diff --git a/Fe3GeTe2.pickle b/Fe3GeTe2.pickle deleted file mode 100644 index 51c94ee..0000000 Binary files a/Fe3GeTe2.pickle and /dev/null differ diff --git a/Fe3GeTe2_benchmark_on_15k_300eset.log b/Fe3GeTe2_benchmark_on_15k_300eset.log new file mode 100644 index 0000000..f92ed38 --- /dev/null +++ b/Fe3GeTe2_benchmark_on_15k_300eset.log @@ -0,0 +1,283 @@ +================================================================================================================================================================ +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 new file mode 100644 index 0000000..9fb6305 Binary files /dev/null and b/Fe3GeTe2_benchmark_on_15k_300eset.pickle differ diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log new file mode 100644 index 0000000..6088878 --- /dev/null +++ b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log @@ -0,0 +1,32 @@ +================================================================================================================================================================ +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 +================================================================================================================================================================ diff --git a/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.log b/Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.log new file mode 100644 index 0000000..e69de29 diff --git a/test.pickle b/test.pickle deleted file mode 100644 index 1f35470..0000000 Binary files a/test.pickle and /dev/null differ