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deleted old tests and run pre commit hook

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class-solution
Daniel Pozsar 2 months ago
parent a64faa5bb5
commit 44292e02a3
18 changed files with 60 additions and 1544 deletions
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283
Fe3GeTe2_benchmark_on_15k_300eset.log
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@ -1,283 +0,0 @@
================================================================================================================================================================
Input file:
/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2_benchmark_on_15k_300eset.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 15
k point directions: xy
Ebot: -13
Eset: 300
Esetp: 1000
================================================================================================================================================================
Setup done. Elapsed time: 1.0880625 s
================================================================================================================================================================
Hamiltonian and exchange field rotated. Elapsed time: 1.55488075 s
================================================================================================================================================================
Site and pair dictionaries created. Elapsed time: 1.603311625 s
================================================================================================================================================================
k set created. Elapsed time: 1.618691125 s
================================================================================================================================================================
Rotations done perpendicular to quantization axis. Elapsed time: 1.848489583 s
================================================================================================================================================================
Starting matrix inversions
Total number of k points: 225
Number of energy samples per k point: 300
Total number of directions: 3
Total number of matrix inversions: 202500
The shape of the Hamiltonian and the Greens function is 84x84=7056
Memory taken by a single Hamiltonian is: 0.015625 KB
Expected memory usage per matrix inversion: 0.5 KB
Expected memory usage per k point for parallel inversion: 450.0 KB
Expected memory usage on root node: 98.876953125 MB
================================================================================================================================================================
Calculated Greens functions. Elapsed time: 295.988709083 s
================================================================================================================================================================
Magnetic entities integrated.
Pairs integrated.
Magnetic parameters calculated.
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2_benchmark_on_15k_300eset.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 15
k point directions: xy
Ebot: -13
Eset: 300
Esetp: 1000
================================================================================================================================================================
Atomic information:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
[5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
Isotropic: -39.91775489990159
DMI: [ 5.22846405e-03 -1.25316789e-05 -2.62478203e-06]
Symmetric-anisotropy: [-2.32809260e+00 1.41154602e-06 -9.40957764e-09 1.41154602e-06
-1.35443302e+00 5.63570534e-07 -9.40957764e-09 5.63570534e-07
3.68252563e+00]
J: [-4.22458475e+01 1.41154602e-06 -9.40957764e-09 1.41154602e-06
-4.12721879e+01 5.63570534e-07 -9.40957764e-09 5.63570534e-07
-3.62352293e+01]
Energies for debugging:
array([[-3.52462334e-02, 5.22790048e-06, -5.22902762e-06,
-3.50238913e-02],
[-3.72242252e-02, 1.25410885e-08, -1.25222693e-08,
-3.69712117e-02],
[-4.75204846e-02, -4.03632805e-09, 1.21323601e-09,
-4.75204833e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.03697121, -0.04752048, -0.03524623])
Test J_xx = E(y,z) = E(z,y)
-0.0369712117186039 -0.04752048328815303
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: -64.2035893374817
DMI: [ 3.34203129e+00 -5.80278227e+00 5.97617073e-04]
Symmetric-anisotropy: [ 0.90424825 0.05359555 -0.07541288 0.05359555 0.5167559 -0.0366015
-0.07541288 -0.0366015 -1.42100415]
J: [-6.32993411e+01 5.35955501e-02 -7.54128755e-02 5.35955501e-02
-6.36868334e+01 -3.66014961e-02 -7.54128755e-02 -3.66014961e-02
-6.56245935e+01]
Energies for debugging:
array([[-6.59077017e-02, 3.37863278e-03, -3.30542979e-03,
-6.63454261e-02],
[-6.53414853e-02, 5.87819515e-03, -5.72736940e-03,
-6.56325743e-02],
[-6.10282408e-02, -5.29979330e-05, -5.41931672e-05,
-6.09661079e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06563257, -0.06102824, -0.0659077 ])
Test J_xx = E(y,z) = E(z,y)
-0.06563257426370037 -0.06096610790875501
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866
Isotropic: -64.1990652847126
DMI: [-3.36554719e+00 5.81679250e+00 5.98938514e-04]
Symmetric-anisotropy: [ 0.9024007 0.05359252 0.07068773 0.05359252 0.51528204 0.03236462
0.07068773 0.03236462 -1.41768273]
J: [-6.32966646e+01 5.35925196e-02 7.06877343e-02 5.35925196e-02
-6.36837832e+01 3.23646213e-02 7.06877343e-02 3.23646213e-02
-6.56167480e+01]
Energies for debugging:
array([[-6.58989484e-02, -3.39791181e-03, 3.33318257e-03,
-6.63392511e-02],
[-6.53345476e-02, -5.88748024e-03, 5.74610477e-03,
-6.56271418e-02],
[-6.10283154e-02, -5.29935811e-05, -5.41914581e-05,
-6.09661874e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06562714, -0.06102832, -0.06589895])
Test J_xx = E(y,z) = E(z,y)
-0.06562714176880605 -0.06096618740895869
[3]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: -64.40746869580421
DMI: [-6.66837514e+00 3.56807199e-04 -5.24962006e-04]
Symmetric-anisotropy: [ 2.81689694e-01 -9.99033947e-05 1.00133116e-04 -9.99033947e-05
1.23775856e+00 9.79547273e-02 1.00133116e-04 9.79547273e-02
-1.51944825e+00]
J: [-6.41257790e+01 -9.99033947e-05 1.00133116e-04 -9.99033947e-05
-6.31697101e+01 9.79547273e-02 1.00133116e-04 9.79547273e-02
-6.59269169e+01]
Energies for debugging:
array([[-6.51429577e-02, -6.76632987e-03, 6.57042041e-03,
-6.54030227e-02],
[-6.67108762e-02, -4.56940315e-07, 2.56674082e-07,
-6.71912559e-02],
[-6.09363975e-02, -4.25058611e-07, 6.24865400e-07,
-6.10603021e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06719126, -0.0609364 , -0.06514296])
Test J_xx = E(y,z) = E(z,y)
-0.06719125593394114 -0.061060302070081784
[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: -64.40900602860754
DMI: [ 6.66852978e+00 -7.33794176e-04 -5.22013428e-04]
Symmetric-anisotropy: [ 2.81831507e-01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05
1.23919957e+00 -9.79655745e-02 7.28304048e-05 -9.79655745e-02
-1.52103108e+00]
J: [-6.41271745e+01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05
-6.31698065e+01 -9.79655745e-02 7.28304048e-05 -9.79655745e-02
-6.59300371e+01]
Energies for debugging:
array([[-6.51430169e-02, 6.76649535e-03, -6.57056420e-03,
-6.54030961e-02],
[-6.67170573e-02, 6.60963771e-07, -8.06624581e-07,
-6.71939352e-02],
[-6.09365168e-02, -4.22426970e-07, 6.21599885e-07,
-6.10604139e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06719394, -0.06093652, -0.06514302])
Test J_xx = E(y,z) = E(z,y)
-0.06719393518677816 -0.06106041385741498
[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373
Isotropic: -64.18690345424889
DMI: [ 3.36476076e+00 5.80269172e+00 -7.78587899e-05]
Symmetric-anisotropy: [ 0.9015663 -0.05345052 0.07536033 -0.05345052 0.51805291 -0.03239989
0.07536033 -0.03239989 -1.41961921]
J: [-6.32853372e+01 -5.34505248e-02 7.53603270e-02 -5.34505248e-02
-6.36688505e+01 -3.23998894e-02 7.53603270e-02 -3.23998894e-02
-6.56065227e+01]
Energies for debugging:
array([[-6.58846583e-02, 3.39716065e-03, -3.33236087e-03,
-6.63246913e-02],
[-6.53283870e-02, -5.87805205e-03, 5.72733140e-03,
-6.56193992e-02],
[-6.10130098e-02, 5.33726660e-05, 5.35283836e-05,
-6.09512751e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.0656194 , -0.06101301, -0.06588466])
Test J_xx = E(y,z) = E(z,y)
-0.06561939924718083 -0.06095127506840987
[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: -64.18749916411404
DMI: [-3.34143011e+00 -5.81613454e+00 -8.04864431e-05]
Symmetric-anisotropy: [ 0.90467906 -0.05344778 -0.07078134 -0.05344778 0.5154147 0.03662271
-0.07078134 0.03662271 -1.42009377]
J: [-6.32828201e+01 -5.34477814e-02 -7.07813383e-02 -5.34477814e-02
-6.36720845e+01 3.66227144e-02 -7.07813383e-02 3.66227144e-02
-6.56075929e+01]
Energies for debugging:
array([[-6.58936437e-02, -3.37805282e-03, 3.30480739e-03,
-6.63310120e-02],
[-6.53215421e-02, 5.88691588e-03, -5.74535321e-03,
-6.56142142e-02],
[-6.10131569e-02, 5.33672949e-05, 5.35282678e-05,
-6.09514260e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06561421, -0.06101316, -0.06589364])
Test J_xx = E(y,z) = E(z,y)
-0.06561421416763057 -0.06095142603633385
[4]Fe(2) [5]Fe(2) [-2 0 0] d [Ang] 5.951322298958084
Isotropic: 4.59955059881751
DMI: [ 0.3863217 0.8953163 -0.65738037]
Symmetric-anisotropy: [-0.02046716 -0.0444248 -0.03977157 -0.0444248 0.43165605 -0.07442493
-0.03977157 -0.07442493 -0.41118888]
J: [ 4.57908344 -0.0444248 -0.03977157 -0.0444248 5.03120664 -0.07442493
-0.03977157 -0.07442493 4.18836172]
Energies for debugging:
array([[ 0.00472963, 0.00046075, -0.0003119 , 0.00466184],
[ 0.00364709, -0.00085554, 0.00093509, 0.0036577 ],
[ 0.00540057, -0.00061296, 0.00070181, 0.00550046]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.0036577 , 0.00540057, 0.00472963])
Test J_xx = E(y,z) = E(z,y)
0.003657703314451758 0.005500463555586455
[4]Fe(2) [5]Fe(2) [-3 0 0] d [Ang] 9.638732176310562
Isotropic: -0.23103792475126567
DMI: [ 0.09123182 0.33044193 -0.36639877]
Symmetric-anisotropy: [-0.08681631 0.00193669 -0.00538302 0.00193669 -0.07518869 -0.03449947
-0.00538302 -0.03449947 0.162005 ]
J: [-0.31785424 0.00193669 -0.00538302 0.00193669 -0.30622661 -0.03449947
-0.00538302 -0.03449947 -0.06903292]
Energies for debugging:
array([[ 9.75938878e-06, 1.25731290e-04, -5.67323532e-05,
-1.49392424e-04],
[-1.47825232e-04, -3.25058913e-04, 3.35824948e-04,
-2.23552488e-04],
[-4.63060805e-04, -3.68335462e-04, 3.64462081e-04,
-4.12155989e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-2.23552488e-04, -4.63060805e-04, 9.75938878e-06])
Test J_xx = E(y,z) = E(z,y)
-0.00022355248815234167 -0.00041215598873809247
================================================================================================================================================================
Runtime information:
Total runtime: 295.33235375 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.09973091699999992 s
Hamiltonian conversion and XC field extraction: 0.467 s
Pair and site datastructure creatrions: 0.048 s
k set cration and distribution: 0.015 s
Rotating XC potential: 0.230 s
Greens function inversion: 294.140 s
Calculate energies and magnetic components: 0.332 s

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Fe3GeTe2_benchmark_on_15k_300eset.pickle
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281
Fe3GeTe2_benchmark_on_15k_300eset_orb_test.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_test.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 15
k point directions: xy
Ebot: -13
Eset: 300
Esetp: 1000
================================================================================================================================================================
Setup done. Elapsed time: 1.162749041 s
================================================================================================================================================================
Hamiltonian and exchange field rotated. Elapsed time: 1.565606958 s
================================================================================================================================================================
Site and pair dictionaries created. Elapsed time: 1.599692791 s
================================================================================================================================================================
k set created. Elapsed time: 1.621649791 s
================================================================================================================================================================
Rotations done perpendicular to quantization axis. Elapsed time: 1.848495125 s
================================================================================================================================================================
Starting matrix inversions
Total number of k points: 225
Number of energy samples per k point: 300
Total number of directions: 3
Total number of matrix inversions: 202500
The shape of the Hamiltonian and the Greens function is 84x84=7056
Memory taken by a single Hamiltonian is: 0.015625 KB
Expected memory usage per matrix inversion: 0.5 KB
Expected memory usage per k point for parallel inversion: 450.0 KB
Expected memory usage on root node: 98.876953125 MB
================================================================================================================================================================
Calculated Greens functions. Elapsed time: 341.658981125 s
================================================================================================================================================================
Magnetic entities integrated.
Pairs integrated.
Magnetic parameters calculated.
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 15
k point directions: xy
Ebot: -13
Eset: 300
Esetp: 1000
================================================================================================================================================================
Atomic information:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(1) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
[5]Fe(2) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(1) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
Isotropic: 0.34783476777916644
DMI: [5.53740563e-04 1.42358020e-07 2.27549752e-08]
Symmetric-anisotropy: [ 3.04085587e-04 6.89183595e-08 -2.49215900e-07 6.89183595e-08
-4.93936735e-04 5.24663366e-05 -2.49215900e-07 5.24663366e-05
1.89851148e-04]
J: [ 3.48138853e-01 6.89183595e-08 -2.49215900e-07 6.89183595e-08
3.47340831e-01 5.24663366e-05 -2.49215900e-07 5.24663366e-05
3.48024619e-01]
Energies for debugging:
array([[ 3.46973270e-04, 5.01274226e-07, -6.06206899e-07,
3.50103963e-04],
[ 3.49075968e-04, 1.06857880e-10, 3.91573921e-10,
3.51700101e-04],
[ 3.44577700e-04, -4.61633843e-11, -9.16733348e-11,
3.44577606e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.0003517 , 0.00034458, 0.00034697])
Test J_xx = E(y,z) = E(z,y)
0.000351700100715513 0.00034457760601775604
[3]Fe(1) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: 0.2133083205964182
DMI: [ 9.77395336e-03 -1.71505848e-02 -2.50531184e-06]
Symmetric-anisotropy: [ 0.00063826 -0.00205346 0.00155526 -0.00205346 0.00126536 0.00091559
0.00155526 0.00091559 -0.00190362]
J: [ 0.21394658 -0.00205346 0.00155526 -0.00205346 0.21457368 0.00091559
0.00155526 0.00091559 0.2114047 ]
Energies for debugging:
array([[ 2.09552786e-04, 8.85836233e-06, -1.06895444e-05,
2.12830226e-04],
[ 2.13256611e-04, 1.55953293e-05, -1.87058404e-05,
2.13948891e-04],
[ 2.16317132e-04, 2.05095493e-06, 2.05596555e-06,
2.13944277e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00021395, 0.00021632, 0.00020955])
Test J_xx = E(y,z) = E(z,y)
0.0002139488907894629 0.0002139442771288117
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866
Isotropic: -64.1990652847126
DMI: [-3.36554719e+00 5.81679250e+00 5.98938514e-04]
Symmetric-anisotropy: [ 0.9024007 0.05359252 0.07068773 0.05359252 0.51528204 0.03236462
0.07068773 0.03236462 -1.41768273]
J: [-6.32966646e+01 5.35925196e-02 7.06877343e-02 5.35925196e-02
-6.36837832e+01 3.23646213e-02 7.06877343e-02 3.23646213e-02
-6.56167480e+01]
Energies for debugging:
array([[-6.58989484e-02, -3.39791181e-03, 3.33318257e-03,
-6.63392511e-02],
[-6.53345476e-02, -5.88748024e-03, 5.74610477e-03,
-6.56271418e-02],
[-6.10283154e-02, -5.29935811e-05, -5.41914581e-05,
-6.09661874e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06562714, -0.06102832, -0.06589895])
Test J_xx = E(y,z) = E(z,y)
-0.06562714176880605 -0.06096618740895869
[3]Fe(1) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: 0.21288578271842049
DMI: [-2.00783982e-02 1.01211533e-06 1.05202503e-06]
Symmetric-anisotropy: [ 2.14788484e-03 6.88789785e-07 -6.77046017e-07 6.88789785e-07
-3.60175342e-04 -1.77759079e-03 -6.77046017e-07 -1.77759079e-03
-1.78770950e-03]
J: [ 2.15033668e-01 6.88789785e-07 -6.77046017e-07 6.88789785e-07
2.12525607e-01 -1.77759079e-03 -6.77046017e-07 -1.77759079e-03
2.11098073e-01]
Energies for debugging:
array([[ 2.12888094e-04, -1.83008074e-05, 2.18559890e-05,
2.12284870e-04],
[ 2.09308053e-04, -3.35069315e-10, 1.68916135e-09,
2.12557778e-04],
[ 2.12766345e-04, 3.63235247e-10, -1.74081482e-09,
2.17509557e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00021256, 0.00021277, 0.00021289])
Test J_xx = E(y,z) = E(z,y)
0.0002125577781844703 0.00021750955693244014
[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: -64.40900602860754
DMI: [ 6.66852978e+00 -7.33794176e-04 -5.22013428e-04]
Symmetric-anisotropy: [ 2.81831507e-01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05
1.23919957e+00 -9.79655745e-02 7.28304048e-05 -9.79655745e-02
-1.52103108e+00]
J: [-6.41271745e+01 -9.95864576e-05 7.28304048e-05 -9.95864576e-05
-6.31698065e+01 -9.79655745e-02 7.28304048e-05 -9.79655745e-02
-6.59300371e+01]
Energies for debugging:
array([[-6.51430169e-02, 6.76649535e-03, -6.57056420e-03,
-6.54030961e-02],
[-6.67170573e-02, 6.60963771e-07, -8.06624581e-07,
-6.71939352e-02],
[-6.09365168e-02, -4.22426970e-07, 6.21599885e-07,
-6.10604139e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06719394, -0.06093652, -0.06514302])
Test J_xx = E(y,z) = E(z,y)
-0.06719393518677816 -0.06106041385741498
[3]Fe(1) [5]Fe(2) [-1 0 0] d [Ang] 2.583541444641373
Isotropic: 0.21320567745060778
DMI: [9.89526228e-03 1.71523371e-02 5.08375662e-07]
Symmetric-anisotropy: [ 0.00072503 0.0020527 -0.00155485 0.0020527 0.0009888 0.00102463
-0.00155485 0.00102463 -0.00171383]
J: [ 0.21393071 0.0020527 -0.00155485 0.0020527 0.21419448 0.00102463
-0.00155485 0.00102463 0.21149184]
Energies for debugging:
array([[ 2.09743450e-04, 8.87062962e-06, -1.09198949e-05,
2.12089719e-04],
[ 2.13240238e-04, -1.55974916e-05, 1.87071826e-05,
2.13932607e-04],
[ 2.16299244e-04, -2.05219386e-06, -2.05321061e-06,
2.13928806e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00021393, 0.0002163 , 0.00020974])
Test J_xx = E(y,z) = E(z,y)
0.00021393260657957431 0.0002139288059246158
[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: -64.18749916411404
DMI: [-3.34143011e+00 -5.81613454e+00 -8.04864431e-05]
Symmetric-anisotropy: [ 0.90467906 -0.05344778 -0.07078134 -0.05344778 0.5154147 0.03662271
-0.07078134 0.03662271 -1.42009377]
J: [-6.32828201e+01 -5.34477814e-02 -7.07813383e-02 -5.34477814e-02
-6.36720845e+01 3.66227144e-02 -7.07813383e-02 3.66227144e-02
-6.56075929e+01]
Energies for debugging:
array([[-6.58936437e-02, -3.37805282e-03, 3.30480739e-03,
-6.63310120e-02],
[-6.53215421e-02, 5.88691588e-03, -5.74535321e-03,
-6.56142142e-02],
[-6.10131569e-02, 5.33672949e-05, 5.35282678e-05,
-6.09514260e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.06561421, -0.06101316, -0.06589364])
Test J_xx = E(y,z) = E(z,y)
-0.06561421416763057 -0.06095142603633385
[4]Fe(2) [5]Fe(2) [-2 0 0] d [Ang] 5.951322298958084
Isotropic: 4.59955059881751
DMI: [ 0.3863217 0.8953163 -0.65738037]
Symmetric-anisotropy: [-0.02046716 -0.0444248 -0.03977157 -0.0444248 0.43165605 -0.07442493
-0.03977157 -0.07442493 -0.41118888]
J: [ 4.57908344 -0.0444248 -0.03977157 -0.0444248 5.03120664 -0.07442493
-0.03977157 -0.07442493 4.18836172]
Energies for debugging:
array([[ 0.00472963, 0.00046075, -0.0003119 , 0.00466184],
[ 0.00364709, -0.00085554, 0.00093509, 0.0036577 ],
[ 0.00540057, -0.00061296, 0.00070181, 0.00550046]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.0036577 , 0.00540057, 0.00472963])
Test J_xx = E(y,z) = E(z,y)
0.003657703314451758 0.005500463555586455
[4]Fe(2) [5]Fe(2) [-3 0 0] d [Ang] 9.638732176310562
Isotropic: -0.23103792475126567
DMI: [ 0.09123182 0.33044193 -0.36639877]
Symmetric-anisotropy: [-0.08681631 0.00193669 -0.00538302 0.00193669 -0.07518869 -0.03449947
-0.00538302 -0.03449947 0.162005 ]
J: [-0.31785424 0.00193669 -0.00538302 0.00193669 -0.30622661 -0.03449947
-0.00538302 -0.03449947 -0.06903292]
Energies for debugging:
array([[ 9.75938878e-06, 1.25731290e-04, -5.67323532e-05,
-1.49392424e-04],
[-1.47825232e-04, -3.25058913e-04, 3.35824948e-04,
-2.23552488e-04],
[-4.63060805e-04, -3.68335462e-04, 3.64462081e-04,
-4.12155989e-04]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-2.23552488e-04, -4.63060805e-04, 9.75938878e-06])
Test J_xx = E(y,z) = E(z,y)
-0.00022355248815234167 -0.00041215598873809247
================================================================================================================================================================
Runtime information:
Total runtime: 340.88071287500003 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.11835845800000011 s
Hamiltonian conversion and XC field extraction: 0.403 s
Pair and site datastructure creatrions: 0.034 s
k set cration and distribution: 0.022 s
Rotating XC potential: 0.227 s
Greens function inversion: 339.810 s
Calculate energies and magnetic components: 0.266 s

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Fe3GeTe2_benchmark_on_15k_300eset_orb_test.pickle
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Fe3GeTe2_benchmark_on_15k_300eset_orb_test2.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_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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all_atoms.txt
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Number of nodes in the parallel cluster: 4
k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s]Number of magnetic entities being calculated: 6
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 84x84.
k loop: 1% 1/100 [00:01<01:48, 1.10s/it] k loop: 2% 2/100 [00:01<01:05, 1.51it/s] k loop: 3% 3/100 [00:01<00:53, 1.80it/s] k loop: 4% 4/100 [00:02<00:43, 2.19it/s] k loop: 5% 5/100 [00:02<00:38, 2.50it/s] k loop: 6% 6/100 [00:02<00:34, 2.74it/s] k loop: 7% 7/100 [00:03<00:32, 2.90it/s] k loop: 8% 8/100 [00:03<00:30, 3.03it/s] k loop: 9% 9/100 [00:03<00:29, 3.12it/s] k loop: 10% 10/100 [00:04<00:28, 3.13it/s] k loop: 11% 11/100 [00:04<00:28, 3.14it/s] k loop: 12% 12/100 [00:04<00:27, 3.15it/s] k loop: 13% 13/100 [00:04<00:27, 3.16it/s] k loop: 14% 14/100 [00:05<00:27, 3.17it/s] k loop: 15% 15/100 [00:05<00:26, 3.19it/s] k loop: 16% 16/100 [00:05<00:26, 3.21it/s] k loop: 17% 17/100 [00:06<00:25, 3.22it/s] k loop: 18% 18/100 [00:06<00:25, 3.21it/s] k loop: 19% 19/100 [00:06<00:25, 3.21it/s] k loop: 20% 20/100 [00:07<00:24, 3.23it/s] k loop: 21% 21/100 [00:07<00:24, 3.22it/s] k loop: 22% 22/100 [00:07<00:24, 3.21it/s] k loop: 23% 23/100 [00:08<00:24, 3.19it/s] k loop: 24% 24/100 [00:08<00:23, 3.17it/s] k loop: 25% 25/100 [00:08<00:23, 3.18it/s] k loop: 26% 26/100 [00:09<00:23, 3.16it/s] k loop: 27% 27/100 [00:09<00:24, 2.97it/s] k loop: 28% 28/100 [00:09<00:26, 2.76it/s] k loop: 29% 29/100 [00:10<00:25, 2.82it/s] k loop: 30% 30/100 [00:10<00:24, 2.90it/s] k loop: 31% 31/100 [00:10<00:23, 2.97it/s] k loop: 32% 32/100 [00:11<00:22, 3.02it/s] k loop: 33% 33/100 [00:11<00:22, 3.04it/s] k loop: 34% 34/100 [00:11<00:21, 3.05it/s] k loop: 35% 35/100 [00:12<00:21, 3.08it/s] k loop: 36% 36/100 [00:12<00:20, 3.06it/s] k loop: 37% 37/100 [00:12<00:20, 3.08it/s] k loop: 38% 38/100 [00:13<00:20, 3.04it/s] k loop: 39% 39/100 [00:13<00:20, 3.03it/s] k loop: 40% 40/100 [00:13<00:19, 3.04it/s] k loop: 41% 41/100 [00:14<00:19, 3.05it/s] k loop: 42% 42/100 [00:14<00:19, 3.01it/s] k loop: 43% 43/100 [00:14<00:18, 3.03it/s] k loop: 44% 44/100 [00:15<00:18, 3.00it/s] k loop: 45% 45/100 [00:15<00:18, 3.00it/s] k loop: 46% 46/100 [00:15<00:17, 3.00it/s] k loop: 47% 47/100 [00:16<00:17, 3.03it/s] k loop: 48% 48/100 [00:16<00:19, 2.66it/s] k loop: 49% 49/100 [00:17<00:23, 2.19it/s] k loop: 50% 50/100 [00:17<00:21, 2.36it/s] k loop: 51% 51/100 [00:17<00:19, 2.53it/s] k loop: 52% 52/100 [00:18<00:18, 2.66it/s] k loop: 53% 53/100 [00:18<00:17, 2.76it/s] k loop: 54% 54/100 [00:18<00:16, 2.83it/s] k loop: 55% 55/100 [00:19<00:15, 2.89it/s] k loop: 56% 56/100 [00:19<00:16, 2.64it/s] k loop: 57% 57/100 [00:20<00:16, 2.56it/s] k loop: 58% 58/100 [00:20<00:16, 2.48it/s] k loop: 59% 59/100 [00:20<00:15, 2.58it/s] k loop: 60% 60/100 [00:21<00:14, 2.67it/s] k loop: 61% 61/100 [00:21<00:14, 2.75it/s] k loop: 62% 62/100 [00:21<00:13, 2.79it/s] k loop: 63% 63/100 [00:22<00:13, 2.84it/s] k loop: 64% 64/100 [00:22<00:12, 2.88it/s] k loop: 65% 65/100 [00:22<00:12, 2.90it/s] k loop: 66% 66/100 [00:23<00:11, 2.93it/s] k loop: 67% 67/100 [00:23<00:11, 2.95it/s] k loop: 68% 68/100 [00:23<00:10, 2.96it/s] k loop: 69% 69/100 [00:24<00:10, 2.98it/s] k loop: 70% 70/100 [00:24<00:10, 2.95it/s] k loop: 71% 71/100 [00:24<00:09, 2.96it/s] k loop: 72% 72/100 [00:25<00:09, 2.95it/s] k loop: 73% 73/100 [00:25<00:09, 2.86it/s] k loop: 74% 74/100 [00:26<00:09, 2.72it/s] k loop: 75% 75/100 [00:26<00:09, 2.63it/s] k loop: 76% 76/100 [00:26<00:08, 2.69it/s] k loop: 77% 77/100 [00:27<00:08, 2.66it/s] k loop: 78% 78/100 [00:27<00:08, 2.51it/s] k loop: 79% 79/100 [00:27<00:08, 2.56it/s] k loop: 80% 80/100 [00:28<00:07, 2.52it/s] k loop: 81% 81/100 [00:28<00:07, 2.48it/s] k loop: 82% 82/100 [00:29<00:07, 2.47it/s] k loop: 83% 83/100 [00:29<00:08, 2.03it/s] k loop: 84% 84/100 [00:30<00:07, 2.12it/s] k loop: 85% 85/100 [00:30<00:06, 2.20it/s] k loop: 86% 86/100 [00:31<00:06, 2.28it/s] k loop: 87% 87/100 [00:31<00:05, 2.37it/s] k loop: 88% 88/100 [00:31<00:05, 2.38it/s] k loop: 89% 89/100 [00:32<00:04, 2.48it/s] k loop: 90% 90/100 [00:32<00:03, 2.59it/s] k loop: 91% 91/100 [00:33<00:03, 2.67it/s] k loop: 92% 92/100 [00:33<00:02, 2.74it/s] k loop: 93% 93/100 [00:33<00:02, 2.80it/s] k loop: 94% 94/100 [00:34<00:02, 2.82it/s] k loop: 95% 95/100 [00:34<00:01, 2.80it/s] k loop: 96% 96/100 [00:34<00:01, 2.80it/s] k loop: 97% 97/100 [00:35<00:01, 2.76it/s] k loop: 98% 98/100 [00:35<00:00, 2.75it/s] k loop: 99% 99/100 [00:35<00:00, 2.70it/s] k loop: 100% 100/100 [00:36<00:00, 2.65it/s] k loop: 100% 100/100 [00:36<00:00, 2.76it/s]
############################### GROGU OUTPUT ###################################
================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 4
================================================================================
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])]
================================================================================
number of k points: 20
k point directions: xy
================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 50
Esetp: 1000
================================================================================
Atomic informations:
Not yet specified.
================================================================================
Exchange [meV]
--------------------------------------------------------------------------------
Atom1 Atom2 [i j k] d [Ang]
--------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -59.460784608983374
DMI: [-7.73155890e+00 1.05962615e+01 2.21680365e-03 -8.54205178e-04
1.44527058e-04]
Symmetric-anisotropy: [-9.33132578e-01 -1.02533215e-03 -3.10751832e-06]
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -60.569416473077176
DMI: [-0.38257071 0.66548096 0.07063389 -6.22368411 -0.04236017]
Symmetric-anisotropy: [ 3.78638786 -6.13074804 0.00644632]
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -60.55753389874924
DMI: [-0.36873857 0.65357935 0.07063401 6.23608252 0.03586405]
Symmetric-anisotropy: [-3.79781231 6.14756367 0.0064464 ]
[3]Fe(2) [0]Te((all)) [0 0 0] d [Ang] Not yet.
Isotropic: -2.76949147061376
DMI: [ 0.14605696 -0.12099073 -0.03502372 0.11304903 -0.01687337]
Symmetric-anisotropy: [-0.08990806 0.14499925 0.02024691]
[3]Fe(2) [1]Te((all)) [0 0 0] d [Ang] Not yet.
Isotropic: 1.0214984080075677
DMI: [-0.11625593 0.02914825 -0.00599944 0.00392845 0.0009791 ]
Symmetric-anisotropy: [-0.02139133 0.00431715 -0.01848323]
[3]Fe(2) [2]Ge((all)) [0 0 0] d [Ang] Not yet.
Isotropic: -7.942280222355135
DMI: [ 1.80242372e-01 -1.58918940e-01 -3.86257106e-05 -4.61370582e-06
-1.87136478e-02]
Symmetric-anisotropy: [-5.89003655e-02 -2.55180972e-05 1.55753104e-03]
================================================================================
Runtime information:
Total runtime: 37.528785458
--------------------------------------------------------------------------------
Initial setup: 0.13668741699999998
Hamiltonian conversion and XC field extraction: 0.781 s
Pair and site datastructure creatrions: 0.012 s
k set cration and distribution: 0.024 s
Rotating XC potential: 0.504 s
Greens function inversion: 36.015 s
Calculate energies and magnetic components: 0.056 s
k loop: 0% 0/100 [00:36<?, ?it/s]
k loop: 0% 0/100 [00:36<?, ?it/s]
k loop: 0% 0/100 [00:36<?, ?it/s]

60
documentation.md
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@ -1,60 +0,0 @@
# grogu_magn Documentation
## Overview
grogu_magn is a Python package designed for calculating relativistic magnetic interactions from non-orthogonal basis sets. The project is currently in alpha development stage (version 0.0.3).
## Description
This package provides tools and utilities for working with DFT (Density Functional Theory) calculations and magnetic interactions in physics. It specializes in handling relativistic magnetic interactions within the context of non-orthogonal basis sets.
## Authors
- Daniel Pozsar (danielpozsar@student.elte.hu)
- Laszlo Oroszlany (laszlo.oroszlany@ttk.elte.hu)
## System Requirements
- Python >= 3.9
- Operating System: Platform independent
## Dependencies
The package requires the following Python packages:
- numpy
- scipy
- sisl
- netcdf4
- openmpi
- mpi4py
## Installation
The package uses the `hatchling` build system. Installation details will be provided in the project's repository.
## Project Links
- Homepage: https://gitea.vo.elte.hu/et209d/grogu
- Documentation: https://gitea.vo.elte.hu/et209d/grogu
- Repository: https://gitea.vo.elte.hu/et209d/grogu
- Issue Tracker: https://gitea.vo.elte.hu/et209d/grogu
## Development Status
The project is currently in Alpha status (Development Status :: 3 - Alpha), indicating it's in early development phase and may undergo significant changes.
## Testing
The project uses pytest for testing with the following configurations:
- Python path is set to "src/grogu_magn/"
- Includes doctest modules
- Uses importlib import mode
## Keywords
- DFT
- physics
- grogu
- magnetic interactions
## License
This project is licensed under the MIT License.
## Command Line Interface
The package provides a command-line interface through the `grogu` command:
```bash
grogu = "grogu:main"
```
## Project Structure
The main package code is located in the `src/grogu_magn/` directory, following modern Python packaging standards.

239
out with HK = HK + Ef * SK.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_notebook.pickle
Number of nodes in the parallel cluster: 1
================================================================================================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================================================================================================
Parameters for the contour integral:
Number of k points: 15
k point directions: xy
Ebot: -13
Eset: 300
Esetp: 1000
================================================================================================================================================================
Atomic information:
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
[4]Fe(2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
[5]Fe(1) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================================================================================================
Exchange [meV]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Magnetic entity1 Magnetic entity2 [i j k] d [Ang]
----------------------------------------------------------------------------------------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] 2.745163300331324
Isotropic: 3.7364077022979965
DMI: [1.50680376e-04 6.63325925e-06 2.14458459e-07]
Symmetric-anisotropy: [ 7.51357435e-02 -7.11950712e-07 3.59136771e-08 -7.11950712e-07
7.51324470e-02 3.13082991e-08 3.59136771e-08 3.13082991e-08
-1.50268191e-01]
J: [ 3.81154345e+00 -7.11950712e-07 3.59136771e-08 -7.11950712e-07
3.81154015e+00 3.13082991e-08 3.59136771e-08 3.13082991e-08
3.58613951e+00]
Energies for debugging:
array([[ 3.58613658e-03, 1.50649068e-07, -1.50711685e-07,
3.58823154e-03],
[ 3.58614245e-03, -6.66917293e-09, 6.59734558e-09,
3.58823758e-03],
[ 4.03484876e-03, 9.26409172e-10, 4.97492253e-10,
4.03484931e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00358824, 0.00403485, 0.00358614])
Test J_xx = E(y,z) = E(z,y)
0.003588237582808751 0.004034849308800343
[3]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: 1.3665069721027028
DMI: [ 6.01665372e-02 -1.04123577e-01 -2.32184533e-06]
Symmetric-anisotropy: [ 0.00046905 0.00297291 -0.00117676 0.00297291 -0.00302165 -0.0006331
-0.00117676 -0.0006331 0.0025526 ]
J: [ 1.36697602e+00 2.97290780e-03 -1.17675699e-03 2.97290780e-03
1.36348532e+00 -6.33095832e-04 -1.17675699e-03 -6.33095832e-04
1.36905957e+00]
Energies for debugging:
array([[ 1.36869655e-03, 6.07996330e-05, -5.95334413e-05,
1.36354141e-03],
[ 1.36942260e-03, 1.05300334e-04, -1.02946820e-04,
1.36707747e-03],
[ 1.36342924e-03, -2.97522965e-06, -2.97058595e-06,
1.36687457e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136708, 0.00136343, 0.0013687 ])
Test J_xx = E(y,z) = E(z,y)
0.0013670774733037568 0.0013668745662554472
[4]Fe(2) [5]Fe(1) [0 0 0] d [Ang] 2.583501767937866
Isotropic: 1.3665590525954592
DMI: [-6.01423084e-02 1.04104179e-01 -2.13066078e-06]
Symmetric-anisotropy: [ 0.0004341 0.00297286 0.00136618 0.00297286 -0.00305201 0.00083159
0.00136618 0.00083159 0.00261791]
J: [1.36699315e+00 2.97285931e-03 1.36618160e-03 2.97285931e-03
1.36350704e+00 8.31592395e-04 1.36618160e-03 8.31592395e-04
1.36917697e+00]
Energies for debugging:
array([[ 1.36884061e-03, -6.09739008e-05, 5.93107160e-05,
1.36356111e-03],
[ 1.36951332e-03, -1.05470361e-04, 1.02737998e-04,
1.36708800e-03],
[ 1.36345297e-03, -2.97498997e-06, -2.97072865e-06,
1.36689830e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136709, 0.00136345, 0.00136884])
Test J_xx = E(y,z) = E(z,y)
0.0013670880049909515 0.001366898297231859
[3]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: 1.3666275581659808
DMI: [-1.20163250e-01 -3.54573594e-06 6.70818449e-07]
Symmetric-anisotropy: [-4.78793224e-03 -5.40296355e-06 4.35410484e-06 -5.40296355e-06
2.17809565e-03 1.46954942e-03 4.35410484e-06 1.46954942e-03
2.60983659e-03]
J: [ 1.36183963e+00 -5.40296355e-06 4.35410484e-06 -5.40296355e-06
1.36880565e+00 1.46954942e-03 4.35410484e-06 1.46954942e-03
1.36923739e+00]
Energies for debugging:
array([[ 1.36990885e-03, -1.21632799e-04, 1.18693700e-04,
1.36893010e-03],
[ 1.36856594e-03, -8.08368896e-10, -7.89984078e-09,
1.36187154e-03],
[ 1.36868121e-03, 6.07378200e-09, 4.73214510e-09,
1.36180771e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136187, 0.00136868, 0.00136991])
Test J_xx = E(y,z) = E(z,y)
0.00136187154036587 0.0013618077114880157
[4]Fe(2) [5]Fe(1) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: 1.3666148028343932
DMI: [ 1.20163013e-01 -6.22809007e-06 4.59622024e-07]
Symmetric-anisotropy: [-4.76680949e-03 -5.40568363e-06 4.15669294e-06 -5.40568363e-06
2.20342253e-03 -1.46945257e-03 4.15669294e-06 -1.46945257e-03
2.56338696e-03]
J: [ 1.36184799e+00 -5.40568363e-06 4.15669294e-06 -5.40568363e-06
1.36881823e+00 -1.46945257e-03 4.15669294e-06 -1.46945257e-03
1.36917819e+00]
Energies for debugging:
array([[ 1.36992100e-03, 1.21632465e-04, -1.18693560e-04,
1.36894224e-03],
[ 1.36843538e-03, 2.07139714e-09, -1.03847830e-08,
1.36187518e-03],
[ 1.36869421e-03, 5.86530565e-09, 4.94606160e-09,
1.36182081e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136188, 0.00136869, 0.00136992])
Test J_xx = E(y,z) = E(z,y)
0.0013618751762170837 0.0013618208104796187
[3]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.583541444641373
Isotropic: 1.3663664851465724
DMI: [6.01418914e-02 1.04129666e-01 1.11624086e-06]
Symmetric-anisotropy: [ 0.00044657 -0.00296955 0.00117251 -0.00296955 -0.00303728 -0.00083176
0.00117251 -0.00083176 0.00259071]
J: [ 1.36681306e+00 -2.96954847e-03 1.17250768e-03 -2.96954847e-03
1.36332921e+00 -8.31759183e-04 1.17250768e-03 -8.31759183e-04
1.36895719e+00]
Energies for debugging:
array([[ 1.36864715e-03, 6.09736506e-05, -5.93101323e-05,
1.36338366e-03],
[ 1.36926723e-03, -1.05302174e-04, 1.02957159e-04,
1.36692240e-03],
[ 1.36327476e-03, 2.97066471e-06, 2.96843223e-06,
1.36670371e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136692, 0.00136327, 0.00136865])
Test J_xx = E(y,z) = E(z,y)
0.0013669224001181225 0.0013667037105967244
[4]Fe(2) [5]Fe(1) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: 1.3663569094972243
DMI: [-6.01699640e-02 -1.04105528e-01 -7.75522025e-07]
Symmetric-anisotropy: [ 0.00045093 -0.00296959 -0.00137041 -0.00296959 -0.0030254 0.00063314
-0.00137041 0.00063314 0.00257447]
J: [ 1.36680784e+00 -2.96958730e-03 -1.37041361e-03 -2.96958730e-03
1.36333151e+00 6.33143106e-04 -1.37041361e-03 6.33143106e-04
1.36893138e+00]
Energies for debugging:
array([[ 1.36852649e-03, -6.08031071e-05, 5.95368209e-05,
1.36338712e-03],
[ 1.36933627e-03, 1.05475941e-04, -1.02735114e-04,
1.36691071e-03],
[ 1.36327590e-03, 2.96881177e-06, 2.97036282e-06,
1.36670497e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([0.00136691, 0.00136328, 0.00136853])
Test J_xx = E(y,z) = E(z,y)
0.0013669107098080865 0.001366704969722615
[4]Fe(2) [5]Fe(1) [-2 0 0] d [Ang] 5.951322298958084
Isotropic: -0.0034746104317761807
DMI: [-0.00564163 0.00190664 0.00218617]
Symmetric-anisotropy: [ 1.71572275e-04 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04
5.31812409e-05 2.26715191e-04 -6.17520368e-05 2.26715191e-04
-2.24753515e-04]
J: [-3.30303816e-03 -1.64462154e-04 -6.17520368e-05 -1.64462154e-04
-3.42142919e-03 2.26715191e-04 -6.17520368e-05 2.26715191e-04
-3.69936395e-03]
Energies for debugging:
array([[-3.70537194e-06, -5.86835019e-06, 5.41491981e-06,
-3.68176164e-06],
[-3.69335596e-06, -1.84488317e-06, 1.96838725e-06,
-3.62869748e-06],
[-3.16109674e-06, 2.35062932e-06, -2.02170502e-06,
-2.97737884e-06]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-3.62869748e-06, -3.16109674e-06, -3.70537194e-06])
Test J_xx = E(y,z) = E(z,y)
-3.628697478791367e-06 -2.977378835723539e-06
[4]Fe(2) [5]Fe(1) [-3 0 0] d [Ang] 9.638732176310562
Isotropic: 0.00557283408339648
DMI: [-0.00306844 0.00323139 0.00243485]
Symmetric-anisotropy: [ 0.00095486 -0.00049048 -0.00010491 -0.00049048 -0.00065003 -0.00015335
-0.00010491 -0.00015335 -0.00030483]
J: [ 0.00652769 -0.00049048 -0.00010491 -0.00049048 0.0049228 -0.00015335
-0.00010491 -0.00015335 0.00526801]
Energies for debugging:
array([[ 5.39229066e-06, -2.91508841e-06, 3.22178614e-06,
4.70355358e-06],
[ 5.14372081e-06, -3.12647464e-06, 3.33630142e-06,
6.55373590e-06],
[ 5.14204978e-06, 2.92533702e-06, -1.94436895e-06,
6.50165378e-06]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.55373590e-06, 5.14204978e-06, 5.39229066e-06])
Test J_xx = E(y,z) = E(z,y)
6.553735898142947e-06 6.501653779660145e-06
================================================================================================================================================================
Runtime information:
Total runtime: 350.25778825 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 0.13192529200000003 s
Hamiltonian conversion and XC field extraction: 0.516 s
Pair and site datastructure creatrions: 0.060 s
k set cration and distribution: 0.045 s
Rotating XC potential: 0.247 s
Greens function inversion: 349.010 s
Calculate energies and magnetic components: 0.248 s

20
src/grogu_magn/core.py
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@ -1,3 +1,23 @@
# Copyright (c) [2024] [Daniel Pozsar]
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in all
# copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
import numpy as np import numpy as np
from numpy.linalg import inv from numpy.linalg import inv

21
src/grogu_magn/grogu.py
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@ -18,27 +18,6 @@
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE. # SOFTWARE.
# Copyright (c) [2024] [Daniel Pozsar]
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in all
# copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
import os import os
os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=1 os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=1

20
src/grogu_magn/io.py
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@ -1,3 +1,23 @@
# Copyright (c) [2024] [Daniel Pozsar]
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in all
# copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
from argparse import ArgumentParser from argparse import ArgumentParser
from pickle import dump, load from pickle import dump, load

20
src/grogu_magn/magnetism.py
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@ -1,3 +1,23 @@
# Copyright (c) [2024] [Daniel Pozsar]
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in all
# copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
import numpy as np import numpy as np

1
test.py
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@ -18,7 +18,6 @@
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE. # SOFTWARE.
import os import os
os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=1 os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=1

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