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small difference in isotropic, could be a convergence thing, but otherwise it speaks for itself :)

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class-solution
Daniel Pozsar 2 months ago
parent 2aaaf3d59d
commit 4b3a6de669
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LATEST_RUN_ON_KOMONDOR_AND_GROGU_MATLAB
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Total charge: 39.93682211852279
Total charge: 39.937913835302076
Total charge: 40.012607110907126
Magnetic entities integrated.
Pairs integrated.
Magnetic parameters calculated.
##################################################################### GROGU OUTPUT #############################################################################
================================================================================================================================================================
Input file:
./lat3_791/Fe3GeTe2.fdf
Output file:
./Fe3GeTe2_benchmark_on_100k_600eset_final_test.pickle
Number of nodes in the parallel cluster: 8
================================================================================================================================================================
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: 100
k point directions: xy
Ebot: -15
Eset: 600
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: -86.34442888188431
DMI: [ 1.26959080e-01 -6.68807559e-04 -3.62770994e-07]
Symmetric-anisotropy: [ 6.77397756e-01 -8.36063246e-05 -7.29981887e-05 -8.36063246e-05
6.84252238e-01 -2.46503172e-04 -7.29981887e-05 -2.46503172e-04
-1.36164999e+00]
J: [-8.56670311e+01 -8.36063246e-05 -7.29981887e-05 -8.36063246e-05
-8.56601766e+01 -2.46503172e-04 -7.29981887e-05 -2.46503172e-04
-8.77060789e+01]
Energies for debugging:
array([[-8.76976821e-02, 1.27205583e-04, -1.26712576e-04,
-8.78732914e-02],
[-8.77144756e-02, 7.41805748e-07, -5.95809371e-07,
-8.78869396e-02],
[-8.34470619e-02, 8.32435536e-08, 8.39690956e-08,
-8.34471227e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.08788694, -0.08344706, -0.08769768])
Test J_xx = E(y,z) = E(z,y)
-0.08788693955919667 -0.08344712269177329
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.5835033632437767
Isotropic: -42.135738635547185
DMI: [ 1.14985913 -1.98675214 0.0109073 ]
Symmetric-anisotropy: [ 0.11829377 0.13803139 -0.06754341 0.13803139 -0.1258364 -0.04029948
-0.06754341 -0.04029948 0.00754263]
J: [-4.20174449e+01 1.38031387e-01 -6.75434084e-02 1.38031387e-01
-4.22615750e+01 -4.02994850e-02 -6.75434084e-02 -4.02994850e-02
-4.21281960e+01]
Energies for debugging:
array([[-0.04223303, 0.00119016, -0.00110956, -0.04240784],
[-0.04202336, 0.0020543 , -0.00191921, -0.04207956],
[-0.04211531, -0.00012712, -0.00014894, -0.04195533]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.04207956, -0.04211531, -0.04223303])
Test J_xx = E(y,z) = E(z,y)
-0.04207956278909725 -0.04195532693971167
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] 2.583501767937866
Isotropic: -42.13756331215063
DMI: [-1.14605424 2.04251866 0.01090899]
Symmetric-anisotropy: [ 0.11988385 0.13803161 0.0551642 0.13803161 -0.12943909 0.03047108
0.0551642 0.03047108 0.00955523]
J: [-4.20176795e+01 1.38031610e-01 5.51641982e-02 1.38031610e-01
-4.22670024e+01 3.04710785e-02 5.51641982e-02 3.04710785e-02
-4.21280081e+01]
Energies for debugging:
array([[-0.04223534, -0.00117653, 0.00111558, -0.04241802],
[-0.04202068, -0.00209768, 0.00198735, -0.04207936],
[-0.04211599, -0.00012712, -0.00014894, -0.041956 ]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.04207936, -0.04211599, -0.04223534])
Test J_xx = E(y,z) = E(z,y)
-0.04207935696294549 -0.0419560019581248
[3]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.5834973202859075
Isotropic: -42.14772703529168
DMI: [-2.31377877e+00 1.31005845e-03 -1.17939618e-02]
Symmetric-anisotropy: [-2.67391508e-01 -2.42945028e-04 9.46271135e-04 -2.42945028e-04
2.59883170e-01 7.17582186e-02 9.46271135e-04 7.17582186e-02
7.50833764e-03]
J: [-4.24151185e+01 -2.42945028e-04 9.46271135e-04 -2.42945028e-04
-4.18878439e+01 7.17582186e-02 9.46271135e-04 7.17582186e-02
-4.21402187e+01]
Energies for debugging:
array([[-4.18938511e-02, -2.38553699e-03, 2.24202055e-03,
-4.18980295e-02],
[-4.23865863e-02, -2.25632958e-06, 3.63787311e-07,
-4.26334620e-02],
[-4.18776582e-02, -1.15510168e-05, 1.20369068e-05,
-4.21967751e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.04263346, -0.04187766, -0.04189385])
Test J_xx = E(y,z) = E(z,y)
-0.04263346199013239 -0.04219677509632287
[4]Fe(2) [5]Fe(2) [-1 -1 0] d [Ang] 2.583495745338251
Isotropic: -42.145453555729674
DMI: [ 2.31622405e+00 1.01134560e-03 -1.17956355e-02]
Symmetric-anisotropy: [-2.65342856e-01 -2.43008373e-04 3.22482902e-04 -2.43008373e-04
2.58475375e-01 -7.16741491e-02 3.22482902e-04 -7.16741491e-02
6.86748114e-03]
J: [-4.24107964e+01 -2.43008373e-04 3.22482902e-04 -2.43008373e-04
-4.18869782e+01 -7.16741491e-02 3.22482902e-04 -7.16741491e-02
-4.21385861e+01]
Energies for debugging:
array([[-4.18915056e-02, 2.38789820e-03, -2.24454990e-03,
-4.18956238e-02],
[-4.23856665e-02, -1.33382850e-06, 6.88862698e-07,
-4.26241428e-02],
[-4.18783326e-02, -1.15526271e-05, 1.20386439e-05,
-4.21974500e-02]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.04262414, -0.04187833, -0.04189151])
Test J_xx = E(y,z) = E(z,y)
-0.0426241428261591 -0.04219744999692707
[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835414446413725
Isotropic: -42.129623558740505
DMI: [1.14621946e+00 1.98931941e+00 8.94174395e-04]
Symmetric-anisotropy: [ 0.11573153 -0.13810044 0.06662932 -0.13810044 -0.12877265 -0.03057518
0.06662932 -0.03057518 0.01304111]
J: [-4.20138920e+01 -1.38100436e-01 6.66293166e-02 -1.38100436e-01
-4.22583962e+01 -3.05751769e-02 6.66293166e-02 -3.05751769e-02
-4.21165824e+01]
Energies for debugging:
array([[-0.04221921, 0.00117679, -0.00111564, -0.04240089],
[-0.04201396, -0.00205595, 0.00192269, -0.04207138],
[-0.0421159 , 0.00013899, 0.00013721, -0.0419564 ]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.04207138, -0.0421159 , -0.04221921])
Test J_xx = E(y,z) = E(z,y)
-0.04207138043334055 -0.04195640361455671
[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] 2.5835398672184064
Isotropic: -42.12730921546265
DMI: [-1.14743982e+00 -2.03983518e+00 8.95442025e-04]
Symmetric-anisotropy: [ 0.11306029 -0.13810087 -0.05589985 -0.13810087 -0.12635809 0.04017865
-0.05589985 0.04017865 0.0132978 ]
J: [-4.20142489e+01 -1.38100866e-01 -5.58998501e-02 -1.38100866e-01
-4.22536673e+01 4.01786543e-02 -5.58998501e-02 4.01786543e-02
-4.21140114e+01]
Energies for debugging:
array([[-0.04221703, -0.00118762, 0.00110726, -0.04239074],
[-0.04201099, 0.00209574, -0.00198394, -0.04207141],
[-0.04211659, 0.000139 , 0.00013721, -0.04195709]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.04207141, -0.04211659, -0.04221703])
Test J_xx = E(y,z) = E(z,y)
-0.04207140711748633 -0.04195709073578825
[4]Fe(2) [5]Fe(2) [-2 0 0] d [Ang] 5.951322298958084
Isotropic: -1.8232451301996326
DMI: [ 0.02705666 0.33317704 -0.59092579]
Symmetric-anisotropy: [ 0.13387827 0.05652754 0.02339254 0.05652754 -0.12675634 -0.0364858
0.02339254 -0.0364858 -0.00712192]
J: [-1.68936686 0.05652754 0.02339254 0.05652754 -1.95000147 -0.0364858
0.02339254 -0.0364858 -1.83036705]
Energies for debugging:
array([[-1.84775366e-03, 6.35424602e-05, 9.42913717e-06,
-2.05719754e-03],
[-1.81298045e-03, -3.56569571e-04, 3.09784500e-04,
-1.78595999e-03],
[-1.84280541e-03, -6.47453327e-04, 5.34398256e-04,
-1.59277373e-03]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([-0.00178596, -0.00184281, -0.00184775])
Test J_xx = E(y,z) = E(z,y)
-0.0017859599945927644 -0.0015927737292729515
[4]Fe(2) [5]Fe(2) [-3 0 0] d [Ang] 9.638732176310562
Isotropic: 0.08415238341059932
DMI: [ 0.02765926 -0.01193683 -0.08860892]
Symmetric-anisotropy: [-0.01463505 -0.02335298 -0.0115624 -0.02335298 0.01019026 -0.00490545
-0.0115624 -0.00490545 0.00444478]
J: [ 0.06951734 -0.02335298 -0.0115624 -0.02335298 0.09434264 -0.00490545
-0.0115624 -0.00490545 0.08859717]
Energies for debugging:
array([[ 7.78485206e-05, 3.25647165e-05, -2.27538126e-05,
1.23484184e-04],
[ 9.93458145e-05, 2.34992299e-05, -3.74434418e-07,
6.87808473e-05],
[ 6.52011050e-05, -6.52559373e-05, 1.11961900e-04,
7.02538287e-05]])
J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
array([6.87808473e-05, 6.52011050e-05, 7.78485206e-05])
Test J_xx = E(y,z) = E(z,y)
6.878084728235458e-05 7.025382868651086e-05
================================================================================================================================================================
Runtime information:
Total runtime: 3558.681470017007 s
----------------------------------------------------------------------------------------------------------------------------------------------------------------
Initial setup: 1.776719820976723 s
Hamiltonian conversion and XC field extraction: 0.413 s
Pair and site datastructure creatrions: 0.008 s
k set cration and distribution: 0.047 s
Rotating XC potential: 0.284 s
Greens function inversion: 3555.639 s
Calculate energies and magnetic components: 0.515 s
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
k loop: 0%| | 0/1250 [00:00<?, ?it/s]
real 59m32.849s
user 0m0.011s
sys 0m0.020s
========================================
Atom Angstrom
# Label, x y z Sx Sy Sz #Q Lx Ly Lz Jx Jy Jz
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Te1 1.8955 1.0943 13.1698 -0.0000 0.0000 -0.1543 # 5.9345 -0.0000 0.0000 -0.0537 -0.0000 0.0000 -0.2080
Te2 1.8955 1.0943 7.4002 0.0000 -0.0000 -0.1543 # 5.9345 0.0000 -0.0000 -0.0537 0.0000 -0.0000 -0.2080
Ge3 -0.0000 2.1887 10.2850 0.0000 0.0000 -0.1605 # 3.1927 -0.0000 0.0000 0.0012 0.0000 0.0000 -0.1593
Fe4 -0.0000 0.0000 11.6576 0.0001 -0.0001 2.0466 # 8.3044 0.0000 -0.0000 0.1606 0.0001 -0.0001 2.2072
Fe5 -0.0000 0.0000 8.9124 -0.0001 0.0001 2.0466 # 8.3044 -0.0000 0.0000 0.1606 -0.0001 0.0001 2.2072
Fe6 1.8955 1.0944 10.2850 0.0000 0.0000 1.5824 # 8.3296 -0.0000 -0.0000 0.0520 -0.0000 0.0000 1.6344
==================================================================================================================================
Exchange meV
--------------------------------------------------------------------------------
# at1 at2 i j k # d (Ang)
--------------------------------------------------------------------------------
Fe4 Fe5 0 0 0 # 2.7452
Isotropic -82.0854
DMI 0.12557 -0.00082199 6.9668e-08
Symmetric-anisotropy -0.60237 -0.83842 -0.00032278 -1.2166e-05 -3.3923e-05
--------------------------------------------------------------------------------
Fe4 Fe6 0 0 0 # 2.5835
Isotropic -41.9627
DMI 1.1205 -1.9532 0.0018386
Symmetric-anisotropy 0.26007 -0.00013243 0.12977 -0.069979 -0.042066
--------------------------------------------------------------------------------
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