7056
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Memory taken by a single Hamiltonian is: 0.015625 KB
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Expected memory usage per matrix inversion: 0.5 KB
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Expected memory usage per k point for parallel inversion: 450.0 KB
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Expected memory usage on root node: 98.876953125 MB
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================================================================================================================================================================
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Calculated Greens functions. Elapsed time: 377.287089208 s
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================================================================================================================================================================
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Magnetic entities integrated.
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Pairs integrated.
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Magnetic parameters calculated.
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##################################################################### GROGU OUTPUT #############################################################################
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================================================================================================================================================================
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Input file:
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/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
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Output file:
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./Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle
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Number of nodes in the parallel cluster: 1
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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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Parameters for the contour integral:
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Number of k points: 15
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k point directions: xy
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Ebot: -13
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Eset: 300
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Esetp: 1000
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================================================================================================================================================================
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Atomic information:
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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[3]Fe(all) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
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[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
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[5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109
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================================================================================================================================================================
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Exchange [meV]
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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[3]Fe(all) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
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Isotropic: -40.87189112563518
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DMI: [ 6.16487380e-03 3.16430556e-06 -1.59991820e-06]
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Symmetric-anisotropy: [-2.32043212e+00 2.53801348e-06 -1.08593736e-06 2.53801348e-06
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-1.35046068e+00 7.74258719e-05 -1.08593736e-06 7.74258719e-05
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3.67089280e+00]
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J: [-4.31923232e+01 2.53801348e-06 -1.08593736e-06 2.53801348e-06
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-4.22223518e+01 7.74258719e-05 -1.08593736e-06 7.74258719e-05
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-3.72009983e+01]
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Energies for debugging:
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array([[-3.62152318e-02, 6.08744793e-06, -6.24229967e-06,
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-3.59883911e-02],
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[-3.81867648e-02, -2.07836820e-09, 4.25024293e-09,
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-3.79283356e-02],
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[-4.84563126e-02, -4.13793168e-09, -9.38095273e-10,
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-4.84563108e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.03792834, -0.04845631, -0.03621523])
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Test J_xx = E(y,z) = E(z,y)
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-0.03792833564278811 -0.0484563108453157
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[3]Fe(all) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767
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Isotropic: -62.028936345638364
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DMI: [ 3.23051343e+00 -5.60964351e+00 5.89430234e-04]
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Symmetric-anisotropy: [ 0.90811936 0.04789656 -0.07353011 0.04789656 0.52317596 -0.03533139
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-0.07353011 -0.03533139 -1.43129532]
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J: [-6.11208170e+01 4.78965641e-02 -7.35301053e-02 4.78965641e-02
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-6.15057604e+01 -3.53313894e-02 -7.35301053e-02 -3.53313894e-02
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-6.34602317e+01]
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Energies for debugging:
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array([[-6.37479933e-02, 3.26584482e-03, -3.19518204e-03,
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-6.41681572e-02],
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[-6.31724700e-02, 5.68317362e-03, -5.53611341e-03,
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-6.34538327e-02],
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[-5.88433636e-02, -4.73071338e-05, -4.84859943e-05,
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-5.87878012e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.06345383, -0.05884336, -0.06374799])
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Test J_xx = E(y,z) = E(z,y)
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-0.06345383273317398 -0.058787801246131074
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[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866
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Isotropic: -64.1990652847126
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DMI: [-3.36554719e+00 5.81679250e+00 5.98938514e-04]
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Symmetric-anisotropy: [ 0.9024007 0.05359252 0.07068773 0.05359252 0.51528204 0.03236462
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0.07068773 0.03236462 -1.41768273]
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J: [-6.32966646e+01 5.35925196e-02 7.06877343e-02 5.35925196e-02
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-6.36837832e+01 3.23646213e-02 7.06877343e-02 3.23646213e-02
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-6.56167480e+01]
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Energies for debugging:
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array([[-6.58989484e-02, -3.39791181e-03, 3.33318257e-03,
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-6.63392511e-02],
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[-6.53345476e-02, -5.88748024e-03, 5.74610477e-03,
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-6.56271418e-02],
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[-6.10283154e-02, -5.29935811e-05, -5.41914581e-05,
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-6.09661874e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.06562714, -0.06102832, -0.06589895])
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Test J_xx = E(y,z) = E(z,y)
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-0.06562714176880605 -0.06096618740895869
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[3]Fe(all) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075
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Isotropic: -62.23514735929866
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DMI: [-6.44473800e+00 3.69898564e-04 -5.24592826e-04]
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Symmetric-anisotropy: [ 2.91447198e-01 -1.04541004e-04 1.02420326e-04 -1.04541004e-04
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1.23896201e+00 9.61259121e-02 1.02420326e-04 9.61259121e-02
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-1.53040921e+00]
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J: [-6.19437002e+01 -1.04541004e-04 1.02420326e-04 -1.04541004e-04
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-6.09961853e+01 9.61259121e-02 1.02420326e-04 9.61259121e-02
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-6.37655566e+01]
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Energies for debugging:
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array([[-6.29770048e-02, -6.54086391e-03, 6.34861208e-03,
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-6.32308800e-02],
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[-6.45541084e-02, -4.72318891e-07, 2.67478238e-07,
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-6.50151564e-02],
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[-5.87614907e-02, -4.20051821e-07, 6.29133830e-07,
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-5.88722439e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.06501516, -0.05876149, -0.062977 ])
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Test J_xx = E(y,z) = E(z,y)
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-0.06501515642010514 -0.0588722439032051
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[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251
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Isotropic: -64.40900602860754
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DMI: [ 6.66852978e+00 -7.33794176e-04 -5.22013428e-04]
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Symmetric-anisotropy: [ 2.81831507e-01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05
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1.23919957e+00 -9.79655745e-02 7.28304048e-05 -9.79655745e-02
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-1.52103108e+00]
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J: [-6.41271745e+01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05
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-6.31698065e+01 -9.79655745e-02 7.28304048e-05 -9.79655745e-02
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-6.59300371e+01]
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Energies for debugging:
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array([[-6.51430169e-02, 6.76649535e-03, -6.57056420e-03,
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-6.54030961e-02],
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[-6.67170573e-02, 6.60963771e-07, -8.06624581e-07,
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-6.71939352e-02],
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[-6.09365168e-02, -4.22426970e-07, 6.21599885e-07,
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-6.10604139e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.06719394, -0.06093652, -0.06514302])
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Test J_xx = E(y,z) = E(z,y)
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-0.06719393518677816 -0.06106041385741498
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[3]Fe(all) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373
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Isotropic: -62.01268695598744
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DMI: [ 3.25190510e+00 5.60946137e+00 -6.89689002e-05]
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Symmetric-anisotropy: [ 0.90589405 -0.04774783 0.07347635 -0.04774783 0.523936 -0.0317999
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0.07347635 -0.0317999 -1.42983004]
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J: [-6.11067929e+01 -4.77478280e-02 7.34763489e-02 -4.77478280e-02
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-6.14887510e+01 -3.17998960e-02 7.34763489e-02 -3.17998960e-02
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-6.34425170e+01]
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Energies for debugging:
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array([[-6.37256875e-02, 3.28370499e-03, -3.22010520e-03,
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-6.41494027e-02],
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[-6.31593465e-02, -5.68293772e-03, 5.53598502e-03,
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-6.34406363e-02],
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[-5.88280992e-02, 4.76788591e-05, 4.78167969e-05,
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-5.87729495e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.06344064, -0.0588281 , -0.06372569])
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Test J_xx = E(y,z) = E(z,y)
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-0.06344063629910189 -0.058772949517250955
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[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064
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Isotropic: -64.18749916411404
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DMI: [-3.34143011e+00 -5.81613454e+00 -8.04864431e-05]
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Symmetric-anisotropy: [ 0.90467906 -0.05344778 -0.07078134 -0.05344778 0.5154147 0.03662271
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-0.07078134 0.03662271 -1.42009377]
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J: [-6.32828201e+01 -5.34477814e-02 -7.07813383e-02 -5.34477814e-02
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-6.36720845e+01 3.66227144e-02 -7.07813383e-02 3.66227144e-02
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-6.56075929e+01]
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Energies for debugging:
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array([[-6.58936437e-02, -3.37805282e-03, 3.30480739e-03,
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-6.63310120e-02],
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[-6.53215421e-02, 5.88691588e-03, -5.74535321e-03,
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-6.56142142e-02],
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[-6.10131569e-02, 5.33672949e-05, 5.35282678e-05,
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-6.09514260e-02]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-0.06561421, -0.06101316, -0.06589364])
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Test J_xx = E(y,z) = E(z,y)
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-0.06561421416763057 -0.06095142603633385
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[4]Fe(2) [5]Fe(2) [-2 0 0] d [Ang] 5.951322298958084
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Isotropic: 4.59955059881751
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DMI: [ 0.3863217 0.8953163 -0.65738037]
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Symmetric-anisotropy: [-0.02046716 -0.0444248 -0.03977157 -0.0444248 0.43165605 -0.07442493
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-0.03977157 -0.07442493 -0.41118888]
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J: [ 4.57908344 -0.0444248 -0.03977157 -0.0444248 5.03120664 -0.07442493
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-0.03977157 -0.07442493 4.18836172]
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Energies for debugging:
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array([[ 0.00472963, 0.00046075, -0.0003119 , 0.00466184],
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[ 0.00364709, -0.00085554, 0.00093509, 0.0036577 ],
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[ 0.00540057, -0.00061296, 0.00070181, 0.00550046]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.0036577 , 0.00540057, 0.00472963])
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Test J_xx = E(y,z) = E(z,y)
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0.003657703314451758 0.005500463555586455
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[4]Fe(2) [5]Fe(2) [-3 0 0] d [Ang] 9.638732176310562
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Isotropic: -0.23103792475126567
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DMI: [ 0.09123182 0.33044193 -0.36639877]
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Symmetric-anisotropy: [-0.08681631 0.00193669 -0.00538302 0.00193669 -0.07518869 -0.03449947
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-0.00538302 -0.03449947 0.162005 ]
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J: [-0.31785424 0.00193669 -0.00538302 0.00193669 -0.30622661 -0.03449947
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-0.00538302 -0.03449947 -0.06903292]
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Energies for debugging:
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array([[ 9.75938878e-06, 1.25731290e-04, -5.67323532e-05,
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-1.49392424e-04],
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[-1.47825232e-04, -3.25058913e-04, 3.35824948e-04,
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-2.23552488e-04],
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[-4.63060805e-04, -3.68335462e-04, 3.64462081e-04,
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-4.12155989e-04]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-2.23552488e-04, -4.63060805e-04, 9.75938878e-06])
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Test J_xx = E(y,z) = E(z,y)
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-0.00022355248815234167 -0.00041215598873809247
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================================================================================================================================================================
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Runtime information:
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Total runtime: 376.47007308300005 s
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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Initial setup: 0.10374624999999993 s
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Hamiltonian conversion and XC field extraction: 0.386 s
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Pair and site datastructure creatrions: 0.032 s
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k set cration and distribution: 0.020 s
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Rotating XC potential: 0.242 s
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Greens function inversion: 375.250 s
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Calculate energies and magnetic components: 0.436 s
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