================================================================================================================================================================ Input file: /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf Output file: ./Fe3GeTe2_benchmark_on_15k_300eset_orb_test.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: 1.162749041 s ================================================================================================================================================================ Hamiltonian and exchange field rotated. Elapsed time: 1.565606958 s ================================================================================================================================================================ Site and pair dictionaries created. Elapsed time: 1.599692791 s ================================================================================================================================================================ k set created. Elapsed time: 1.621649791 s ================================================================================================================================================================ Rotations done perpendicular to quantization axis. Elapsed time: 1.848495125 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: 341.658981125 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_test.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(1) -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(1) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324 Isotropic: 0.34783476777916644 DMI: [5.53740563e-04 1.42358020e-07 2.27549752e-08] Symmetric-anisotropy: [ 3.04085587e-04 6.89183595e-08 -2.49215900e-07 6.89183595e-08 -4.93936735e-04 5.24663366e-05 -2.49215900e-07 5.24663366e-05 1.89851148e-04] J: [ 3.48138853e-01 6.89183595e-08 -2.49215900e-07 6.89183595e-08 3.47340831e-01 5.24663366e-05 -2.49215900e-07 5.24663366e-05 3.48024619e-01] Energies for debugging: array([[ 3.46973270e-04, 5.01274226e-07, -6.06206899e-07, 3.50103963e-04], [ 3.49075968e-04, 1.06857880e-10, 3.91573921e-10, 3.51700101e-04], [ 3.44577700e-04, -4.61633843e-11, -9.16733348e-11, 3.44577606e-04]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([0.0003517 , 0.00034458, 0.00034697]) Test J_xx = E(y,z) = E(z,y) 0.000351700100715513 0.00034457760601775604 [3]Fe(1) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767 Isotropic: 0.2133083205964182 DMI: [ 9.77395336e-03 -1.71505848e-02 -2.50531184e-06] Symmetric-anisotropy: [ 0.00063826 -0.00205346 0.00155526 -0.00205346 0.00126536 0.00091559 0.00155526 0.00091559 -0.00190362] J: [ 0.21394658 -0.00205346 0.00155526 -0.00205346 0.21457368 0.00091559 0.00155526 0.00091559 0.2114047 ] Energies for debugging: array([[ 2.09552786e-04, 8.85836233e-06, -1.06895444e-05, 2.12830226e-04], [ 2.13256611e-04, 1.55953293e-05, -1.87058404e-05, 2.13948891e-04], [ 2.16317132e-04, 2.05095493e-06, 2.05596555e-06, 2.13944277e-04]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([0.00021395, 0.00021632, 0.00020955]) Test J_xx = E(y,z) = E(z,y) 0.0002139488907894629 0.0002139442771288117 [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(1) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075 Isotropic: 0.21288578271842049 DMI: [-2.00783982e-02 1.01211533e-06 1.05202503e-06] Symmetric-anisotropy: [ 2.14788484e-03 6.88789785e-07 -6.77046017e-07 6.88789785e-07 -3.60175342e-04 -1.77759079e-03 -6.77046017e-07 -1.77759079e-03 -1.78770950e-03] J: [ 2.15033668e-01 6.88789785e-07 -6.77046017e-07 6.88789785e-07 2.12525607e-01 -1.77759079e-03 -6.77046017e-07 -1.77759079e-03 2.11098073e-01] Energies for debugging: array([[ 2.12888094e-04, -1.83008074e-05, 2.18559890e-05, 2.12284870e-04], [ 2.09308053e-04, -3.35069315e-10, 1.68916135e-09, 2.12557778e-04], [ 2.12766345e-04, 3.63235247e-10, -1.74081482e-09, 2.17509557e-04]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([0.00021256, 0.00021277, 0.00021289]) Test J_xx = E(y,z) = E(z,y) 0.0002125577781844703 0.00021750955693244014 [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(1) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373 Isotropic: 0.21320567745060778 DMI: [9.89526228e-03 1.71523371e-02 5.08375662e-07] Symmetric-anisotropy: [ 0.00072503 0.0020527 -0.00155485 0.0020527 0.0009888 0.00102463 -0.00155485 0.00102463 -0.00171383] J: [ 0.21393071 0.0020527 -0.00155485 0.0020527 0.21419448 0.00102463 -0.00155485 0.00102463 0.21149184] Energies for debugging: array([[ 2.09743450e-04, 8.87062962e-06, -1.09198949e-05, 2.12089719e-04], [ 2.13240238e-04, -1.55974916e-05, 1.87071826e-05, 2.13932607e-04], [ 2.16299244e-04, -2.05219386e-06, -2.05321061e-06, 2.13928806e-04]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([0.00021393, 0.0002163 , 0.00020974]) Test J_xx = E(y,z) = E(z,y) 0.00021393260657957431 0.0002139288059246158 [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: 340.88071287500003 s ---------------------------------------------------------------------------------------------------------------------------------------------------------------- Initial setup: 0.11835845800000011 s Hamiltonian conversion and XC field extraction: 0.403 s Pair and site datastructure creatrions: 0.034 s k set cration and distribution: 0.022 s Rotating XC potential: 0.227 s Greens function inversion: 339.810 s Calculate energies and magnetic components: 0.266 s