grogu/out with HK = HK + Ef * SK.txt

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