grogu/Fe3GeTe2_benchmark_on_15k_300eset_orb_test.log

================================================================================================================================================================
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