================================================================================================================================================================ Input file: /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf Output file: ./Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle Number of nodes in the parallel cluster: 1 ================================================================================================================================================================ Cell [Ang]: [[ 3.79100000e+00 0.00000000e+00 0.00000000e+00] [-1.89550000e+00 3.28310231e+00 0.00000000e+00] [ 1.25954923e-15 2.18160327e-15 2.05700000e+01]] ================================================================================================================================================================ DFT axis: [0 0 1] Quantization axis and perpendicular rotation directions: [1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])] [0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])] [0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])] ================================================================================================================================================================ Parameters for the contour integral: Number of k points: 15 k point directions: xy Ebot: -13 Eset: 300 Esetp: 1000 ================================================================================================================================================================ Setup done. Elapsed time: 1.35647775 s ================================================================================================================================================================ Hamiltonian and exchange field rotated. Elapsed time: 1.7424465 s ================================================================================================================================================================ Site and pair dictionaries created. Elapsed time: 1.774876708 s ================================================================================================================================================================ k set created. Elapsed time: 1.79503 s ================================================================================================================================================================ Rotations done perpendicular to quantization axis. Elapsed time: 2.036713416 s ================================================================================================================================================================ Starting matrix inversions Total number of k points: 225 Number of energy samples per k point: 300 Total number of directions: 3 Total number of matrix inversions: 202500 The shape of the Hamiltonian and the Greens function is 84x84=7056 Memory taken by a single Hamiltonian is: 0.015625 KB Expected memory usage per matrix inversion: 0.5 KB Expected memory usage per k point for parallel inversion: 450.0 KB Expected memory usage on root node: 98.876953125 MB ================================================================================================================================================================ Calculated Greens functions. Elapsed time: 377.287089208 s ================================================================================================================================================================ Magnetic entities integrated. Pairs integrated. Magnetic parameters calculated. ##################################################################### GROGU OUTPUT ############################################################################# ================================================================================================================================================================ Input file: /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf Output file: ./Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle Number of nodes in the parallel cluster: 1 ================================================================================================================================================================ Cell [Ang]: [[ 3.79100000e+00 0.00000000e+00 0.00000000e+00] [-1.89550000e+00 3.28310231e+00 0.00000000e+00] [ 1.25954923e-15 2.18160327e-15 2.05700000e+01]] ================================================================================================================================================================ DFT axis: [0 0 1] Quantization axis and perpendicular rotation directions: [1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])] [0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])] [0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])] ================================================================================================================================================================ Parameters for the contour integral: Number of k points: 15 k point directions: xy Ebot: -13 Eset: 300 Esetp: 1000 ================================================================================================================================================================ Atomic information: ---------------------------------------------------------------------------------------------------------------------------------------------------------------- [atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz ---------------------------------------------------------------------------------------------------------------------------------------------------------------- [3]Fe(all) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032 [4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708 [5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109 ================================================================================================================================================================ Exchange [meV] ---------------------------------------------------------------------------------------------------------------------------------------------------------------- Magnetic entity1 Magnetic entity2 [i j k] d [Ang] ---------------------------------------------------------------------------------------------------------------------------------------------------------------- [3]Fe(all) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324 Isotropic: -40.87189112563518 DMI: [ 6.16487380e-03 3.16430556e-06 -1.59991820e-06] Symmetric-anisotropy: [-2.32043212e+00 2.53801348e-06 -1.08593736e-06 2.53801348e-06 -1.35046068e+00 7.74258719e-05 -1.08593736e-06 7.74258719e-05 3.67089280e+00] J: [-4.31923232e+01 2.53801348e-06 -1.08593736e-06 2.53801348e-06 -4.22223518e+01 7.74258719e-05 -1.08593736e-06 7.74258719e-05 -3.72009983e+01] Energies for debugging: array([[-3.62152318e-02, 6.08744793e-06, -6.24229967e-06, -3.59883911e-02], [-3.81867648e-02, -2.07836820e-09, 4.25024293e-09, -3.79283356e-02], [-4.84563126e-02, -4.13793168e-09, -9.38095273e-10, -4.84563108e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.03792834, -0.04845631, -0.03621523]) Test J_xx = E(y,z) = E(z,y) -0.03792833564278811 -0.0484563108453157 [3]Fe(all) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767 Isotropic: -62.028936345638364 DMI: [ 3.23051343e+00 -5.60964351e+00 5.89430234e-04] Symmetric-anisotropy: [ 0.90811936 0.04789656 -0.07353011 0.04789656 0.52317596 -0.03533139 -0.07353011 -0.03533139 -1.43129532] J: [-6.11208170e+01 4.78965641e-02 -7.35301053e-02 4.78965641e-02 -6.15057604e+01 -3.53313894e-02 -7.35301053e-02 -3.53313894e-02 -6.34602317e+01] Energies for debugging: array([[-6.37479933e-02, 3.26584482e-03, -3.19518204e-03, -6.41681572e-02], [-6.31724700e-02, 5.68317362e-03, -5.53611341e-03, -6.34538327e-02], [-5.88433636e-02, -4.73071338e-05, -4.84859943e-05, -5.87878012e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06345383, -0.05884336, -0.06374799]) Test J_xx = E(y,z) = E(z,y) -0.06345383273317398 -0.058787801246131074 [4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866 Isotropic: -64.1990652847126 DMI: [-3.36554719e+00 5.81679250e+00 5.98938514e-04] Symmetric-anisotropy: [ 0.9024007 0.05359252 0.07068773 0.05359252 0.51528204 0.03236462 0.07068773 0.03236462 -1.41768273] J: [-6.32966646e+01 5.35925196e-02 7.06877343e-02 5.35925196e-02 -6.36837832e+01 3.23646213e-02 7.06877343e-02 3.23646213e-02 -6.56167480e+01] Energies for debugging: array([[-6.58989484e-02, -3.39791181e-03, 3.33318257e-03, -6.63392511e-02], [-6.53345476e-02, -5.88748024e-03, 5.74610477e-03, -6.56271418e-02], [-6.10283154e-02, -5.29935811e-05, -5.41914581e-05, -6.09661874e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06562714, -0.06102832, -0.06589895]) Test J_xx = E(y,z) = E(z,y) -0.06562714176880605 -0.06096618740895869 [3]Fe(all) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075 Isotropic: -62.23514735929866 DMI: [-6.44473800e+00 3.69898564e-04 -5.24592826e-04] Symmetric-anisotropy: [ 2.91447198e-01 -1.04541004e-04 1.02420326e-04 -1.04541004e-04 1.23896201e+00 9.61259121e-02 1.02420326e-04 9.61259121e-02 -1.53040921e+00] J: [-6.19437002e+01 -1.04541004e-04 1.02420326e-04 -1.04541004e-04 -6.09961853e+01 9.61259121e-02 1.02420326e-04 9.61259121e-02 -6.37655566e+01] Energies for debugging: array([[-6.29770048e-02, -6.54086391e-03, 6.34861208e-03, -6.32308800e-02], [-6.45541084e-02, -4.72318891e-07, 2.67478238e-07, -6.50151564e-02], [-5.87614907e-02, -4.20051821e-07, 6.29133830e-07, -5.88722439e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06501516, -0.05876149, -0.062977 ]) Test J_xx = E(y,z) = E(z,y) -0.06501515642010514 -0.0588722439032051 [4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251 Isotropic: -64.40900602860754 DMI: [ 6.66852978e+00 -7.33794176e-04 -5.22013428e-04] Symmetric-anisotropy: [ 2.81831507e-01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05 1.23919957e+00 -9.79655745e-02 7.28304048e-05 -9.79655745e-02 -1.52103108e+00] J: [-6.41271745e+01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05 -6.31698065e+01 -9.79655745e-02 7.28304048e-05 -9.79655745e-02 -6.59300371e+01] Energies for debugging: array([[-6.51430169e-02, 6.76649535e-03, -6.57056420e-03, -6.54030961e-02], [-6.67170573e-02, 6.60963771e-07, -8.06624581e-07, -6.71939352e-02], [-6.09365168e-02, -4.22426970e-07, 6.21599885e-07, -6.10604139e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06719394, -0.06093652, -0.06514302]) Test J_xx = E(y,z) = E(z,y) -0.06719393518677816 -0.06106041385741498 [3]Fe(all) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373 Isotropic: -62.01268695598744 DMI: [ 3.25190510e+00 5.60946137e+00 -6.89689002e-05] Symmetric-anisotropy: [ 0.90589405 -0.04774783 0.07347635 -0.04774783 0.523936 -0.0317999 0.07347635 -0.0317999 -1.42983004] J: [-6.11067929e+01 -4.77478280e-02 7.34763489e-02 -4.77478280e-02 -6.14887510e+01 -3.17998960e-02 7.34763489e-02 -3.17998960e-02 -6.34425170e+01] Energies for debugging: array([[-6.37256875e-02, 3.28370499e-03, -3.22010520e-03, -6.41494027e-02], [-6.31593465e-02, -5.68293772e-03, 5.53598502e-03, -6.34406363e-02], [-5.88280992e-02, 4.76788591e-05, 4.78167969e-05, -5.87729495e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06344064, -0.0588281 , -0.06372569]) Test J_xx = E(y,z) = E(z,y) -0.06344063629910189 -0.058772949517250955 [4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064 Isotropic: -64.18749916411404 DMI: [-3.34143011e+00 -5.81613454e+00 -8.04864431e-05] Symmetric-anisotropy: [ 0.90467906 -0.05344778 -0.07078134 -0.05344778 0.5154147 0.03662271 -0.07078134 0.03662271 -1.42009377] J: [-6.32828201e+01 -5.34477814e-02 -7.07813383e-02 -5.34477814e-02 -6.36720845e+01 3.66227144e-02 -7.07813383e-02 3.66227144e-02 -6.56075929e+01] Energies for debugging: array([[-6.58936437e-02, -3.37805282e-03, 3.30480739e-03, -6.63310120e-02], [-6.53215421e-02, 5.88691588e-03, -5.74535321e-03, -6.56142142e-02], [-6.10131569e-02, 5.33672949e-05, 5.35282678e-05, -6.09514260e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06561421, -0.06101316, -0.06589364]) Test J_xx = E(y,z) = E(z,y) -0.06561421416763057 -0.06095142603633385 [4]Fe(2) [5]Fe(2) [-2 0 0] d [Ang] 5.951322298958084 Isotropic: 4.59955059881751 DMI: [ 0.3863217 0.8953163 -0.65738037] Symmetric-anisotropy: [-0.02046716 -0.0444248 -0.03977157 -0.0444248 0.43165605 -0.07442493 -0.03977157 -0.07442493 -0.41118888] J: [ 4.57908344 -0.0444248 -0.03977157 -0.0444248 5.03120664 -0.07442493 -0.03977157 -0.07442493 4.18836172] Energies for debugging: array([[ 0.00472963, 0.00046075, -0.0003119 , 0.00466184], [ 0.00364709, -0.00085554, 0.00093509, 0.0036577 ], [ 0.00540057, -0.00061296, 0.00070181, 0.00550046]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([0.0036577 , 0.00540057, 0.00472963]) Test J_xx = E(y,z) = E(z,y) 0.003657703314451758 0.005500463555586455 [4]Fe(2) [5]Fe(2) [-3 0 0] d [Ang] 9.638732176310562 Isotropic: -0.23103792475126567 DMI: [ 0.09123182 0.33044193 -0.36639877] Symmetric-anisotropy: [-0.08681631 0.00193669 -0.00538302 0.00193669 -0.07518869 -0.03449947 -0.00538302 -0.03449947 0.162005 ] J: [-0.31785424 0.00193669 -0.00538302 0.00193669 -0.30622661 -0.03449947 -0.00538302 -0.03449947 -0.06903292] Energies for debugging: array([[ 9.75938878e-06, 1.25731290e-04, -5.67323532e-05, -1.49392424e-04], [-1.47825232e-04, -3.25058913e-04, 3.35824948e-04, -2.23552488e-04], [-4.63060805e-04, -3.68335462e-04, 3.64462081e-04, -4.12155989e-04]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-2.23552488e-04, -4.63060805e-04, 9.75938878e-06]) Test J_xx = E(y,z) = E(z,y) -0.00022355248815234167 -0.00041215598873809247 ================================================================================================================================================================ Runtime information: Total runtime: 376.47007308300005 s ---------------------------------------------------------------------------------------------------------------------------------------------------------------- Initial setup: 0.10374624999999993 s Hamiltonian conversion and XC field extraction: 0.386 s Pair and site datastructure creatrions: 0.032 s k set cration and distribution: 0.020 s Rotating XC potential: 0.242 s Greens function inversion: 375.250 s Calculate energies and magnetic components: 0.436 s