grogu/all_atoms.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:  6
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)    [0]Te((all))    [0 0 0]    d [Ang] Not yet.
Isotropic:  -2.76949147061376
DMI:  [ 0.14605696 -0.12099073 -0.03502372  0.11304903 -0.01687337]
Symmetric-anisotropy:  [-0.08990806  0.14499925  0.02024691]

[3]Fe(2)    [1]Te((all))    [0 0 0]    d [Ang] Not yet.
Isotropic:  1.0214984080075677
DMI:  [-0.11625593  0.02914825 -0.00599944  0.00392845  0.0009791 ]
Symmetric-anisotropy:  [-0.02139133  0.00431715 -0.01848323]

[3]Fe(2)    [2]Ge((all))    [0 0 0]    d [Ang] Not yet.
Isotropic:  -7.942280222355135
DMI:  [ 1.80242372e-01 -1.58918940e-01 -3.86257106e-05 -4.61370582e-06
 -1.87136478e-02]
Symmetric-anisotropy:  [-5.89003655e-02 -2.55180972e-05  1.55753104e-03]

================================================================================
Runtime information:
Total runtime:  37.528785458
--------------------------------------------------------------------------------
Initial setup:  0.13668741699999998
Hamiltonian conversion and XC field extraction: 0.781 s
Pair and site datastructure creatrions: 0.012 s
k set cration and distribution: 0.024 s
Rotating XC potential: 0.504 s
Greens function inversion: 36.015 s
Calculate energies and magnetic components: 0.056 s

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