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running tests

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class-solution
Daniel Pozsar 2 months ago
parent 0b8b0065d0
commit 7addb1693d
6 changed files with 315 additions and 0 deletions
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Fe3GeTe2.pickle
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Fe3GeTe2_benchmark_on_15k_300eset.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.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_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
================================================================================================================================================================

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