From 4b3a6de6690695b262055ceac42d694c29c10c6b Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Thu, 7 Nov 2024 20:41:58 +0100 Subject: [PATCH] small difference in isotropic, could be a convergence thing, but otherwise it speaks for itself :) --- LATEST_RUN_ON_KOMONDOR_AND_GROGU_MATLAB | 268 ++++++++++++++++++++++++ 1 file changed, 268 insertions(+) create mode 100644 LATEST_RUN_ON_KOMONDOR_AND_GROGU_MATLAB diff --git a/LATEST_RUN_ON_KOMONDOR_AND_GROGU_MATLAB b/LATEST_RUN_ON_KOMONDOR_AND_GROGU_MATLAB new file mode 100644 index 0000000..92b3a78 --- /dev/null +++ b/LATEST_RUN_ON_KOMONDOR_AND_GROGU_MATLAB @@ -0,0 +1,268 @@ +Total charge: 39.93682211852279 +Total charge: 39.937913835302076 +Total charge: 40.012607110907126 +Magnetic entities integrated. +Pairs integrated. +Magnetic parameters calculated. +##################################################################### GROGU OUTPUT ############################################################################# +================================================================================================================================================================ +Input file: +./lat3_791/Fe3GeTe2.fdf +Output file: +./Fe3GeTe2_benchmark_on_100k_600eset_final_test.pickle +Number of nodes in the parallel cluster: 8 +================================================================================================================================================================ +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: 100 +k point directions: xy +Ebot: -15 +Eset: 600 +Esetp: 10000 +================================================================================================================================================================ +Atomic information: +---------------------------------------------------------------------------------------------------------------------------------------------------------------- +[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz +---------------------------------------------------------------------------------------------------------------------------------------------------------------- +[3]Fe(2) -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(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324 +Isotropic: -86.34442888188431 +DMI: [ 1.26959080e-01 -6.68807559e-04 -3.62770994e-07] +Symmetric-anisotropy: [ 6.77397756e-01 -8.36063246e-05 -7.29981887e-05 -8.36063246e-05 + 6.84252238e-01 -2.46503172e-04 -7.29981887e-05 -2.46503172e-04 + -1.36164999e+00] +J: [-8.56670311e+01 -8.36063246e-05 -7.29981887e-05 -8.36063246e-05 + -8.56601766e+01 -2.46503172e-04 -7.29981887e-05 -2.46503172e-04 + -8.77060789e+01] +Energies for debugging: +array([[-8.76976821e-02, 1.27205583e-04, -1.26712576e-04, + -8.78732914e-02], + [-8.77144756e-02, 7.41805748e-07, -5.95809371e-07, + -8.78869396e-02], + [-8.34470619e-02, 8.32435536e-08, 8.39690956e-08, + -8.34471227e-02]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.08788694, -0.08344706, -0.08769768]) +Test J_xx = E(y,z) = E(z,y) +-0.08788693955919667 -0.08344712269177329 + +[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767 +Isotropic: -42.135738635547185 +DMI: [ 1.14985913 -1.98675214 0.0109073 ] +Symmetric-anisotropy: [ 0.11829377 0.13803139 -0.06754341 0.13803139 -0.1258364 -0.04029948 + -0.06754341 -0.04029948 0.00754263] +J: [-4.20174449e+01 1.38031387e-01 -6.75434084e-02 1.38031387e-01 + -4.22615750e+01 -4.02994850e-02 -6.75434084e-02 -4.02994850e-02 + -4.21281960e+01] +Energies for debugging: +array([[-0.04223303, 0.00119016, -0.00110956, -0.04240784], + [-0.04202336, 0.0020543 , -0.00191921, -0.04207956], + [-0.04211531, -0.00012712, -0.00014894, -0.04195533]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.04207956, -0.04211531, -0.04223303]) +Test J_xx = E(y,z) = E(z,y) +-0.04207956278909725 -0.04195532693971167 + +[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866 +Isotropic: -42.13756331215063 +DMI: [-1.14605424 2.04251866 0.01090899] +Symmetric-anisotropy: [ 0.11988385 0.13803161 0.0551642 0.13803161 -0.12943909 0.03047108 + 0.0551642 0.03047108 0.00955523] +J: [-4.20176795e+01 1.38031610e-01 5.51641982e-02 1.38031610e-01 + -4.22670024e+01 3.04710785e-02 5.51641982e-02 3.04710785e-02 + -4.21280081e+01] +Energies for debugging: +array([[-0.04223534, -0.00117653, 0.00111558, -0.04241802], + [-0.04202068, -0.00209768, 0.00198735, -0.04207936], + [-0.04211599, -0.00012712, -0.00014894, -0.041956 ]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.04207936, -0.04211599, -0.04223534]) +Test J_xx = E(y,z) = E(z,y) +-0.04207935696294549 -0.0419560019581248 + +[3]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075 +Isotropic: -42.14772703529168 +DMI: [-2.31377877e+00 1.31005845e-03 -1.17939618e-02] +Symmetric-anisotropy: [-2.67391508e-01 -2.42945028e-04 9.46271135e-04 -2.42945028e-04 + 2.59883170e-01 7.17582186e-02 9.46271135e-04 7.17582186e-02 + 7.50833764e-03] +J: [-4.24151185e+01 -2.42945028e-04 9.46271135e-04 -2.42945028e-04 + -4.18878439e+01 7.17582186e-02 9.46271135e-04 7.17582186e-02 + -4.21402187e+01] +Energies for debugging: +array([[-4.18938511e-02, -2.38553699e-03, 2.24202055e-03, + -4.18980295e-02], + [-4.23865863e-02, -2.25632958e-06, 3.63787311e-07, + -4.26334620e-02], + [-4.18776582e-02, -1.15510168e-05, 1.20369068e-05, + -4.21967751e-02]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.04263346, -0.04187766, -0.04189385]) +Test J_xx = E(y,z) = E(z,y) +-0.04263346199013239 -0.04219677509632287 + +[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251 +Isotropic: -42.145453555729674 +DMI: [ 2.31622405e+00 1.01134560e-03 -1.17956355e-02] +Symmetric-anisotropy: [-2.65342856e-01 -2.43008373e-04 3.22482902e-04 -2.43008373e-04 + 2.58475375e-01 -7.16741491e-02 3.22482902e-04 -7.16741491e-02 + 6.86748114e-03] +J: [-4.24107964e+01 -2.43008373e-04 3.22482902e-04 -2.43008373e-04 + -4.18869782e+01 -7.16741491e-02 3.22482902e-04 -7.16741491e-02 + -4.21385861e+01] +Energies for debugging: +array([[-4.18915056e-02, 2.38789820e-03, -2.24454990e-03, + -4.18956238e-02], + [-4.23856665e-02, -1.33382850e-06, 6.88862698e-07, + -4.26241428e-02], + [-4.18783326e-02, -1.15526271e-05, 1.20386439e-05, + -4.21974500e-02]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.04262414, -0.04187833, -0.04189151]) +Test J_xx = E(y,z) = E(z,y) +-0.0426241428261591 -0.04219744999692707 + +[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835414446413725 +Isotropic: -42.129623558740505 +DMI: [1.14621946e+00 1.98931941e+00 8.94174395e-04] +Symmetric-anisotropy: [ 0.11573153 -0.13810044 0.06662932 -0.13810044 -0.12877265 -0.03057518 + 0.06662932 -0.03057518 0.01304111] +J: [-4.20138920e+01 -1.38100436e-01 6.66293166e-02 -1.38100436e-01 + -4.22583962e+01 -3.05751769e-02 6.66293166e-02 -3.05751769e-02 + -4.21165824e+01] +Energies for debugging: +array([[-0.04221921, 0.00117679, -0.00111564, -0.04240089], + [-0.04201396, -0.00205595, 0.00192269, -0.04207138], + [-0.0421159 , 0.00013899, 0.00013721, -0.0419564 ]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.04207138, -0.0421159 , -0.04221921]) +Test J_xx = E(y,z) = E(z,y) +-0.04207138043334055 -0.04195640361455671 + +[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064 +Isotropic: -42.12730921546265 +DMI: [-1.14743982e+00 -2.03983518e+00 8.95442025e-04] +Symmetric-anisotropy: [ 0.11306029 -0.13810087 -0.05589985 -0.13810087 -0.12635809 0.04017865 + -0.05589985 0.04017865 0.0132978 ] +J: [-4.20142489e+01 -1.38100866e-01 -5.58998501e-02 -1.38100866e-01 + -4.22536673e+01 4.01786543e-02 -5.58998501e-02 4.01786543e-02 + -4.21140114e+01] +Energies for debugging: +array([[-0.04221703, -0.00118762, 0.00110726, -0.04239074], + [-0.04201099, 0.00209574, -0.00198394, -0.04207141], + [-0.04211659, 0.000139 , 0.00013721, -0.04195709]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.04207141, -0.04211659, -0.04221703]) +Test J_xx = E(y,z) = E(z,y) +-0.04207140711748633 -0.04195709073578825 + +[4]Fe(2) [5]Fe(2) [-2 0 0] d [Ang] 5.951322298958084 +Isotropic: -1.8232451301996326 +DMI: [ 0.02705666 0.33317704 -0.59092579] +Symmetric-anisotropy: [ 0.13387827 0.05652754 0.02339254 0.05652754 -0.12675634 -0.0364858 + 0.02339254 -0.0364858 -0.00712192] +J: [-1.68936686 0.05652754 0.02339254 0.05652754 -1.95000147 -0.0364858 + 0.02339254 -0.0364858 -1.83036705] +Energies for debugging: +array([[-1.84775366e-03, 6.35424602e-05, 9.42913717e-06, + -2.05719754e-03], + [-1.81298045e-03, -3.56569571e-04, 3.09784500e-04, + -1.78595999e-03], + [-1.84280541e-03, -6.47453327e-04, 5.34398256e-04, + -1.59277373e-03]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([-0.00178596, -0.00184281, -0.00184775]) +Test J_xx = E(y,z) = E(z,y) +-0.0017859599945927644 -0.0015927737292729515 + +[4]Fe(2) [5]Fe(2) [-3 0 0] d [Ang] 9.638732176310562 +Isotropic: 0.08415238341059932 +DMI: [ 0.02765926 -0.01193683 -0.08860892] +Symmetric-anisotropy: [-0.01463505 -0.02335298 -0.0115624 -0.02335298 0.01019026 -0.00490545 + -0.0115624 -0.00490545 0.00444478] +J: [ 0.06951734 -0.02335298 -0.0115624 -0.02335298 0.09434264 -0.00490545 + -0.0115624 -0.00490545 0.08859717] +Energies for debugging: +array([[ 7.78485206e-05, 3.25647165e-05, -2.27538126e-05, + 1.23484184e-04], + [ 9.93458145e-05, 2.34992299e-05, -3.74434418e-07, + 6.87808473e-05], + [ 6.52011050e-05, -6.52559373e-05, 1.11961900e-04, + 7.02538287e-05]]) +J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) +array([6.87808473e-05, 6.52011050e-05, 7.78485206e-05]) +Test J_xx = E(y,z) = E(z,y) +6.878084728235458e-05 7.025382868651086e-05 + +================================================================================================================================================================ +Runtime information: +Total runtime: 3558.681470017007 s +---------------------------------------------------------------------------------------------------------------------------------------------------------------- +Initial setup: 1.776719820976723 s +Hamiltonian conversion and XC field extraction: 0.413 s +Pair and site datastructure creatrions: 0.008 s +k set cration and distribution: 0.047 s +Rotating XC potential: 0.284 s +Greens function inversion: 3555.639 s +Calculate energies and magnetic components: 0.515 s + +k loop: 0%| | 0/1250 [00:00