From 61dff0c76297380775055554477a2b9c4bad91b3 Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Thu, 7 Nov 2024 10:40:53 +0100 Subject: [PATCH] test outputs --- ...eTe2_benchmark_on_15k_300eset_orb_test.log | 249 +++++++++++++++ ...2_benchmark_on_15k_300eset_orb_test.pickle | Bin 0 -> 7519 bytes ...Te2_benchmark_on_15k_300eset_orb_test2.log | 283 +++++++++++++++++ ..._benchmark_on_15k_300eset_orb_test2.pickle | Bin 0 -> 7774 bytes ...Te2_benchmark_on_15k_300eset_orb_test3.log | 288 ++++++++++++++++++ ..._benchmark_on_15k_300eset_orb_test3.pickle | Bin 0 -> 7520 bytes temp.txt | 199 ++++++++++++ 7 files changed, 1019 insertions(+) create mode 100644 Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle create mode 100644 Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle create mode 100644 Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.log create mode 100644 Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.pickle create mode 100644 temp.txt diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log index 6088878..f54a424 100644 --- a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log +++ b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log @@ -30,3 +30,252 @@ 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 diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle new file mode 100644 index 0000000000000000000000000000000000000000..caec7936f2781c39778cc84a8d97d2741b32013f GIT binary patch literal 7519 zcmcgx30MDzRLxb$*N#P|sE?dM$1To@7DO+OaC5{sb#B8qA 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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 diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle new file mode 100644 index 0000000000000000000000000000000000000000..776b91616813a88a886b363f6f618a6987d1c218 GIT binary patch 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