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240 lines
12 KiB
240 lines
12 KiB
Magnetic entities integrated.
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Pairs integrated.
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Magnetic parameters calculated.
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##################################################################### GROGU OUTPUT #############################################################################
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================================================================================================================================================================
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Input file:
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/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
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Output file:
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./Fe3GeTe2_notebook.pickle
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Number of nodes in the parallel cluster: 1
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================================================================================================================================================================
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Cell [Ang]:
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[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
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[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
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[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
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================================================================================================================================================================
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DFT axis:
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[0 0 1]
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Quantization axis and perpendicular rotation directions:
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[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
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[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
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[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
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================================================================================================================================================================
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Parameters for the contour integral:
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Number of k points: 15
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k point directions: xy
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Ebot: -13
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Eset: 300
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Esetp: 1000
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================================================================================================================================================================
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Atomic information:
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
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[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
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[5]Fe(1) 1.8954667088117545 1.0943913231921656 10.285002698393109
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================================================================================================================================================================
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Exchange [meV]
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
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Isotropic: 3.7364077022979965
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DMI: [1.50680376e-04 6.63325925e-06 2.14458459e-07]
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Symmetric-anisotropy: [ 7.51357435e-02 -7.11950712e-07 3.59136771e-08 -7.11950712e-07
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7.51324470e-02 3.13082991e-08 3.59136771e-08 3.13082991e-08
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-1.50268191e-01]
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J: [ 3.81154345e+00 -7.11950712e-07 3.59136771e-08 -7.11950712e-07
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3.81154015e+00 3.13082991e-08 3.59136771e-08 3.13082991e-08
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3.58613951e+00]
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Energies for debugging:
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array([[ 3.58613658e-03, 1.50649068e-07, -1.50711685e-07,
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3.58823154e-03],
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[ 3.58614245e-03, -6.66917293e-09, 6.59734558e-09,
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3.58823758e-03],
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[ 4.03484876e-03, 9.26409172e-10, 4.97492253e-10,
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4.03484931e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00358824, 0.00403485, 0.00358614])
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Test J_xx = E(y,z) = E(z,y)
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0.003588237582808751 0.004034849308800343
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[3]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.5835033632437767
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Isotropic: 1.3665069721027028
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DMI: [ 6.01665372e-02 -1.04123577e-01 -2.32184533e-06]
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Symmetric-anisotropy: [ 0.00046905 0.00297291 -0.00117676 0.00297291 -0.00302165 -0.0006331
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-0.00117676 -0.0006331 0.0025526 ]
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J: [ 1.36697602e+00 2.97290780e-03 -1.17675699e-03 2.97290780e-03
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1.36348532e+00 -6.33095832e-04 -1.17675699e-03 -6.33095832e-04
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1.36905957e+00]
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Energies for debugging:
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array([[ 1.36869655e-03, 6.07996330e-05, -5.95334413e-05,
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1.36354141e-03],
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[ 1.36942260e-03, 1.05300334e-04, -1.02946820e-04,
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1.36707747e-03],
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[ 1.36342924e-03, -2.97522965e-06, -2.97058595e-06,
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1.36687457e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00136708, 0.00136343, 0.0013687 ])
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Test J_xx = E(y,z) = E(z,y)
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0.0013670774733037568 0.0013668745662554472
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[4]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.583501767937866
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Isotropic: 1.3665590525954592
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DMI: [-6.01423084e-02 1.04104179e-01 -2.13066078e-06]
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Symmetric-anisotropy: [ 0.0004341 0.00297286 0.00136618 0.00297286 -0.00305201 0.00083159
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0.00136618 0.00083159 0.00261791]
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J: [1.36699315e+00 2.97285931e-03 1.36618160e-03 2.97285931e-03
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1.36350704e+00 8.31592395e-04 1.36618160e-03 8.31592395e-04
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1.36917697e+00]
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Energies for debugging:
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array([[ 1.36884061e-03, -6.09739008e-05, 5.93107160e-05,
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1.36356111e-03],
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[ 1.36951332e-03, -1.05470361e-04, 1.02737998e-04,
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1.36708800e-03],
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[ 1.36345297e-03, -2.97498997e-06, -2.97072865e-06,
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1.36689830e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00136709, 0.00136345, 0.00136884])
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Test J_xx = E(y,z) = E(z,y)
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0.0013670880049909515 0.001366898297231859
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[3]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.5834973202859075
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Isotropic: 1.3666275581659808
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DMI: [-1.20163250e-01 -3.54573594e-06 6.70818449e-07]
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Symmetric-anisotropy: [-4.78793224e-03 -5.40296355e-06 4.35410484e-06 -5.40296355e-06
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2.17809565e-03 1.46954942e-03 4.35410484e-06 1.46954942e-03
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2.60983659e-03]
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J: [ 1.36183963e+00 -5.40296355e-06 4.35410484e-06 -5.40296355e-06
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1.36880565e+00 1.46954942e-03 4.35410484e-06 1.46954942e-03
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1.36923739e+00]
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Energies for debugging:
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array([[ 1.36990885e-03, -1.21632799e-04, 1.18693700e-04,
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1.36893010e-03],
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[ 1.36856594e-03, -8.08368896e-10, -7.89984078e-09,
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1.36187154e-03],
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[ 1.36868121e-03, 6.07378200e-09, 4.73214510e-09,
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1.36180771e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00136187, 0.00136868, 0.00136991])
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Test J_xx = E(y,z) = E(z,y)
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0.00136187154036587 0.0013618077114880157
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[4]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.583495745338251
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Isotropic: 1.3666148028343932
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DMI: [ 1.20163013e-01 -6.22809007e-06 4.59622024e-07]
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Symmetric-anisotropy: [-4.76680949e-03 -5.40568363e-06 4.15669294e-06 -5.40568363e-06
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2.20342253e-03 -1.46945257e-03 4.15669294e-06 -1.46945257e-03
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2.56338696e-03]
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J: [ 1.36184799e+00 -5.40568363e-06 4.15669294e-06 -5.40568363e-06
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1.36881823e+00 -1.46945257e-03 4.15669294e-06 -1.46945257e-03
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1.36917819e+00]
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Energies for debugging:
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array([[ 1.36992100e-03, 1.21632465e-04, -1.18693560e-04,
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1.36894224e-03],
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[ 1.36843538e-03, 2.07139714e-09, -1.03847830e-08,
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1.36187518e-03],
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[ 1.36869421e-03, 5.86530565e-09, 4.94606160e-09,
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1.36182081e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00136188, 0.00136869, 0.00136992])
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Test J_xx = E(y,z) = E(z,y)
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0.0013618751762170837 0.0013618208104796187
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[3]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.583541444641373
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Isotropic: 1.3663664851465724
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DMI: [6.01418914e-02 1.04129666e-01 1.11624086e-06]
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Symmetric-anisotropy: [ 0.00044657 -0.00296955 0.00117251 -0.00296955 -0.00303728 -0.00083176
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0.00117251 -0.00083176 0.00259071]
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J: [ 1.36681306e+00 -2.96954847e-03 1.17250768e-03 -2.96954847e-03
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1.36332921e+00 -8.31759183e-04 1.17250768e-03 -8.31759183e-04
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1.36895719e+00]
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Energies for debugging:
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array([[ 1.36864715e-03, 6.09736506e-05, -5.93101323e-05,
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1.36338366e-03],
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[ 1.36926723e-03, -1.05302174e-04, 1.02957159e-04,
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1.36692240e-03],
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[ 1.36327476e-03, 2.97066471e-06, 2.96843223e-06,
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1.36670371e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00136692, 0.00136327, 0.00136865])
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Test J_xx = E(y,z) = E(z,y)
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0.0013669224001181225 0.0013667037105967244
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[4]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.5835398672184064
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Isotropic: 1.3663569094972243
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DMI: [-6.01699640e-02 -1.04105528e-01 -7.75522025e-07]
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Symmetric-anisotropy: [ 0.00045093 -0.00296959 -0.00137041 -0.00296959 -0.0030254 0.00063314
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-0.00137041 0.00063314 0.00257447]
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J: [ 1.36680784e+00 -2.96958730e-03 -1.37041361e-03 -2.96958730e-03
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1.36333151e+00 6.33143106e-04 -1.37041361e-03 6.33143106e-04
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1.36893138e+00]
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Energies for debugging:
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array([[ 1.36852649e-03, -6.08031071e-05, 5.95368209e-05,
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1.36338712e-03],
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[ 1.36933627e-03, 1.05475941e-04, -1.02735114e-04,
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1.36691071e-03],
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[ 1.36327590e-03, 2.96881177e-06, 2.97036282e-06,
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1.36670497e-03]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([0.00136691, 0.00136328, 0.00136853])
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Test J_xx = E(y,z) = E(z,y)
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0.0013669107098080865 0.001366704969722615
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[4]Fe(2) [5]Fe(1) [-2 0 0] d [Ang] 5.951322298958084
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Isotropic: -0.0034746104317761807
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DMI: [-0.00564163 0.00190664 0.00218617]
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Symmetric-anisotropy: [ 1.71572275e-04 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04
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5.31812409e-05 2.26715191e-04 -6.17520368e-05 2.26715191e-04
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-2.24753515e-04]
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J: [-3.30303816e-03 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04
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-3.42142919e-03 2.26715191e-04 -6.17520368e-05 2.26715191e-04
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-3.69936395e-03]
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Energies for debugging:
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array([[-3.70537194e-06, -5.86835019e-06, 5.41491981e-06,
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-3.68176164e-06],
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[-3.69335596e-06, -1.84488317e-06, 1.96838725e-06,
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-3.62869748e-06],
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[-3.16109674e-06, 2.35062932e-06, -2.02170502e-06,
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-2.97737884e-06]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([-3.62869748e-06, -3.16109674e-06, -3.70537194e-06])
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Test J_xx = E(y,z) = E(z,y)
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-3.628697478791367e-06 -2.977378835723539e-06
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[4]Fe(2) [5]Fe(1) [-3 0 0] d [Ang] 9.638732176310562
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Isotropic: 0.00557283408339648
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DMI: [-0.00306844 0.00323139 0.00243485]
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Symmetric-anisotropy: [ 0.00095486 -0.00049048 -0.00010491 -0.00049048 -0.00065003 -0.00015335
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-0.00010491 -0.00015335 -0.00030483]
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J: [ 0.00652769 -0.00049048 -0.00010491 -0.00049048 0.0049228 -0.00015335
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-0.00010491 -0.00015335 0.00526801]
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Energies for debugging:
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array([[ 5.39229066e-06, -2.91508841e-06, 3.22178614e-06,
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4.70355358e-06],
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[ 5.14372081e-06, -3.12647464e-06, 3.33630142e-06,
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6.55373590e-06],
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[ 5.14204978e-06, 2.92533702e-06, -1.94436895e-06,
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6.50165378e-06]])
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J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
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array([6.55373590e-06, 5.14204978e-06, 5.39229066e-06])
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Test J_xx = E(y,z) = E(z,y)
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6.553735898142947e-06 6.501653779660145e-06
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================================================================================================================================================================
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Runtime information:
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Total runtime: 350.25778825 s
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----------------------------------------------------------------------------------------------------------------------------------------------------------------
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Initial setup: 0.13192529200000003 s
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Hamiltonian conversion and XC field extraction: 0.516 s
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Pair and site datastructure creatrions: 0.060 s
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k set cration and distribution: 0.045 s
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Rotating XC potential: 0.247 s
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Greens function inversion: 349.010 s
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Calculate energies and magnetic components: 0.248 s
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