diff --git a/Fe3GeTe2_benchmark_on_15k_300eset.log b/Fe3GeTe2_benchmark_on_15k_300eset.log deleted file mode 100644 index 675fdb4..0000000 --- a/Fe3GeTe2_benchmark_on_15k_300eset.log +++ /dev/null @@ -1,283 +0,0 @@ -================================================================================================================================================================ -Input file: -/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf -Output file: -./Fe3GeTe2_benchmark_on_15k_300eset.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: 1.0880625 s -================================================================================================================================================================ -Hamiltonian and exchange field rotated. Elapsed time: 1.55488075 s -================================================================================================================================================================ -Site and pair dictionaries created. Elapsed time: 1.603311625 s -================================================================================================================================================================ -k set created. Elapsed time: 1.618691125 s -================================================================================================================================================================ -Rotations done perpendicular to quantization axis. Elapsed time: 1.848489583 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: 295.988709083 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.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(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: -39.91775489990159 -DMI: [ 5.22846405e-03 -1.25316789e-05 -2.62478203e-06] -Symmetric-anisotropy: [-2.32809260e+00 1.41154602e-06 -9.40957764e-09 1.41154602e-06 - -1.35443302e+00 5.63570534e-07 -9.40957764e-09 5.63570534e-07 - 3.68252563e+00] -J: [-4.22458475e+01 1.41154602e-06 -9.40957764e-09 1.41154602e-06 - -4.12721879e+01 5.63570534e-07 -9.40957764e-09 5.63570534e-07 - -3.62352293e+01] -Energies for debugging: -array([[-3.52462334e-02, 5.22790048e-06, -5.22902762e-06, - -3.50238913e-02], - [-3.72242252e-02, 1.25410885e-08, -1.25222693e-08, - -3.69712117e-02], - [-4.75204846e-02, -4.03632805e-09, 1.21323601e-09, - -4.75204833e-02]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-0.03697121, -0.04752048, -0.03524623]) -Test J_xx = E(y,z) = E(z,y) --0.0369712117186039 -0.04752048328815303 - -[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767 -Isotropic: -64.2035893374817 -DMI: [ 3.34203129e+00 -5.80278227e+00 5.97617073e-04] -Symmetric-anisotropy: [ 0.90424825 0.05359555 -0.07541288 0.05359555 0.5167559 -0.0366015 - -0.07541288 -0.0366015 -1.42100415] -J: [-6.32993411e+01 5.35955501e-02 -7.54128755e-02 5.35955501e-02 - -6.36868334e+01 -3.66014961e-02 -7.54128755e-02 -3.66014961e-02 - -6.56245935e+01] -Energies for debugging: -array([[-6.59077017e-02, 3.37863278e-03, -3.30542979e-03, - -6.63454261e-02], - [-6.53414853e-02, 5.87819515e-03, -5.72736940e-03, - -6.56325743e-02], - [-6.10282408e-02, -5.29979330e-05, -5.41931672e-05, - -6.09661079e-02]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-0.06563257, -0.06102824, -0.0659077 ]) -Test J_xx = E(y,z) = E(z,y) --0.06563257426370037 -0.06096610790875501 - -[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(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075 -Isotropic: -64.40746869580421 -DMI: [-6.66837514e+00 3.56807199e-04 -5.24962006e-04] -Symmetric-anisotropy: [ 2.81689694e-01 -9.99033947e-05 1.00133116e-04 -9.99033947e-05 - 1.23775856e+00 9.79547273e-02 1.00133116e-04 9.79547273e-02 - -1.51944825e+00] -J: [-6.41257790e+01 -9.99033947e-05 1.00133116e-04 -9.99033947e-05 - -6.31697101e+01 9.79547273e-02 1.00133116e-04 9.79547273e-02 - -6.59269169e+01] -Energies for debugging: -array([[-6.51429577e-02, -6.76632987e-03, 6.57042041e-03, - -6.54030227e-02], - [-6.67108762e-02, -4.56940315e-07, 2.56674082e-07, - -6.71912559e-02], - [-6.09363975e-02, -4.25058611e-07, 6.24865400e-07, - -6.10603021e-02]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-0.06719126, -0.0609364 , -0.06514296]) -Test J_xx = E(y,z) = E(z,y) --0.06719125593394114 -0.061060302070081784 - -[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(2) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373 -Isotropic: -64.18690345424889 -DMI: [ 3.36476076e+00 5.80269172e+00 -7.78587899e-05] -Symmetric-anisotropy: [ 0.9015663 -0.05345052 0.07536033 -0.05345052 0.51805291 -0.03239989 - 0.07536033 -0.03239989 -1.41961921] -J: [-6.32853372e+01 -5.34505248e-02 7.53603270e-02 -5.34505248e-02 - -6.36688505e+01 -3.23998894e-02 7.53603270e-02 -3.23998894e-02 - -6.56065227e+01] -Energies for debugging: -array([[-6.58846583e-02, 3.39716065e-03, -3.33236087e-03, - -6.63246913e-02], - [-6.53283870e-02, -5.87805205e-03, 5.72733140e-03, - -6.56193992e-02], - [-6.10130098e-02, 5.33726660e-05, 5.35283836e-05, - -6.09512751e-02]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-0.0656194 , -0.06101301, -0.06588466]) -Test J_xx = E(y,z) = E(z,y) --0.06561939924718083 -0.06095127506840987 - -[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: 295.33235375 s ----------------------------------------------------------------------------------------------------------------------------------------------------------------- -Initial setup: 0.09973091699999992 s -Hamiltonian conversion and XC field extraction: 0.467 s -Pair and site datastructure creatrions: 0.048 s -k set cration and distribution: 0.015 s -Rotating XC potential: 0.230 s -Greens function inversion: 294.140 s -Calculate energies and magnetic components: 0.332 s diff --git a/Fe3GeTe2_benchmark_on_15k_300eset.pickle b/Fe3GeTe2_benchmark_on_15k_300eset.pickle deleted file mode 100644 index 9fb6305..0000000 Binary files a/Fe3GeTe2_benchmark_on_15k_300eset.pickle and /dev/null differ diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log deleted file mode 100644 index 0759261..0000000 --- a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log +++ /dev/null @@ -1,281 +0,0 @@ -================================================================================================================================================================ -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 diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle deleted file mode 100644 index caec793..0000000 Binary files a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle and /dev/null differ diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.log b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.log deleted file mode 100644 index fb7e858..0000000 --- a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.log +++ /dev/null @@ -1,283 +0,0 @@ -================================================================================================================================================================ -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 -================================================================================================================================================================ -Setup done. 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 deleted file mode 100644 index 776b916..0000000 Binary files a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle and /dev/null differ diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.log b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.log deleted file mode 100644 index 28d1a0b..0000000 --- a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.log +++ /dev/null @@ -1,288 +0,0 @@ -================================================================================================================================================================ -Input file: -/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf -Output file: -./Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.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: 1.313152791 s -================================================================================================================================================================ -Hamiltonian and exchange field rotated. Elapsed time: 1.745667166 s -================================================================================================================================================================ -Site and pair dictionaries created. Elapsed time: 1.757117875 s -================================================================================================================================================================ -k set created. Elapsed time: 1.77980475 s -================================================================================================================================================================ -Rotations done perpendicular to quantization axis. Elapsed time: 2.055886958 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: 314.736552958 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_test3.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(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032 - -[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708 - -[5]Fe(1) 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: -39.91775489990159 -DMI: [ 5.22846405e-03 -1.25316789e-05 -2.62478203e-06] -Symmetric-anisotropy: [-2.32809260e+00 1.41154602e-06 -9.40957764e-09 1.41154602e-06 - -1.35443302e+00 5.63570534e-07 -9.40957764e-09 5.63570534e-07 - 3.68252563e+00] -J: [-4.22458475e+01 1.41154602e-06 -9.40957764e-09 1.41154602e-06 - -4.12721879e+01 5.63570534e-07 -9.40957764e-09 5.63570534e-07 - -3.62352293e+01] -Energies for debugging: -array([[-3.52462334e-02, 5.22790048e-06, -5.22902762e-06, - -3.50238913e-02], - [-3.72242252e-02, 1.25410885e-08, -1.25222693e-08, - -3.69712117e-02], - [-4.75204846e-02, -4.03632805e-09, 1.21323601e-09, - -4.75204833e-02]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-0.03697121, -0.04752048, -0.03524623]) -Test J_xx = E(y,z) = E(z,y) --0.0369712117186039 -0.04752048328815303 - -[3]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.5835033632437767 -Isotropic: 0.8870164011246604 -DMI: [-6.81400001e-03 1.25323148e-02 1.08256539e-06] -Symmetric-anisotropy: [ 0.00118024 -0.00059551 0.00215378 -0.00059551 0.0020886 0.0011799 - 0.00215378 0.0011799 -0.00326884] -J: [ 8.88196640e-01 -5.95511036e-04 2.15378323e-03 -5.95511036e-04 - 8.89105004e-01 1.17990204e-03 2.15378323e-03 1.17990204e-03 - 8.83747559e-01] -Energies for debugging: -array([[ 8.83744987e-04, -7.99390205e-06, 5.63409797e-06, - 8.79698388e-04], - [ 8.83750131e-04, -1.46860980e-05, 1.03785316e-05, - 8.78570055e-04], - [ 8.98511620e-04, 5.96593601e-07, 5.94428470e-07, - 8.97823226e-04]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00087857, 0.00089851, 0.00088374]) -Test J_xx = E(y,z) = E(z,y) -0.0008785700547828983 0.0008978232261523993 - -[4]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.583501767937866 -Isotropic: 0.8868188880197464 -DMI: [ 6.86230495e-03 -1.25981958e-02 2.63325670e-06] -Symmetric-anisotropy: [ 0.00121184 -0.00059549 -0.00251075 -0.00059549 0.00196598 -0.00153973 - -0.00251075 -0.00153973 -0.00317783] -J: [ 8.88030729e-01 -5.95487820e-04 -2.51075463e-03 -5.95487820e-04 - 8.88784872e-01 -1.53973241e-03 -2.51075463e-03 -1.53973241e-03 - 8.83641063e-01] -Energies for debugging: -array([[ 8.83607807e-04, 8.40203736e-06, -5.32257253e-06, - 8.79039963e-04], - [ 8.83674318e-04, 1.51089504e-05, -1.00874412e-05, - 8.78220073e-04], - [ 8.98529781e-04, 5.98121077e-07, 5.92854564e-07, - 8.97841385e-04]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00087822, 0.00089853, 0.00088361]) -Test J_xx = E(y,z) = E(z,y) -0.0008782200734876839 0.0008978413853661278 - -[3]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.5834973202859075 -Isotropic: 0.8873882041487754 -DMI: [1.33438881e-02 3.10637898e-06 6.83615699e-07] -Symmetric-anisotropy: [ 1.81701265e-03 3.64387859e-07 -3.98367585e-07 3.64387859e-07 - 1.09587410e-03 -2.68591644e-03 -3.98367585e-07 -2.68591644e-03 - -2.91288675e-03] -J: [ 8.89205217e-01 3.64387859e-07 -3.98367585e-07 3.64387859e-07 - 8.88484078e-01 -2.68591644e-03 -3.98367585e-07 -2.68591644e-03 - 8.84475317e-01] -Energies for debugging: -array([[ 8.85246673e-04, 1.60298046e-05, -1.06579717e-05, - 8.79437935e-04], - [ 8.83703961e-04, -2.70801139e-09, 3.50474656e-09, - 8.79504342e-04], - [ 8.97530221e-04, 3.19227840e-10, -1.04800356e-09, - 8.98906092e-04]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.0008795 , 0.00089753, 0.00088525]) -Test J_xx = E(y,z) = E(z,y) -0.0008795043419846905 0.0008989060916078077 - -[4]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.583495745338251 -Isotropic: 0.8875349806453869 -DMI: [-1.33464782e-02 -2.14162181e-06 2.31894341e-08] -Symmetric-anisotropy: [ 2.04264547e-03 3.37868118e-07 -1.11445852e-07 3.37868118e-07 - 9.47984858e-04 2.68621558e-03 -1.11445852e-07 2.68621558e-03 - -2.99063033e-03] -J: [ 8.89577626e-01 3.37868118e-07 -1.11445852e-07 3.37868118e-07 - 8.88482966e-01 2.68621558e-03 -1.11445852e-07 2.68621558e-03 - 8.84544350e-01] -Energies for debugging: -array([[ 8.85244669e-04, -1.60326937e-05, 1.06602626e-05, - 8.79436556e-04], - [ 8.83844032e-04, 2.25306766e-09, -2.03017595e-09, - 8.80250126e-04], - [ 8.97529375e-04, -3.14678684e-10, -3.61057552e-10, - 8.98905126e-04]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00088025, 0.00089753, 0.00088524]) -Test J_xx = E(y,z) = E(z,y) -0.0008802501264547473 0.0008989051257848057 - -[3]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.583541444641373 -Isotropic: 0.8868182469159079 -DMI: [-6.86720415e-03 -1.25363255e-02 -6.86372438e-07] -Symmetric-anisotropy: [ 0.00131884 0.00059514 -0.00215344 0.00059514 0.00188849 0.00153938 - -0.00215344 0.00153938 -0.00320733] -J: [ 8.88137090e-01 5.95135152e-04 -2.15344168e-03 5.95135152e-04 - 8.88706732e-01 1.53937991e-03 -2.15344168e-03 1.53937991e-03 - 8.83610919e-01] -Energies for debugging: -array([[ 8.83530441e-04, -8.40658406e-06, 5.32782424e-06, - 8.78961554e-04], - [ 8.83691396e-04, 1.46897672e-05, -1.03828838e-05, - 8.78509472e-04], - [ 8.98451911e-04, -5.95821525e-07, -5.94448780e-07, - 8.97764708e-04]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00087851, 0.00089845, 0.00088353]) -Test J_xx = E(y,z) = E(z,y) -0.000878509471744106 0.0008977647076734589 - -[4]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.5835398672184064 -Isotropic: 0.8868977801922794 -DMI: [ 6.81921039e-03 1.26007281e-02 -1.82146256e-06] -Symmetric-anisotropy: [ 0.00107296 0.0005951 0.00251098 0.0005951 0.002165 -0.00118003 - 0.00251098 -0.00118003 -0.00323796] -J: [ 8.87970741e-01 5.95103772e-04 2.51097668e-03 5.95103772e-04 - 8.89062777e-01 -1.18003269e-03 2.51097668e-03 -1.18003269e-03 - 8.83659823e-01] -Energies for debugging: -array([[ 8.83704519e-04, 7.99924309e-06, -5.63917770e-06, - 8.79656541e-04], - [ 8.83615126e-04, -1.51117047e-05, 1.00897514e-05, - 8.78159665e-04], - [ 8.98469013e-04, -5.96925235e-07, -5.93282310e-07, - 8.97781816e-04]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00087816, 0.00089847, 0.0008837 ]) -Test J_xx = E(y,z) = E(z,y) -0.0008781596649662818 0.0008977818163443483 - -[4]Fe(2) [5]Fe(1) [-2 0 0] d [Ang] 5.951322298958084 -Isotropic: -0.0004673724015085236 -DMI: [-0.00599729 -0.00239455 -0.00813178] -Symmetric-anisotropy: [-0.00042022 -0.00062904 -0.0002685 -0.00062904 -0.00046306 -0.00021878 - -0.0002685 -0.00021878 0.00088328] -J: [-0.00088759 -0.00062904 -0.0002685 -0.00062904 -0.00093043 -0.00021878 - -0.0002685 -0.00021878 0.0004159 ] -Energies for debugging: -array([[-7.73059157e-07, -5.77850763e-06, 6.21607755e-06, - -4.49512876e-07], - [ 1.60486730e-06, 2.66304599e-06, -2.12605204e-06, - 9.25278210e-07], - [-1.41134551e-06, -7.50273150e-06, 8.76081912e-06, - -2.70046238e-06]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([ 9.25278210e-07, -1.41134551e-06, -7.73059157e-07]) -Test J_xx = E(y,z) = E(z,y) -9.252782104654433e-07 -2.7004623826985175e-06 - -[4]Fe(2) [5]Fe(1) [-3 0 0] d [Ang] 9.638732176310562 -Isotropic: -0.0005338158014357487 -DMI: [-0.0005148 0.0001192 -0.00051026] -Symmetric-anisotropy: [-7.05667939e-04 -3.63676406e-06 6.10574306e-05 -3.63676406e-06 - 1.13943512e-03 1.11677253e-04 6.10574306e-05 1.11677253e-04 - -4.33767184e-04] -J: [-1.23948374e-03 -3.63676406e-06 6.10574306e-05 -3.63676406e-06 - 6.05619321e-04 1.11677253e-04 6.10574306e-05 1.11677253e-04 - -9.67582986e-04] -Energies for debugging: -array([[ 1.09205519e-06, -6.26479989e-07, 4.03125483e-07, - 1.08736474e-06], - [-3.02722116e-06, -1.80253356e-07, 5.81384945e-08, - -2.64165695e-06], - [ 1.23873898e-07, -5.06619393e-07, 5.13892921e-07, - 1.62689471e-07]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-2.64165695e-06, 1.23873898e-07, 1.09205519e-06]) -Test J_xx = E(y,z) = E(z,y) --2.6416569513028827e-06 1.6268947133712035e-07 - -================================================================================================================================================================ -Runtime information: -Total runtime: 313.759723375 s ----------------------------------------------------------------------------------------------------------------------------------------------------------------- -Initial setup: 0.11209495800000013 s -Hamiltonian conversion and XC field extraction: 0.433 s -Pair and site datastructure creatrions: 0.011 s -k set cration and distribution: 0.023 s -Rotating XC potential: 0.276 s -Greens function inversion: 312.681 s -Calculate energies and magnetic components: 0.224 s diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.pickle b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.pickle deleted file mode 100644 index 417109f..0000000 Binary files a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.pickle and /dev/null differ diff --git a/Fe3GeTe2_final_test.pickle b/Fe3GeTe2_final_test.pickle deleted file mode 100644 index bde045a..0000000 Binary files a/Fe3GeTe2_final_test.pickle and /dev/null differ diff --git a/Fe3GeTe2_notebook.pickle b/Fe3GeTe2_notebook.pickle deleted file mode 100644 index 6fe0240..0000000 Binary files a/Fe3GeTe2_notebook.pickle and /dev/null differ diff --git a/all_atoms.txt b/all_atoms.txt deleted file mode 100644 index c13b909..0000000 --- a/all_atoms.txt +++ /dev/null @@ -1,88 +0,0 @@ -Number of nodes in the parallel cluster: 4 - k loop: 0% 0/100 [00:00= 3.9 -- Operating System: Platform independent - -## Dependencies -The package requires the following Python packages: -- numpy -- scipy -- sisl -- netcdf4 -- openmpi -- mpi4py - -## Installation -The package uses the `hatchling` build system. Installation details will be provided in the project's repository. - -## Project Links -- Homepage: https://gitea.vo.elte.hu/et209d/grogu -- Documentation: https://gitea.vo.elte.hu/et209d/grogu -- Repository: https://gitea.vo.elte.hu/et209d/grogu -- Issue Tracker: https://gitea.vo.elte.hu/et209d/grogu - -## Development Status -The project is currently in Alpha status (Development Status :: 3 - Alpha), indicating it's in early development phase and may undergo significant changes. - -## Testing -The project uses pytest for testing with the following configurations: -- Python path is set to "src/grogu_magn/" -- Includes doctest modules -- Uses importlib import mode - -## Keywords -- DFT -- physics -- grogu -- magnetic interactions - -## License -This project is licensed under the MIT License. - -## Command Line Interface -The package provides a command-line interface through the `grogu` command: -```bash -grogu = "grogu:main" -``` - -## Project Structure -The main package code is located in the `src/grogu_magn/` directory, following modern Python packaging standards. diff --git a/out with HK = HK + Ef * SK.txt b/out with HK = HK + Ef * SK.txt deleted file mode 100644 index 321b5ad..0000000 --- a/out with HK = HK + Ef * SK.txt +++ /dev/null @@ -1,239 +0,0 @@ -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_notebook.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(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032 - -[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708 - -[5]Fe(1) 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: 3.7364077022979965 -DMI: [1.50680376e-04 6.63325925e-06 2.14458459e-07] -Symmetric-anisotropy: [ 7.51357435e-02 -7.11950712e-07 3.59136771e-08 -7.11950712e-07 - 7.51324470e-02 3.13082991e-08 3.59136771e-08 3.13082991e-08 - -1.50268191e-01] -J: [ 3.81154345e+00 -7.11950712e-07 3.59136771e-08 -7.11950712e-07 - 3.81154015e+00 3.13082991e-08 3.59136771e-08 3.13082991e-08 - 3.58613951e+00] -Energies for debugging: -array([[ 3.58613658e-03, 1.50649068e-07, -1.50711685e-07, - 3.58823154e-03], - [ 3.58614245e-03, -6.66917293e-09, 6.59734558e-09, - 3.58823758e-03], - [ 4.03484876e-03, 9.26409172e-10, 4.97492253e-10, - 4.03484931e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00358824, 0.00403485, 0.00358614]) -Test J_xx = E(y,z) = E(z,y) -0.003588237582808751 0.004034849308800343 - -[3]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.5835033632437767 -Isotropic: 1.3665069721027028 -DMI: [ 6.01665372e-02 -1.04123577e-01 -2.32184533e-06] -Symmetric-anisotropy: [ 0.00046905 0.00297291 -0.00117676 0.00297291 -0.00302165 -0.0006331 - -0.00117676 -0.0006331 0.0025526 ] -J: [ 1.36697602e+00 2.97290780e-03 -1.17675699e-03 2.97290780e-03 - 1.36348532e+00 -6.33095832e-04 -1.17675699e-03 -6.33095832e-04 - 1.36905957e+00] -Energies for debugging: -array([[ 1.36869655e-03, 6.07996330e-05, -5.95334413e-05, - 1.36354141e-03], - [ 1.36942260e-03, 1.05300334e-04, -1.02946820e-04, - 1.36707747e-03], - [ 1.36342924e-03, -2.97522965e-06, -2.97058595e-06, - 1.36687457e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00136708, 0.00136343, 0.0013687 ]) -Test J_xx = E(y,z) = E(z,y) -0.0013670774733037568 0.0013668745662554472 - -[4]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.583501767937866 -Isotropic: 1.3665590525954592 -DMI: [-6.01423084e-02 1.04104179e-01 -2.13066078e-06] -Symmetric-anisotropy: [ 0.0004341 0.00297286 0.00136618 0.00297286 -0.00305201 0.00083159 - 0.00136618 0.00083159 0.00261791] -J: [1.36699315e+00 2.97285931e-03 1.36618160e-03 2.97285931e-03 - 1.36350704e+00 8.31592395e-04 1.36618160e-03 8.31592395e-04 - 1.36917697e+00] -Energies for debugging: -array([[ 1.36884061e-03, -6.09739008e-05, 5.93107160e-05, - 1.36356111e-03], - [ 1.36951332e-03, -1.05470361e-04, 1.02737998e-04, - 1.36708800e-03], - [ 1.36345297e-03, -2.97498997e-06, -2.97072865e-06, - 1.36689830e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00136709, 0.00136345, 0.00136884]) -Test J_xx = E(y,z) = E(z,y) -0.0013670880049909515 0.001366898297231859 - -[3]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.5834973202859075 -Isotropic: 1.3666275581659808 -DMI: [-1.20163250e-01 -3.54573594e-06 6.70818449e-07] -Symmetric-anisotropy: [-4.78793224e-03 -5.40296355e-06 4.35410484e-06 -5.40296355e-06 - 2.17809565e-03 1.46954942e-03 4.35410484e-06 1.46954942e-03 - 2.60983659e-03] -J: [ 1.36183963e+00 -5.40296355e-06 4.35410484e-06 -5.40296355e-06 - 1.36880565e+00 1.46954942e-03 4.35410484e-06 1.46954942e-03 - 1.36923739e+00] -Energies for debugging: -array([[ 1.36990885e-03, -1.21632799e-04, 1.18693700e-04, - 1.36893010e-03], - [ 1.36856594e-03, -8.08368896e-10, -7.89984078e-09, - 1.36187154e-03], - [ 1.36868121e-03, 6.07378200e-09, 4.73214510e-09, - 1.36180771e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00136187, 0.00136868, 0.00136991]) -Test J_xx = E(y,z) = E(z,y) -0.00136187154036587 0.0013618077114880157 - -[4]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.583495745338251 -Isotropic: 1.3666148028343932 -DMI: [ 1.20163013e-01 -6.22809007e-06 4.59622024e-07] -Symmetric-anisotropy: [-4.76680949e-03 -5.40568363e-06 4.15669294e-06 -5.40568363e-06 - 2.20342253e-03 -1.46945257e-03 4.15669294e-06 -1.46945257e-03 - 2.56338696e-03] -J: [ 1.36184799e+00 -5.40568363e-06 4.15669294e-06 -5.40568363e-06 - 1.36881823e+00 -1.46945257e-03 4.15669294e-06 -1.46945257e-03 - 1.36917819e+00] -Energies for debugging: -array([[ 1.36992100e-03, 1.21632465e-04, -1.18693560e-04, - 1.36894224e-03], - [ 1.36843538e-03, 2.07139714e-09, -1.03847830e-08, - 1.36187518e-03], - [ 1.36869421e-03, 5.86530565e-09, 4.94606160e-09, - 1.36182081e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00136188, 0.00136869, 0.00136992]) -Test J_xx = E(y,z) = E(z,y) -0.0013618751762170837 0.0013618208104796187 - -[3]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.583541444641373 -Isotropic: 1.3663664851465724 -DMI: [6.01418914e-02 1.04129666e-01 1.11624086e-06] -Symmetric-anisotropy: [ 0.00044657 -0.00296955 0.00117251 -0.00296955 -0.00303728 -0.00083176 - 0.00117251 -0.00083176 0.00259071] -J: [ 1.36681306e+00 -2.96954847e-03 1.17250768e-03 -2.96954847e-03 - 1.36332921e+00 -8.31759183e-04 1.17250768e-03 -8.31759183e-04 - 1.36895719e+00] -Energies for debugging: -array([[ 1.36864715e-03, 6.09736506e-05, -5.93101323e-05, - 1.36338366e-03], - [ 1.36926723e-03, -1.05302174e-04, 1.02957159e-04, - 1.36692240e-03], - [ 1.36327476e-03, 2.97066471e-06, 2.96843223e-06, - 1.36670371e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00136692, 0.00136327, 0.00136865]) -Test J_xx = E(y,z) = E(z,y) -0.0013669224001181225 0.0013667037105967244 - -[4]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.5835398672184064 -Isotropic: 1.3663569094972243 -DMI: [-6.01699640e-02 -1.04105528e-01 -7.75522025e-07] -Symmetric-anisotropy: [ 0.00045093 -0.00296959 -0.00137041 -0.00296959 -0.0030254 0.00063314 - -0.00137041 0.00063314 0.00257447] -J: [ 1.36680784e+00 -2.96958730e-03 -1.37041361e-03 -2.96958730e-03 - 1.36333151e+00 6.33143106e-04 -1.37041361e-03 6.33143106e-04 - 1.36893138e+00] -Energies for debugging: -array([[ 1.36852649e-03, -6.08031071e-05, 5.95368209e-05, - 1.36338712e-03], - [ 1.36933627e-03, 1.05475941e-04, -1.02735114e-04, - 1.36691071e-03], - [ 1.36327590e-03, 2.96881177e-06, 2.97036282e-06, - 1.36670497e-03]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([0.00136691, 0.00136328, 0.00136853]) -Test J_xx = E(y,z) = E(z,y) -0.0013669107098080865 0.001366704969722615 - -[4]Fe(2) [5]Fe(1) [-2 0 0] d [Ang] 5.951322298958084 -Isotropic: -0.0034746104317761807 -DMI: [-0.00564163 0.00190664 0.00218617] -Symmetric-anisotropy: [ 1.71572275e-04 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04 - 5.31812409e-05 2.26715191e-04 -6.17520368e-05 2.26715191e-04 - -2.24753515e-04] -J: [-3.30303816e-03 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04 - -3.42142919e-03 2.26715191e-04 -6.17520368e-05 2.26715191e-04 - -3.69936395e-03] -Energies for debugging: -array([[-3.70537194e-06, -5.86835019e-06, 5.41491981e-06, - -3.68176164e-06], - [-3.69335596e-06, -1.84488317e-06, 1.96838725e-06, - -3.62869748e-06], - [-3.16109674e-06, 2.35062932e-06, -2.02170502e-06, - -2.97737884e-06]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([-3.62869748e-06, -3.16109674e-06, -3.70537194e-06]) -Test J_xx = E(y,z) = E(z,y) --3.628697478791367e-06 -2.977378835723539e-06 - -[4]Fe(2) [5]Fe(1) [-3 0 0] d [Ang] 9.638732176310562 -Isotropic: 0.00557283408339648 -DMI: [-0.00306844 0.00323139 0.00243485] -Symmetric-anisotropy: [ 0.00095486 -0.00049048 -0.00010491 -0.00049048 -0.00065003 -0.00015335 - -0.00010491 -0.00015335 -0.00030483] -J: [ 0.00652769 -0.00049048 -0.00010491 -0.00049048 0.0049228 -0.00015335 - -0.00010491 -0.00015335 0.00526801] -Energies for debugging: -array([[ 5.39229066e-06, -2.91508841e-06, 3.22178614e-06, - 4.70355358e-06], - [ 5.14372081e-06, -3.12647464e-06, 3.33630142e-06, - 6.55373590e-06], - [ 5.14204978e-06, 2.92533702e-06, -1.94436895e-06, - 6.50165378e-06]]) -J_ii for debugging: (check if this is the same as in calculate_exchange_tensor) -array([6.55373590e-06, 5.14204978e-06, 5.39229066e-06]) -Test J_xx = E(y,z) = E(z,y) -6.553735898142947e-06 6.501653779660145e-06 - -================================================================================================================================================================ -Runtime information: -Total runtime: 350.25778825 s ----------------------------------------------------------------------------------------------------------------------------------------------------------------- -Initial setup: 0.13192529200000003 s -Hamiltonian conversion and XC field extraction: 0.516 s -Pair and site datastructure creatrions: 0.060 s -k set cration and distribution: 0.045 s -Rotating XC potential: 0.247 s -Greens function inversion: 349.010 s -Calculate energies and magnetic components: 0.248 s diff --git a/src/grogu_magn/core.py b/src/grogu_magn/core.py index 23e4dcd..3d8591e 100644 --- a/src/grogu_magn/core.py +++ b/src/grogu_magn/core.py @@ -1,3 +1,23 @@ +# Copyright (c) [2024] [Daniel Pozsar] +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to deal +# in the Software without restriction, including without limitation the rights +# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +# copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in all +# copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +# SOFTWARE. + import numpy as np from numpy.linalg import inv diff --git a/src/grogu_magn/grogu.py b/src/grogu_magn/grogu.py index b01b08c..21ea471 100644 --- a/src/grogu_magn/grogu.py +++ b/src/grogu_magn/grogu.py @@ -18,27 +18,6 @@ # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE # SOFTWARE. -# Copyright (c) [2024] [Daniel Pozsar] -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. - - import os os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=1 diff --git a/src/grogu_magn/io.py b/src/grogu_magn/io.py index 0ef5529..38d2410 100644 --- a/src/grogu_magn/io.py +++ b/src/grogu_magn/io.py @@ -1,3 +1,23 @@ +# Copyright (c) [2024] [Daniel Pozsar] +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to deal +# in the Software without restriction, including without limitation the rights +# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +# copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in all +# copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +# SOFTWARE. + from argparse import ArgumentParser from pickle import dump, load diff --git a/src/grogu_magn/magnetism.py b/src/grogu_magn/magnetism.py index 289cc55..9206577 100644 --- a/src/grogu_magn/magnetism.py +++ b/src/grogu_magn/magnetism.py @@ -1,3 +1,23 @@ +# Copyright (c) [2024] [Daniel Pozsar] +# +# Permission is hereby granted, free of charge, to any person obtaining a copy +# of this software and associated documentation files (the "Software"), to deal +# in the Software without restriction, including without limitation the rights +# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +# copies of the Software, and to permit persons to whom the Software is +# furnished to do so, subject to the following conditions: +# +# The above copyright notice and this permission notice shall be included in all +# copies or substantial portions of the Software. +# +# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +# SOFTWARE. + import numpy as np diff --git a/test.py b/test.py index adb7e53..21ea471 100644 --- a/test.py +++ b/test.py @@ -18,7 +18,6 @@ # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE # SOFTWARE. - import os os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=1