grogu/simmetries.txt

Number of nodes in the parallel cluster:  4

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k loop:   0% 0/100 [00:00<?, ?it/s]Number of magnetic entities being calculated:  3
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.

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k loop: 
############################### 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)    [4]Fe(2)    [-1  0  0]    d [Ang] Not yet.
Isotropic:  -2.8126561936571113
DMI:  [-2.13036930e+00  2.12113650e+00 -1.15876881e-03  1.21597832e-03
 -3.82889721e-04]
Symmetric-anisotropy:  [ 6.06216550e-01  1.65863149e-04 -7.08970077e-06]

[3]Fe(2)    [5]Fe(2)    [-1  0  0]    d [Ang] Not yet.
Isotropic:  -6.632424073374205
DMI:  [-0.67789101  0.73512516 -0.03120852  7.69153574  0.03112759]
Symmetric-anisotropy:  [5.94798961 7.6408739  6.50853286]

[3]Fe(2)    [4]Fe(2)    [1 0 0]    d [Ang] Not yet.
Isotropic:  -4.7207835764097394
DMI:  [-2.11695855e-01 -1.88028223e+00  1.05835226e-05 -1.03316787e-03
  8.36865493e-04]
Symmetric-anisotropy:  [ 7.63450180e-01 -3.81117143e-04  5.86749095e-06]

[3]Fe(2)    [5]Fe(2)    [1 0 0]    d [Ang] Not yet.
Isotropic:  -6.214233340151194
DMI:  [ 4.11507584e-01 -3.77553764e-03 -2.48385400e-02 -4.29528744e+00
  1.08981268e-01]
Symmetric-anisotropy:  [-6.15499102 -4.29890748 -6.16472834]

[3]Fe(2)    [4]Fe(2)    [ 0 -1  0]    d [Ang] Not yet.
Isotropic:  -3.4636353917354374
DMI:  [ 0.1019479   2.85695253 -0.03948534  0.3670612   0.04783194]
Symmetric-anisotropy:  [-1.37861735e-02  3.40298270e-01  6.43031013e-06]

[3]Fe(2)    [5]Fe(2)    [ 0 -1  0]    d [Ang] Not yet.
Isotropic:  -0.16440230179059723
DMI:  [0.03598949 0.18262092 0.00868944 0.35936314 0.00610426]
Symmetric-anisotropy:  [-0.34092127  0.35586356  0.00589118]

[3]Fe(2)    [4]Fe(2)    [0 1 0]    d [Ang] Not yet.
Isotropic:  -5.582632299818422
DMI:  [ 2.18039489 -1.25058397  0.13106217  0.45989655 -0.05702247]
Symmetric-anisotropy:  [-9.37614656e-02  4.95671083e-01 -5.31876420e-06]

[3]Fe(2)    [5]Fe(2)    [0 1 0]    d [Ang] Not yet.
Isotropic:  -0.2565503383305444
DMI:  [ 0.23312087 -0.42413096 -0.02052235  0.2509258  -0.02076644]
Symmetric-anisotropy:  [-0.32690519  0.27669077 -0.00562126]

[4]Fe(2)    [5]Fe(2)    [-1  0  0]    d [Ang] Not yet.
Isotropic:  -6.128256753571549
DMI:  [ 0.31014172  0.23111069 -0.03120608  4.2460402  -0.09698692]
Symmetric-anisotropy:  [6.19497698 4.23351577 6.50855465]

================================================================================
Runtime information:
Total runtime:  38.489369708
--------------------------------------------------------------------------------
Initial setup:  0.141595916
Hamiltonian conversion and XC field extraction: 0.812 s
Pair and site datastructure creatrions: 0.016 s
k set cration and distribution: 0.023 s
Rotating XC potential: 0.509 s
Greens function inversion: 36.922 s
Calculate energies and magnetic components: 0.065 s

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