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.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: 20 k point directions: xy Ebot: -13 Eset: 100 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: -61.498296406506675 DMI: [-9.32930006e-01 -6.96988637e-04 -1.36689594e-06] Symmetric-anisotropy: [ 3.64026416e-01 -9.75305726e-05 1.03837928e-05 -9.75305726e-05 2.98408661e+00 -2.59876808e-05 1.03837928e-05 -2.59876808e-05 -3.34811302e+00] J: [-6.11342700e+01 -9.75305726e-05 1.03837928e-05 -9.75305726e-05 -5.85142098e+01 -2.59876808e-05 1.03837928e-05 -2.59876808e-05 -6.48464094e+01] Energies for debugging: array([[-6.21997924e-02, -9.32904018e-04, 9.32955993e-04, -6.14479990e-02], [-6.74930265e-02, 6.86604844e-07, -7.07372430e-07, -6.66882231e-02], [-5.55804206e-02, 9.61636767e-08, 9.88974686e-08, -5.55803169e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06668822, -0.05558042, -0.06219979]) Test J_xx = E(y,z) = E(z,y) -0.06668822305594396 -0.055580316925466514 [3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767 Isotropic: -60.54618555554936 DMI: [ 3.78486756e+00 -6.14165405e+00 5.59099134e-04] Symmetric-anisotropy: [ 0.20417082 0.07119707 -0.09312132 0.07119707 0.01235531 -0.04251649 -0.09312132 -0.04251649 -0.21652613] J: [-6.03420147e+01 7.11970660e-02 -9.31213222e-02 7.11970660e-02 -6.05338303e+01 -4.25164858e-02 -9.31213222e-02 -4.25164858e-02 -6.07627117e+01] Energies for debugging: array([[-6.08726017e-02, 3.82738404e-03, -3.74235107e-03, -6.11758535e-02], [-6.06528217e-02, 6.23477538e-03, -6.04853273e-03, -6.08746935e-02], [-5.98918070e-02, -7.06379668e-05, -7.17561651e-05, -5.98093360e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06087469, -0.05989181, -0.0608726 ]) Test J_xx = E(y,z) = E(z,y) -0.06087469345892933 -0.05980933600539501 [4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866 Isotropic: -60.54212757392337 DMI: [-3.79967167e+00 6.15419703e+00 5.59764090e-04] Symmetric-anisotropy: [ 0.20573682 0.0711945 0.08981327 0.0711945 0.0059668 0.03643624 0.08981327 0.03643624 -0.21170362] J: [-6.03363908e+01 7.11945020e-02 8.98132684e-02 7.11945020e-02 -6.05361608e+01 3.64362362e-02 8.98132684e-02 3.64362362e-02 -6.07538312e+01] Energies for debugging: array([[-6.08690792e-02, -3.83610790e-03, 3.76323543e-03, -6.11804573e-02], [-6.06385832e-02, -6.24401030e-03, 6.06438376e-03, -6.08633835e-02], [-5.98918643e-02, -7.06347379e-05, -7.17542661e-05, -5.98093980e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06086338, -0.05989186, -0.06086908]) Test J_xx = E(y,z) = E(z,y) -0.0608633834990491 -0.059809398001364436 [3]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075 Isotropic: -60.53930274234898 DMI: [-7.20262359e+00 3.30922312e-04 -5.12682125e-04] Symmetric-anisotropy: [-4.62470099e-02 -1.05109909e-04 1.11455444e-04 -1.05109909e-04 2.54462404e-01 1.15662485e-01 1.11455444e-04 1.15662485e-01 -2.08215394e-01] J: [-6.05855498e+01 -1.05109909e-04 1.11455444e-04 -1.05109909e-04 -6.02848403e+01 1.15662485e-01 1.11455444e-04 1.15662485e-01 -6.07475181e+01] Energies for debugging: array([[-6.06216770e-02, -7.31828608e-03, 7.08696111e-03, -6.08002127e-02], [-6.08733593e-02, -4.42377757e-07, 2.19466868e-07, -6.12370668e-02], [-5.97694679e-02, -4.07572216e-07, 6.17792035e-07, -5.99340327e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06123707, -0.05976947, -0.06062168]) Test J_xx = E(y,z) = E(z,y) -0.061237066792013795 -0.05993403271250145 [4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251 Isotropic: -60.54260994469562 DMI: [ 7.20261281e+00 -7.79978899e-04 -5.10345027e-04] Symmetric-anisotropy: [-4.49940133e-02 -1.04644259e-04 1.76885445e-05 -1.04644259e-04 2.57575083e-01 -1.15643556e-01 1.76885445e-05 -1.15643556e-01 -2.12581070e-01] J: [-6.05876040e+01 -1.04644259e-04 1.76885445e-05 -1.04644259e-04 -6.02850349e+01 -1.15643556e-01 1.76885445e-05 -1.15643556e-01 -6.07551910e+01] Energies for debugging: array([[-6.06219750e-02, 7.31825637e-03, -7.08696926e-03, -6.08004936e-02], [-6.08884070e-02, 7.62290354e-07, -7.97667443e-07, -6.12410736e-02], [-5.97695761e-02, -4.05700767e-07, 6.14989286e-07, -5.99341343e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06124107, -0.05976958, -0.06062198]) Test J_xx = E(y,z) = E(z,y) -0.06124107359965607 -0.059934134316324196 [3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373 Isotropic: -60.53142529259683 DMI: [ 3.79939696e+00 6.14174265e+00 -4.60077462e-05] Symmetric-anisotropy: [ 0.2042796 -0.07107711 0.09303406 -0.07107711 0.01020684 -0.03654049 0.09303406 -0.03654049 -0.21448644] J: [-6.03271457e+01 -7.10771078e-02 9.30340570e-02 -7.10771078e-02 -6.05212185e+01 -3.65404867e-02 9.30340570e-02 -3.65404867e-02 -6.07459117e+01] Energies for debugging: array([[-6.08543628e-02, 3.83593745e-03, -3.76285647e-03, -6.11652643e-02], [-6.06374606e-02, -6.23477670e-03, 6.04870859e-03, -6.08592084e-02], [-5.98771726e-02, 7.10311000e-05, 7.11231155e-05, -5.97950830e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06085921, -0.05987717, -0.06085436]) Test J_xx = E(y,z) = E(z,y) -0.06085920839939711 -0.059795082988255574 [4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064 Isotropic: -60.52706082282313 DMI: [-3.78470017e+00 -6.15374066e+00 -4.69844827e-05] Symmetric-anisotropy: [ 0.2054248 -0.07107452 -0.08989469 -0.07107452 0.00801517 0.04261804 -0.08989469 0.04261804 -0.21343998] J: [-6.03216360e+01 -7.10745234e-02 -8.98946890e-02 -7.10745234e-02 -6.05190457e+01 4.26180387e-02 -8.98946890e-02 4.26180387e-02 -6.07405008e+01] Energies for debugging: array([[-6.08579041e-02, -3.82731821e-03, 3.74208213e-03, -6.11607909e-02], [-6.06230975e-02, 6.24363535e-03, -6.06384598e-03, -6.08480575e-02], [-5.98773004e-02, 7.10275389e-05, 7.11215079e-05, -5.97952145e-02]]) J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) array([-0.06084806, -0.0598773 , -0.0608579 ]) Test J_xx = E(y,z) = E(z,y) -0.060848057523824294 -0.05979521451219277 ================================================================================================================================================================ Runtime information: Total runtime: 264.50463125 s ---------------------------------------------------------------------------------------------------------------------------------------------------------------- Initial setup: 0.17141095800000006 s Hamiltonian conversion and XC field extraction: 1.047 s Pair and site datastructure creatrions: 0.036 s k set cration and distribution: 0.029 s Rotating XC potential: 0.329 s Greens function inversion: 262.683 s Calculate energies and magnetic components: 0.209 s