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class-solution
Daniel Pozsar 2 months ago
parent 211e3be6bd
commit 61dff0c762
7 changed files with 1019 additions and 0 deletions
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249
Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log
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@ -30,3 +30,252 @@ Hamiltonian and exchange field rotated. Elapsed time: 1.565606958 s
================================================================================================================================================================ ================================================================================================================================================================
Site and pair dictionaries created. Elapsed time: 1.599692791 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

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Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle
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283
Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.log
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@ -0,0 +1,283 @@
================================================================================================================================================================
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

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Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.pickle
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Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.log
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================================================================================================================================================================
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

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Fe3GeTe2_benchmark_on_15k_300eset_orb_test3.pickle
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temp.txt
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Magnetic entities integrated.
Pairs integrated.
Magnetic parameters calculated.
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 20
k point directions: xy
Ebot: -13
Eset: 100
Esetp: 10000
================================================================================================================================================================
Atomic information:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
[5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
Isotropic: -61.498296406506675
DMI: [-9.32930006e-01 -6.96988637e-04 -1.36689594e-06]
Symmetric-anisotropy: [ 3.64026416e-01 -9.75305726e-05 1.03837928e-05 -9.75305726e-05
2.98408661e+00 -2.59876808e-05 1.03837928e-05 -2.59876808e-05
-3.34811302e+00]
J: [-6.11342700e+01 -9.75305726e-05 1.03837928e-05 -9.75305726e-05
-5.85142098e+01 -2.59876808e-05 1.03837928e-05 -2.59876808e-05
-6.48464094e+01]
Energies for debugging:
array([[-6.21997924e-02, -9.32904018e-04, 9.32955993e-04,
-6.14479990e-02],
[-6.74930265e-02, 6.86604844e-07, -7.07372430e-07,
-6.66882231e-02],
[-5.55804206e-02, 9.61636767e-08, 9.88974686e-08,
-5.55803169e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06668822, -0.05558042, -0.06219979])
Test J_xx = E(y,z) = E(z,y)
-0.06668822305594396 -0.055580316925466514
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: -60.54618555554936
DMI: [ 3.78486756e+00 -6.14165405e+00 5.59099134e-04]
Symmetric-anisotropy: [ 0.20417082 0.07119707 -0.09312132 0.07119707 0.01235531 -0.04251649
-0.09312132 -0.04251649 -0.21652613]
J: [-6.03420147e+01 7.11970660e-02 -9.31213222e-02 7.11970660e-02
-6.05338303e+01 -4.25164858e-02 -9.31213222e-02 -4.25164858e-02
-6.07627117e+01]
Energies for debugging:
array([[-6.08726017e-02, 3.82738404e-03, -3.74235107e-03,
-6.11758535e-02],
[-6.06528217e-02, 6.23477538e-03, -6.04853273e-03,
-6.08746935e-02],
[-5.98918070e-02, -7.06379668e-05, -7.17561651e-05,
-5.98093360e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06087469, -0.05989181, -0.0608726 ])
Test J_xx = E(y,z) = E(z,y)
-0.06087469345892933 -0.05980933600539501
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866
Isotropic: -60.54212757392337
DMI: [-3.79967167e+00 6.15419703e+00 5.59764090e-04]
Symmetric-anisotropy: [ 0.20573682 0.0711945 0.08981327 0.0711945 0.0059668 0.03643624
0.08981327 0.03643624 -0.21170362]
J: [-6.03363908e+01 7.11945020e-02 8.98132684e-02 7.11945020e-02
-6.05361608e+01 3.64362362e-02 8.98132684e-02 3.64362362e-02
-6.07538312e+01]
Energies for debugging:
array([[-6.08690792e-02, -3.83610790e-03, 3.76323543e-03,
-6.11804573e-02],
[-6.06385832e-02, -6.24401030e-03, 6.06438376e-03,
-6.08633835e-02],
[-5.98918643e-02, -7.06347379e-05, -7.17542661e-05,
-5.98093980e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06086338, -0.05989186, -0.06086908])
Test J_xx = E(y,z) = E(z,y)
-0.0608633834990491 -0.059809398001364436
[3]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: -60.53930274234898
DMI: [-7.20262359e+00 3.30922312e-04 -5.12682125e-04]
Symmetric-anisotropy: [-4.62470099e-02 -1.05109909e-04 1.11455444e-04 -1.05109909e-04
2.54462404e-01 1.15662485e-01 1.11455444e-04 1.15662485e-01
-2.08215394e-01]
J: [-6.05855498e+01 -1.05109909e-04 1.11455444e-04 -1.05109909e-04
-6.02848403e+01 1.15662485e-01 1.11455444e-04 1.15662485e-01
-6.07475181e+01]
Energies for debugging:
array([[-6.06216770e-02, -7.31828608e-03, 7.08696111e-03,
-6.08002127e-02],
[-6.08733593e-02, -4.42377757e-07, 2.19466868e-07,
-6.12370668e-02],
[-5.97694679e-02, -4.07572216e-07, 6.17792035e-07,
-5.99340327e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06123707, -0.05976947, -0.06062168])
Test J_xx = E(y,z) = E(z,y)
-0.061237066792013795 -0.05993403271250145
[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: -60.54260994469562
DMI: [ 7.20261281e+00 -7.79978899e-04 -5.10345027e-04]
Symmetric-anisotropy: [-4.49940133e-02 -1.04644259e-04 1.76885445e-05 -1.04644259e-04
2.57575083e-01 -1.15643556e-01 1.76885445e-05 -1.15643556e-01
-2.12581070e-01]
J: [-6.05876040e+01 -1.04644259e-04 1.76885445e-05 -1.04644259e-04
-6.02850349e+01 -1.15643556e-01 1.76885445e-05 -1.15643556e-01
-6.07551910e+01]
Energies for debugging:
array([[-6.06219750e-02, 7.31825637e-03, -7.08696926e-03,
-6.08004936e-02],
[-6.08884070e-02, 7.62290354e-07, -7.97667443e-07,
-6.12410736e-02],
[-5.97695761e-02, -4.05700767e-07, 6.14989286e-07,
-5.99341343e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06124107, -0.05976958, -0.06062198])
Test J_xx = E(y,z) = E(z,y)
-0.06124107359965607 -0.059934134316324196
[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373
Isotropic: -60.53142529259683
DMI: [ 3.79939696e+00 6.14174265e+00 -4.60077462e-05]
Symmetric-anisotropy: [ 0.2042796 -0.07107711 0.09303406 -0.07107711 0.01020684 -0.03654049
0.09303406 -0.03654049 -0.21448644]
J: [-6.03271457e+01 -7.10771078e-02 9.30340570e-02 -7.10771078e-02
-6.05212185e+01 -3.65404867e-02 9.30340570e-02 -3.65404867e-02
-6.07459117e+01]
Energies for debugging:
array([[-6.08543628e-02, 3.83593745e-03, -3.76285647e-03,
-6.11652643e-02],
[-6.06374606e-02, -6.23477670e-03, 6.04870859e-03,
-6.08592084e-02],
[-5.98771726e-02, 7.10311000e-05, 7.11231155e-05,
-5.97950830e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06085921, -0.05987717, -0.06085436])
Test J_xx = E(y,z) = E(z,y)
-0.06085920839939711 -0.059795082988255574
[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: -60.52706082282313
DMI: [-3.78470017e+00 -6.15374066e+00 -4.69844827e-05]
Symmetric-anisotropy: [ 0.2054248 -0.07107452 -0.08989469 -0.07107452 0.00801517 0.04261804
-0.08989469 0.04261804 -0.21343998]
J: [-6.03216360e+01 -7.10745234e-02 -8.98946890e-02 -7.10745234e-02
-6.05190457e+01 4.26180387e-02 -8.98946890e-02 4.26180387e-02
-6.07405008e+01]
Energies for debugging:
array([[-6.08579041e-02, -3.82731821e-03, 3.74208213e-03,
-6.11607909e-02],
[-6.06230975e-02, 6.24363535e-03, -6.06384598e-03,
-6.08480575e-02],
[-5.98773004e-02, 7.10275389e-05, 7.11215079e-05,
-5.97952145e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06084806, -0.0598773 , -0.0608579 ])
Test J_xx = E(y,z) = E(z,y)
-0.060848057523824294 -0.05979521451219277
================================================================================================================================================================
Runtime information:
Total runtime: 264.50463125 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.17141095800000006 s
Hamiltonian conversion and XC field extraction: 1.047 s
Pair and site datastructure creatrions: 0.036 s
k set cration and distribution: 0.029 s
Rotating XC potential: 0.329 s
Greens function inversion: 262.683 s
Calculate energies and magnetic components: 0.209 s
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