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output of run with multiple pairs and single pair to check if there is mixing of pairs in the code somehow --> the output of a single pair is the same, when there are multiple pairs

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class-solution
Daniel Pozsar 3 months ago
parent cdec373d0e
commit 9769e76c5d
1 changed files with 119 additions and 196 deletions
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315
test.ipynb
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@ -36,7 +36,7 @@
"outputs": [], "outputs": [],
"source": [ "source": [
"# this cell mimicks an input file\n", "# this cell mimicks an input file\n",
"fdf = sisl.get_sile(\"./Jij_for_Marci_6p45ang/CrBr.fdf\") # ./lat3_791/Fe3GeTe2.fdf\n", "fdf = sisl.get_sile(\"./lat3_791/Fe3GeTe2.fdf\") # ./Jij_for_Marci_6p45ang/CrBr.fdf\n",
"# this information needs to be given at the input!!\n", "# this information needs to be given at the input!!\n",
"scf_xcf_orientation = np.array([0, 0, 1]) # z\n", "scf_xcf_orientation = np.array([0, 0, 1]) # z\n",
"# list of reference directions for around which we calculate the derivatives\n", "# list of reference directions for around which we calculate the derivatives\n",
@ -49,27 +49,26 @@
" dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),\n", " dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),\n",
"]\n", "]\n",
"\n", "\n",
"\"\"\"\n", "\n",
"# human readable definition of magnetic entities ./lat3_791/Fe3GeTe2.fdf\n", "# human readable definition of magnetic entities ./lat3_791/Fe3GeTe2.fdf\n",
"magnetic_entities = [\n", "magnetic_entities = [\n",
" dict(atom=3, l=2),\n", " dict(atom=3, l=2),\n",
" dict(atom=4, l=2),\n", " # dict(atom=4, l=2),\n",
" dict(atom=5, l=2),\n", " dict(atom=5, l=2),\n",
" dict(\n", " # dict(atom=[3, 4],),\n",
" atom=[3, 4],\n",
" ),\n",
"]\n", "]\n",
"# pair information ./lat3_791/Fe3GeTe2.fdf\n", "# pair information ./lat3_791/Fe3GeTe2.fdf\n",
"pairs = [\n", "pairs = [\n",
" dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV\n", " # isotropic should be -82 meV\n",
" dict(\n", " dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])),\n",
" ai=0, aj=2, Ruc=np.array([0, 0, 0])\n", " # these should all be around -41.9 in the isotropic part\n",
" ), # these should all be around -41.9 in the isotropic part\n", " # dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])),\n",
" dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),\n", " # dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),\n",
" dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),\n", " # dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),\n",
" dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),\n", " # dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),\n",
"] \"\"\"\n", "]\n",
"\n", "\n",
"\"\"\"\n",
"# human readable definition of magnetic entities ./Jij_for_Marci_6p45ang/CrBr.fdf\n", "# human readable definition of magnetic entities ./Jij_for_Marci_6p45ang/CrBr.fdf\n",
"magnetic_entities = [\n", "magnetic_entities = [\n",
" dict(atom=0, l=2),\n", " dict(atom=0, l=2),\n",
@ -90,13 +89,13 @@
" dict(ai=0, aj=1, Ruc=np.array([0, 1, 0])),\n", " dict(ai=0, aj=1, Ruc=np.array([0, 1, 0])),\n",
" dict(ai=0, aj=2, Ruc=np.array([0, 1, 0])),\n", " dict(ai=0, aj=2, Ruc=np.array([0, 1, 0])),\n",
"]\n", "]\n",
"\n", "\"\"\"\n",
"\n", "\n",
"# Brilloun zone sampling and Green function contour integral\n", "# Brilloun zone sampling and Green function contour integral\n",
"kset = 20\n", "kset = 20\n",
"kdirs = \"xy\"\n", "kdirs = \"xy\"\n",
"ebot = -30\n", "ebot = -30\n",
"eset = 100\n", "eset = 50\n",
"esetp = 10000\n", "esetp = 10000\n",
"\n", "\n",
"\n", "\n",
@ -475,9 +474,9 @@
"Number of nodes in the parallel cluster: 1\n", "Number of nodes in the parallel cluster: 1\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"Cell [Ang]: \n", "Cell [Ang]: \n",
"[[ 6.47 0. 0. ]\n", "[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]\n",
" [-3.235 5.60318436 0. ]\n", " [-1.89550000e+00 3.28310231e+00 0.00000000e+00]\n",
" [ 0. 0. 29.999449 ]]\n", " [ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"DFT axis: \n", "DFT axis: \n",
"[0 0 1]\n", "[0 0 1]\n",
@ -486,221 +485,152 @@
"[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]\n", "[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]\n",
"[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]\n", "[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"number of k points: 4\n", "number of k points: 20\n",
"k point directions: xy\n", "k point directions: xy\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"Parameters for the contour integral:\n", "Parameters for the contour integral:\n",
"Ebot: -30\n", "Ebot: -30\n",
"Eset: 100\n", "Eset: 50\n",
"Esetp: 10000\n", "Esetp: 10000\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"Atomic informations: \n", "Atomic informations: \n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz\n", "[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz\n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"[0]Cr(2) 0.025224941687312104 -0.014371429816522993 -0.020792425897793128\n", "[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032\n",
"\n", "\n",
"[1]Cr(2) 3.2508367285399955 1.8478445793345957 -0.02082986959108256\n", "[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708\n",
"\n", "\n",
"[2]Br(2) 2.1053343349045215 0.10721337338160676 -1.471910834765145\n", "[5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109\n",
"\n",
"[3]Fe(all) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032\n",
"[4]Fe(all) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708\n",
"\n", "\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"Exchange [meV]\n", "Exchange [meV]\n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"Magnetic entity1 Magnetic entity2 [i j k] d [Ang]\n", "Magnetic entity1 Magnetic entity2 [i j k] d [Ang]\n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"[0]Cr(2) [1]Cr(2) [0 0 0] d [Ang] Not yet.\n", "[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 15.91078131425419\n", "Isotropic: -63.511236909297565\n",
"DMI: [-3.16312278e-05 1.94021443e-05 -1.65972633e-04]\n", "DMI: [-9.32966923e-01 -8.92579299e-04 -2.04258659e-06]\n",
"Symmetric-anisotropy: [-0.03896181 -0.01392426 -0.07639227 0.05293223 -0.08712209]\n", "Symmetric-anisotropy: [-3.33948782e+00 1.29796666e+00 6.90431275e-04 -8.11057566e-04\n",
"Energies for debugging: \n", " -5.49031203e-06]\n",
"array([[ 1.58968571e-02, 8.70904601e-05, 8.71537225e-05,\n",
" 1.59636674e-02],\n",
" [ 1.58999738e-02, -5.29322330e-05, -5.28934287e-05,\n",
" 1.58718195e-02],\n",
" [ 1.59589510e-02, 7.62263019e-05, 7.65582472e-05,\n",
" 1.58707914e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([0.01587182, 0.01595895, 0.01589686])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"0.015871819503030533 0.015870791381430095\n",
"\n",
"[0]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.14694676346924165\n",
"DMI: [ 8.01967166e-05 8.29086493e-04 -9.27235617e-05]\n",
"Symmetric-anisotropy: [ 2.66339812e-05 -4.77282294e-06 -6.60708923e-06 8.03002228e-04\n",
" -2.98623982e-06]\n",
"Energies for debugging: \n",
"array([[ 1.46941991e-04, 8.31829565e-08, -7.72104768e-08,\n",
" 1.46924902e-04],\n",
" [ 1.46982775e-04, -8.03002228e-07, 8.55170759e-07,\n",
" 1.46973397e-04],\n",
" [ 1.46942514e-04, -8.61164724e-08, 9.93306509e-08,\n",
" 1.46901824e-04]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([0.00014697, 0.00014694, 0.00014694])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"0.00014697339745047312 0.00014690182371456808\n",
"\n",
"[1]Cr(2) [2]Br(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.146966596490555\n",
"DMI: [ 7.83469069e-04 -3.25183011e-04 9.29353203e-05]\n",
"Symmetric-anisotropy: [-1.73027923e-05 1.26068464e-05 -2.08606748e-05 -2.97793770e-04\n",
" 3.14336799e-07]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[ 1.46979203e-04, 7.83154732e-07, -7.83783406e-07,\n", "array([[-6.22132703e-02, -9.32961433e-04, 9.32972414e-04,\n",
" 1.46971292e-04],\n", " -6.14697157e-02],\n",
" [ 1.46912608e-04, 2.97793770e-07, -3.52572253e-07,\n", " [-6.75757803e-02, 8.11057566e-07, -9.74101032e-07,\n",
" 1.46949294e-04],\n", " -6.68507247e-02],\n",
" [ 1.46905570e-04, 1.13795995e-07, -7.20746454e-08,\n", " [-5.36159327e-02, -6.92473862e-07, -6.88388688e-07,\n",
" 1.46914411e-04]])\n", " -5.36168088e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([0.00014695, 0.00014691, 0.00014698])\n", "array([-0.06685072, -0.05361593, -0.06221327])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"0.00014694929369829223 0.00014691441062702917\n", "-0.0668507247298092 -0.05361680878933305\n",
"\n", "####################################################################################################################\n",
"[0]Cr(2) [1]Cr(2) [1 0 0] d [Ang] Not yet.\n", "# This is from a different run\n",
"Isotropic: 0.09111814992141927\n", "[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"DMI: [0.03377305 0.0340363 0.00964244]\n", "Isotropic: -63.511236909297565\n",
"Symmetric-anisotropy: [-0.00291957 0.0031014 -0.0021492 0.03416682 0.0051237 ]\n", "DMI: [-9.32966923e-01 -8.92579299e-04 -2.04258659e-06]\n",
"Energies for debugging: \n", "Symmetric-anisotropy: [-3.33948782e+00 1.29796666e+00 6.90431275e-04 -8.11057566e-04\n",
"array([[ 9.42195473e-05, 2.86493440e-05, -3.88967487e-05,\n", " -5.49031203e-06]\n",
" 9.09363256e-05],\n",
" [ 9.41093226e-05, -3.41668178e-05, 3.39057913e-05,\n",
" 8.81985768e-05],\n",
" [ 9.14933866e-05, 1.17916416e-05, -7.49323868e-06,\n",
" 8.86473282e-05]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([8.81985768e-05, 9.14933866e-05, 9.42195473e-05])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"8.819857682132204e-05 8.8647328224418e-05\n",
"\n",
"[0]Cr(2) [2]Br(2) [1 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.00023346314999400802\n",
"DMI: [-0.0002294 -0.0002349 -0.00020879]\n",
"Symmetric-anisotropy: [-1.12556482e-05 1.43988058e-05 -1.55475448e-06 -2.34959571e-04\n",
" 6.19663196e-06]\n",
"Energies for debugging: \n",
"array([[ 2.47861956e-07, -2.35597865e-07, 2.23204601e-07,\n",
" 2.30319992e-07],\n",
" [ 2.10261125e-07, 2.34959571e-07, -2.34837442e-07,\n",
" 2.22207502e-07],\n",
" [ 2.12323581e-07, -2.07238961e-07, 2.10348470e-07,\n",
" 2.07858965e-07]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([2.22207502e-07, 2.12323581e-07, 2.47861956e-07])\n",
"Test J_xx = E(y,z) = E(z,y)\n",
"2.2220750178916023e-07 2.078589648170586e-07\n",
"\n",
"[0]Cr(2) [1]Cr(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.09111258017019819\n",
"DMI: [-0.03378783 -0.03403353 -0.0096277 ]\n",
"Symmetric-anisotropy: [-0.00291741 0.00310155 -0.00214665 -0.03390027 0.00512057]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[ 9.42141309e-05, -3.89083994e-05, 2.86672518e-05,\n", "array([[-6.22132703e-02, -9.32961433e-04, 9.32972414e-04,\n",
" 9.09284386e-05],\n", " -6.14697157e-02],\n",
" [ 9.41042657e-05, 3.39002650e-05, -3.41667971e-05,\n", " [-6.75757803e-02, 8.11057566e-07, -9.74101032e-07,\n",
" 8.81951711e-05],\n", " -6.68507247e-02],\n",
" [ 9.14629700e-05, -7.48105019e-06, 1.17743519e-05,\n", " [-5.36159327e-02, -6.92473862e-07, -6.88388688e-07,\n",
" 8.86174723e-05]])\n", " -5.36168088e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([8.81951711e-05, 9.14629700e-05, 9.42141309e-05])\n", "array([-0.06685072, -0.05361593, -0.06221327])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"8.819517110814147e-05 8.861747229207156e-05\n", "-0.0668507247298092 -0.05361680878933305\n",
"\n", "####################################################################################################################\n",
"[0]Cr(2) [2]Br(2) [-1 0 0] d [Ang] Not yet.\n", "[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: 0.0002516119318884681\n", "Isotropic: -60.982930301608\n",
"DMI: [0.0002271 0.00022722 0.00023639]\n", "DMI: [ 3.78506176e+00 -6.13838308e+00 3.59037036e-03]\n",
"Symmetric-anisotropy: [ 8.12786238e-06 -1.33724299e-05 2.28353801e-06 2.31211900e-04\n", "Symmetric-anisotropy: [ 0.08076008 0.11287844 0.07106945 -6.23149871 -0.0424978 ]\n",
" -2.16488405e-06]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[ 2.38239502e-07, 2.29269073e-07, -2.24939305e-07,\n", "array([[-6.08700519e-02, 3.82755956e-03, -3.74256396e-03,\n",
" 2.56856499e-07],\n", " -6.11765688e-02],\n",
" [ 2.77408158e-07, -2.31211900e-07, 2.23219979e-07,\n", " [-6.06451611e-02, 6.23149871e-03, -6.04526746e-03,\n",
" 2.59739794e-07],\n", " -6.09021702e-02],\n",
" [ 2.73816864e-07, 2.34111415e-07, -2.38678491e-07,\n", " [-5.98973147e-02, -6.74790753e-05, -7.46598160e-05,\n",
" 2.71887108e-07]])\n", " -5.98149915e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([2.59739794e-07, 2.73816864e-07, 2.38239502e-07])\n", "array([-0.06090217, -0.05989731, -0.06087005])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"2.5973979426862243e-07 2.718871078150382e-07\n", "-0.06090217021953539 -0.059814991464384966\n",
"\n", "####################################################################################################################\n",
"[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.\n", "# This is from a different run\n",
"Isotropic: -0.13657014924460614\n", "[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"DMI: [ 0.00026859 -0.00029338 -0.0001818 ]\n", "Isotropic: -60.982930301608\n",
"Symmetric-anisotropy: [-0.00104734 0.00154555 -0.00046486 -0.00072287 0.00087507]\n", "DMI: [ 3.78506176e+00 -6.13838308e+00 3.59037036e-03]\n",
"Symmetric-anisotropy: [ 0.08076008 0.11287844 0.07106945 -6.23149871 -0.0424978 ]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[-1.35024601e-04, -6.06475771e-07, -1.14365755e-06,\n", "array([[-6.08700519e-02, 3.82755956e-03, -3.74256396e-03,\n",
" -1.37068359e-04],\n", " -6.11765688e-02],\n",
" [-1.34947686e-04, 7.22871593e-07, 1.36112752e-07,\n", " [-6.06451611e-02, 6.23149871e-03, -6.04526746e-03,\n",
" -1.37617487e-04],\n", " -6.09021702e-02],\n",
" [-1.36691877e-04, 2.83065496e-07, 6.46663000e-07,\n", " [-5.98973147e-02, -6.74790753e-05, -7.46598160e-05,\n",
" -1.37228934e-04]])\n", " -5.98149915e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.00013762, -0.00013669, -0.00013502])\n", "array([-0.06090217, -0.05989731, -0.06087005])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"-0.00013761748740593208 -0.00013722893403347796\n", "-0.06090217021953539 -0.059814991464384966\n",
"\n", "####################################################################################################################\n",
"[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.\n", "[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n",
"Isotropic: -0.00010028627777987032\n", "Isotropic: -60.97738429102214\n",
"DMI: [-8.54009417e-05 -1.21477411e-04 -8.32475011e-05]\n", "DMI: [-3.79945963e+00 6.15244494e+00 3.58990840e-03]\n",
"Symmetric-anisotropy: [ 1.89621993e-05 -7.40845210e-06 6.91965022e-07 -1.13803644e-04\n", "Symmetric-anisotropy: [0.09125387 0.11162376 0.07106826 6.24185638 0.03636701]\n",
" -7.00808812e-06]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[-1.07694730e-07, -7.83928536e-08, 9.24090298e-08,\n", "array([[-6.08657605e-02, -3.83582664e-03, 3.76309262e-03,\n",
" -1.11840025e-07],\n", " -6.11802619e-02],\n",
" [-8.13196124e-08, 1.13803644e-07, -1.29151178e-07,\n", " [-6.06341379e-02, -6.24185638e-03, 6.06303351e-03,\n",
" -8.13240785e-08],\n", " -6.08861304e-02],\n",
" [-1.76542958e-07, -8.39394661e-08, 8.25555360e-08,\n", " [-5.98973587e-02, -6.74783547e-05, -7.46581715e-05,\n",
" -1.76140161e-07]])\n", " -5.98150413e-02]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-8.13240785e-08, -1.76542958e-07, -1.07694730e-07])\n", "array([-0.06088613, -0.05989736, -0.06086576])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"-8.132407846090182e-08 -1.7614016112304844e-07\n", "-0.06088613041916854 -0.05981504131171201\n",
"\n", "\n",
"[0]Cr(2) [1]Cr(2) [0 1 0] d [Ang] Not yet.\n", "[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -0.13657014924460614\n", "Isotropic: -6.828322238590878\n",
"DMI: [ 0.00026859 -0.00029338 -0.0001818 ]\n", "DMI: [5.95251705 7.64859703 6.50501652]\n",
"Symmetric-anisotropy: [-0.00104734 0.00154555 -0.00046486 -0.00072287 0.00087507]\n", "Symmetric-anisotropy: [-0.45523613 0.13725614 -0.031302 7.69961304 0.03239586]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[-1.35024601e-04, -6.06475771e-07, -1.14365755e-06,\n", "array([[-0.00669107, 0.00592012, -0.00598491, -0.00651034],\n",
" -1.37068359e-04],\n", " [-0.00748301, -0.00769961, 0.00759758, -0.00728356],\n",
" [-1.34947686e-04, 7.22871593e-07, 1.36112752e-07,\n", " [-0.00590136, 0.00653632, -0.00647371, -0.00567313]])\n",
" -1.37617487e-04],\n",
" [-1.36691877e-04, 2.83065496e-07, 6.46663000e-07,\n",
" -1.37228934e-04]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-0.00013762, -0.00013669, -0.00013502])\n", "array([-0.00728356, -0.00590136, -0.00669107])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"-0.00013761748740593208 -0.00013722893403347796\n", "-0.007283558363709989 -0.005673134248977463\n",
"\n", "\n",
"[0]Cr(2) [2]Br(2) [0 1 0] d [Ang] Not yet.\n", "[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n",
"Isotropic: -0.00010028627777987032\n", "Isotropic: -6.332622110203909\n",
"DMI: [-8.54009417e-05 -1.21477411e-04 -8.32475011e-05]\n", "DMI: [6.19414647 4.23019689 6.50504332]\n",
"Symmetric-anisotropy: [ 1.89621993e-05 -7.40845210e-06 6.91965022e-07 -1.13803644e-04\n", "Symmetric-anisotropy: [ 0.53646663 -0.33927457 -0.03129943 4.24610256 -0.09833472]\n",
" -7.00808812e-06]\n",
"Energies for debugging: \n", "Energies for debugging: \n",
"array([[-1.07694730e-07, -7.83928536e-08, 9.24090298e-08,\n", "array([[-0.0066719 , 0.00629248, -0.00609581, -0.00652981],\n",
" -1.11840025e-07],\n", " [-0.00599877, -0.0042461 , 0.00421429, -0.00579616],\n",
" [-8.13196124e-08, 1.13803644e-07, -1.29151178e-07,\n", " [-0.00590121, 0.00653634, -0.00647374, -0.00567299]])\n",
" -8.13240785e-08],\n",
" [-1.76542958e-07, -8.39394661e-08, 8.25555360e-08,\n",
" -1.76140161e-07]])\n",
"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n", "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)\n",
"array([-8.13240785e-08, -1.76542958e-07, -1.07694730e-07])\n", "array([-0.00579616, -0.00590121, -0.0066719 ])\n",
"Test J_xx = E(y,z) = E(z,y)\n", "Test J_xx = E(y,z) = E(z,y)\n",
"-8.132407846090182e-08 -1.7614016112304844e-07\n", "-0.005796155475608501 -0.00567298926736884\n",
"\n", "\n",
"================================================================================================================================================================\n", "================================================================================================================================================================\n",
"Runtime information: \n", "Runtime information: \n",
"Total runtime: 16.641370917 s\n", "Total runtime: 110.461674709 s\n",
"----------------------------------------------------------------------------------------------------------------------------------------------------------------\n", "----------------------------------------------------------------------------------------------------------------------------------------------------------------\n",
"Initial setup: 0.07859033299999996 s\n", "Initial setup: 0.15987975 s\n",
"Hamiltonian conversion and XC field extraction: 0.683 s\n", "Hamiltonian conversion and XC field extraction: 0.601 s\n",
"Pair and site datastructure creatrions: 0.012 s\n", "Pair and site datastructure creatrions: 0.010 s\n",
"k set cration and distribution: 0.023 s\n", "k set cration and distribution: 0.016 s\n",
"Rotating XC potential: 0.243 s\n", "Rotating XC potential: 0.289 s\n",
"Greens function inversion: 15.524 s\n", "Greens function inversion: 109.307 s\n",
"Calculate energies and magnetic components: 0.078 s" "Calculate energies and magnetic components: 0.078 s"
] ]
}, },
@ -776,13 +706,6 @@
"plt.ylabel(\"y\")\n", "plt.ylabel(\"y\")\n",
"print(\"xyz[-3:]: red, green, blue\")" "print(\"xyz[-3:]: red, green, blue\")"
] ]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
} }
], ],
"metadata": { "metadata": {

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