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289 lines
15 KiB
289 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_test3.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: 1.313152791 s
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================================================================================================================================================================
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Hamiltonian and exchange field rotated. Elapsed time: 1.745667166 s
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================================================================================================================================================================
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Site and pair dictionaries created. Elapsed time: 1.757117875 s
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================================================================================================================================================================
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k set created. Elapsed time: 1.77980475 s
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================================================================================================================================================================
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Rotations done perpendicular to quantization axis. Elapsed time: 2.055886958 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: 314.736552958 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_test3.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(2) -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(1) 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(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
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Isotropic: -39.91775489990159
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DMI: [ 5.22846405e-03 -1.25316789e-05 -2.62478203e-06]
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Symmetric-anisotropy: [-2.32809260e+00 1.41154602e-06 -9.40957764e-09 1.41154602e-06
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-1.35443302e+00 5.63570534e-07 -9.40957764e-09 5.63570534e-07
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3.68252563e+00]
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J: [-4.22458475e+01 1.41154602e-06 -9.40957764e-09 1.41154602e-06
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-4.12721879e+01 5.63570534e-07 -9.40957764e-09 5.63570534e-07
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-3.62352293e+01]
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Energies for debugging:
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array([[-3.52462334e-02, 5.22790048e-06, -5.22902762e-06,
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-3.50238913e-02],
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[-3.72242252e-02, 1.25410885e-08, -1.25222693e-08,
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-3.69712117e-02],
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[-4.75204846e-02, -4.03632805e-09, 1.21323601e-09,
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-4.75204833e-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([-0.03697121, -0.04752048, -0.03524623])
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Test J_xx = E(y,z) = E(z,y)
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-0.0369712117186039 -0.04752048328815303
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[3]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.5835033632437767
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Isotropic: 0.8870164011246604
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DMI: [-6.81400001e-03 1.25323148e-02 1.08256539e-06]
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Symmetric-anisotropy: [ 0.00118024 -0.00059551 0.00215378 -0.00059551 0.0020886 0.0011799
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0.00215378 0.0011799 -0.00326884]
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J: [ 8.88196640e-01 -5.95511036e-04 2.15378323e-03 -5.95511036e-04
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8.89105004e-01 1.17990204e-03 2.15378323e-03 1.17990204e-03
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8.83747559e-01]
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Energies for debugging:
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array([[ 8.83744987e-04, -7.99390205e-06, 5.63409797e-06,
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8.79698388e-04],
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[ 8.83750131e-04, -1.46860980e-05, 1.03785316e-05,
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8.78570055e-04],
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[ 8.98511620e-04, 5.96593601e-07, 5.94428470e-07,
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8.97823226e-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([0.00087857, 0.00089851, 0.00088374])
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Test J_xx = E(y,z) = E(z,y)
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0.0008785700547828983 0.0008978232261523993
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[4]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.583501767937866
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Isotropic: 0.8868188880197464
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DMI: [ 6.86230495e-03 -1.25981958e-02 2.63325670e-06]
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Symmetric-anisotropy: [ 0.00121184 -0.00059549 -0.00251075 -0.00059549 0.00196598 -0.00153973
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-0.00251075 -0.00153973 -0.00317783]
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J: [ 8.88030729e-01 -5.95487820e-04 -2.51075463e-03 -5.95487820e-04
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8.88784872e-01 -1.53973241e-03 -2.51075463e-03 -1.53973241e-03
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8.83641063e-01]
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Energies for debugging:
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array([[ 8.83607807e-04, 8.40203736e-06, -5.32257253e-06,
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8.79039963e-04],
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[ 8.83674318e-04, 1.51089504e-05, -1.00874412e-05,
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8.78220073e-04],
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[ 8.98529781e-04, 5.98121077e-07, 5.92854564e-07,
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8.97841385e-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([0.00087822, 0.00089853, 0.00088361])
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Test J_xx = E(y,z) = E(z,y)
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0.0008782200734876839 0.0008978413853661278
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[3]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.5834973202859075
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Isotropic: 0.8873882041487754
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DMI: [1.33438881e-02 3.10637898e-06 6.83615699e-07]
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Symmetric-anisotropy: [ 1.81701265e-03 3.64387859e-07 -3.98367585e-07 3.64387859e-07
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1.09587410e-03 -2.68591644e-03 -3.98367585e-07 -2.68591644e-03
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-2.91288675e-03]
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J: [ 8.89205217e-01 3.64387859e-07 -3.98367585e-07 3.64387859e-07
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8.88484078e-01 -2.68591644e-03 -3.98367585e-07 -2.68591644e-03
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8.84475317e-01]
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Energies for debugging:
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array([[ 8.85246673e-04, 1.60298046e-05, -1.06579717e-05,
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8.79437935e-04],
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[ 8.83703961e-04, -2.70801139e-09, 3.50474656e-09,
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8.79504342e-04],
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[ 8.97530221e-04, 3.19227840e-10, -1.04800356e-09,
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8.98906092e-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([0.0008795 , 0.00089753, 0.00088525])
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Test J_xx = E(y,z) = E(z,y)
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0.0008795043419846905 0.0008989060916078077
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[4]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.583495745338251
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Isotropic: 0.8875349806453869
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DMI: [-1.33464782e-02 -2.14162181e-06 2.31894341e-08]
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Symmetric-anisotropy: [ 2.04264547e-03 3.37868118e-07 -1.11445852e-07 3.37868118e-07
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9.47984858e-04 2.68621558e-03 -1.11445852e-07 2.68621558e-03
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-2.99063033e-03]
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J: [ 8.89577626e-01 3.37868118e-07 -1.11445852e-07 3.37868118e-07
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8.88482966e-01 2.68621558e-03 -1.11445852e-07 2.68621558e-03
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8.84544350e-01]
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Energies for debugging:
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array([[ 8.85244669e-04, -1.60326937e-05, 1.06602626e-05,
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8.79436556e-04],
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[ 8.83844032e-04, 2.25306766e-09, -2.03017595e-09,
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8.80250126e-04],
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[ 8.97529375e-04, -3.14678684e-10, -3.61057552e-10,
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8.98905126e-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([0.00088025, 0.00089753, 0.00088524])
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Test J_xx = E(y,z) = E(z,y)
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0.0008802501264547473 0.0008989051257848057
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[3]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.583541444641373
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Isotropic: 0.8868182469159079
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DMI: [-6.86720415e-03 -1.25363255e-02 -6.86372438e-07]
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Symmetric-anisotropy: [ 0.00131884 0.00059514 -0.00215344 0.00059514 0.00188849 0.00153938
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-0.00215344 0.00153938 -0.00320733]
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J: [ 8.88137090e-01 5.95135152e-04 -2.15344168e-03 5.95135152e-04
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8.88706732e-01 1.53937991e-03 -2.15344168e-03 1.53937991e-03
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8.83610919e-01]
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Energies for debugging:
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array([[ 8.83530441e-04, -8.40658406e-06, 5.32782424e-06,
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8.78961554e-04],
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[ 8.83691396e-04, 1.46897672e-05, -1.03828838e-05,
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8.78509472e-04],
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[ 8.98451911e-04, -5.95821525e-07, -5.94448780e-07,
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8.97764708e-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([0.00087851, 0.00089845, 0.00088353])
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Test J_xx = E(y,z) = E(z,y)
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0.000878509471744106 0.0008977647076734589
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[4]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.5835398672184064
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Isotropic: 0.8868977801922794
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DMI: [ 6.81921039e-03 1.26007281e-02 -1.82146256e-06]
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Symmetric-anisotropy: [ 0.00107296 0.0005951 0.00251098 0.0005951 0.002165 -0.00118003
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0.00251098 -0.00118003 -0.00323796]
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J: [ 8.87970741e-01 5.95103772e-04 2.51097668e-03 5.95103772e-04
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8.89062777e-01 -1.18003269e-03 2.51097668e-03 -1.18003269e-03
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8.83659823e-01]
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Energies for debugging:
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array([[ 8.83704519e-04, 7.99924309e-06, -5.63917770e-06,
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8.79656541e-04],
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[ 8.83615126e-04, -1.51117047e-05, 1.00897514e-05,
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8.78159665e-04],
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[ 8.98469013e-04, -5.96925235e-07, -5.93282310e-07,
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8.97781816e-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([0.00087816, 0.00089847, 0.0008837 ])
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Test J_xx = E(y,z) = E(z,y)
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0.0008781596649662818 0.0008977818163443483
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[4]Fe(2) [5]Fe(1) [-2 0 0] d [Ang] 5.951322298958084
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Isotropic: -0.0004673724015085236
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DMI: [-0.00599729 -0.00239455 -0.00813178]
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Symmetric-anisotropy: [-0.00042022 -0.00062904 -0.0002685 -0.00062904 -0.00046306 -0.00021878
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-0.0002685 -0.00021878 0.00088328]
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J: [-0.00088759 -0.00062904 -0.0002685 -0.00062904 -0.00093043 -0.00021878
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-0.0002685 -0.00021878 0.0004159 ]
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Energies for debugging:
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array([[-7.73059157e-07, -5.77850763e-06, 6.21607755e-06,
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-4.49512876e-07],
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[ 1.60486730e-06, 2.66304599e-06, -2.12605204e-06,
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9.25278210e-07],
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[-1.41134551e-06, -7.50273150e-06, 8.76081912e-06,
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-2.70046238e-06]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([ 9.25278210e-07, -1.41134551e-06, -7.73059157e-07])
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Test J_xx = E(y,z) = E(z,y)
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9.252782104654433e-07 -2.7004623826985175e-06
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[4]Fe(2) [5]Fe(1) [-3 0 0] d [Ang] 9.638732176310562
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Isotropic: -0.0005338158014357487
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DMI: [-0.0005148 0.0001192 -0.00051026]
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Symmetric-anisotropy: [-7.05667939e-04 -3.63676406e-06 6.10574306e-05 -3.63676406e-06
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1.13943512e-03 1.11677253e-04 6.10574306e-05 1.11677253e-04
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-4.33767184e-04]
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J: [-1.23948374e-03 -3.63676406e-06 6.10574306e-05 -3.63676406e-06
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6.05619321e-04 1.11677253e-04 6.10574306e-05 1.11677253e-04
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-9.67582986e-04]
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Energies for debugging:
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array([[ 1.09205519e-06, -6.26479989e-07, 4.03125483e-07,
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1.08736474e-06],
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[-3.02722116e-06, -1.80253356e-07, 5.81384945e-08,
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-2.64165695e-06],
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[ 1.23873898e-07, -5.06619393e-07, 5.13892921e-07,
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1.62689471e-07]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-2.64165695e-06, 1.23873898e-07, 1.09205519e-06])
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Test J_xx = E(y,z) = E(z,y)
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-2.6416569513028827e-06 1.6268947133712035e-07
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================================================================================================================================================================
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Runtime information:
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Total runtime: 313.759723375 s
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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Initial setup: 0.11209495800000013 s
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Hamiltonian conversion and XC field extraction: 0.433 s
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Pair and site datastructure creatrions: 0.011 s
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k set cration and distribution: 0.023 s
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Rotating XC potential: 0.276 s
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Greens function inversion: 312.681 s
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Calculate energies and magnetic components: 0.224 s
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