From 0f4d249dbd43c7c3660297d856ca31bec5c0aaaf Mon Sep 17 00:00:00 2001
From: Daniel Pozsar <danielpozsar@student.elte.hu>
Date: Thu, 7 Nov 2024 11:22:16 +0100
Subject: [PATCH] added test run for Fermi energy shift

---
 Fe3GeTe2_notebook.pickle       | Bin 0 -> 7494 bytes
 out with HK = HK + Ef * SK.txt | 239 +++++++++++++++++++++++++++++++++
 temp.txt                       | 199 ---------------------------
 3 files changed, 239 insertions(+), 199 deletions(-)
 create mode 100644 Fe3GeTe2_notebook.pickle
 create mode 100644 out with HK = HK + Ef * SK.txt
 delete mode 100644 temp.txt

diff --git a/Fe3GeTe2_notebook.pickle b/Fe3GeTe2_notebook.pickle
new file mode 100644
index 0000000000000000000000000000000000000000..12706e38a291d25d7f780c24d1c86da3d5d36aeb
GIT binary patch
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diff --git a/out with HK = HK + Ef * SK.txt b/out with HK = HK + Ef * SK.txt
new file mode 100644
index 0000000..5016a88
--- /dev/null
+++ b/out with HK = HK + Ef * SK.txt	
@@ -0,0 +1,239 @@
+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
\ No newline at end of file
diff --git a/temp.txt b/temp.txt
deleted file mode 100644
index b605dcf..0000000
--- a/temp.txt
+++ /dev/null
@@ -1,199 +0,0 @@
-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.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:  20
-k point directions:  xy
-Ebot:  -13
-Eset:  100
-Esetp:  10000
-================================================================================================================================================================
-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:  -61.498296406506675
-DMI:  [-9.32930006e-01 -6.96988637e-04 -1.36689594e-06]
-Symmetric-anisotropy:  [ 3.64026416e-01 -9.75305726e-05  1.03837928e-05 -9.75305726e-05
-  2.98408661e+00 -2.59876808e-05  1.03837928e-05 -2.59876808e-05
- -3.34811302e+00]
-J:  [-6.11342700e+01 -9.75305726e-05  1.03837928e-05 -9.75305726e-05
- -5.85142098e+01 -2.59876808e-05  1.03837928e-05 -2.59876808e-05
- -6.48464094e+01]
-Energies for debugging: 
-array([[-6.21997924e-02, -9.32904018e-04,  9.32955993e-04,
-        -6.14479990e-02],
-       [-6.74930265e-02,  6.86604844e-07, -7.07372430e-07,
-        -6.66882231e-02],
-       [-5.55804206e-02,  9.61636767e-08,  9.88974686e-08,
-        -5.55803169e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06668822, -0.05558042, -0.06219979])
-Test J_xx = E(y,z) = E(z,y)
--0.06668822305594396 -0.055580316925466514
-
-[3]Fe(2)        [5]Fe(2)        [0 0 0]        d [Ang] 2.5835033632437767
-Isotropic:  -60.54618555554936
-DMI:  [ 3.78486756e+00 -6.14165405e+00  5.59099134e-04]
-Symmetric-anisotropy:  [ 0.20417082  0.07119707 -0.09312132  0.07119707  0.01235531 -0.04251649
- -0.09312132 -0.04251649 -0.21652613]
-J:  [-6.03420147e+01  7.11970660e-02 -9.31213222e-02  7.11970660e-02
- -6.05338303e+01 -4.25164858e-02 -9.31213222e-02 -4.25164858e-02
- -6.07627117e+01]
-Energies for debugging: 
-array([[-6.08726017e-02,  3.82738404e-03, -3.74235107e-03,
-        -6.11758535e-02],
-       [-6.06528217e-02,  6.23477538e-03, -6.04853273e-03,
-        -6.08746935e-02],
-       [-5.98918070e-02, -7.06379668e-05, -7.17561651e-05,
-        -5.98093360e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06087469, -0.05989181, -0.0608726 ])
-Test J_xx = E(y,z) = E(z,y)
--0.06087469345892933 -0.05980933600539501
-
-[4]Fe(2)        [5]Fe(2)        [0 0 0]        d [Ang] 2.583501767937866
-Isotropic:  -60.54212757392337
-DMI:  [-3.79967167e+00  6.15419703e+00  5.59764090e-04]
-Symmetric-anisotropy:  [ 0.20573682  0.0711945   0.08981327  0.0711945   0.0059668   0.03643624
-  0.08981327  0.03643624 -0.21170362]
-J:  [-6.03363908e+01  7.11945020e-02  8.98132684e-02  7.11945020e-02
- -6.05361608e+01  3.64362362e-02  8.98132684e-02  3.64362362e-02
- -6.07538312e+01]
-Energies for debugging: 
-array([[-6.08690792e-02, -3.83610790e-03,  3.76323543e-03,
-        -6.11804573e-02],
-       [-6.06385832e-02, -6.24401030e-03,  6.06438376e-03,
-        -6.08633835e-02],
-       [-5.98918643e-02, -7.06347379e-05, -7.17542661e-05,
-        -5.98093980e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06086338, -0.05989186, -0.06086908])
-Test J_xx = E(y,z) = E(z,y)
--0.0608633834990491 -0.059809398001364436
-
-[3]Fe(2)        [5]Fe(2)        [-1 -1  0]        d [Ang] 2.5834973202859075
-Isotropic:  -60.53930274234898
-DMI:  [-7.20262359e+00  3.30922312e-04 -5.12682125e-04]
-Symmetric-anisotropy:  [-4.62470099e-02 -1.05109909e-04  1.11455444e-04 -1.05109909e-04
-  2.54462404e-01  1.15662485e-01  1.11455444e-04  1.15662485e-01
- -2.08215394e-01]
-J:  [-6.05855498e+01 -1.05109909e-04  1.11455444e-04 -1.05109909e-04
- -6.02848403e+01  1.15662485e-01  1.11455444e-04  1.15662485e-01
- -6.07475181e+01]
-Energies for debugging: 
-array([[-6.06216770e-02, -7.31828608e-03,  7.08696111e-03,
-        -6.08002127e-02],
-       [-6.08733593e-02, -4.42377757e-07,  2.19466868e-07,
-        -6.12370668e-02],
-       [-5.97694679e-02, -4.07572216e-07,  6.17792035e-07,
-        -5.99340327e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06123707, -0.05976947, -0.06062168])
-Test J_xx = E(y,z) = E(z,y)
--0.061237066792013795 -0.05993403271250145
-
-[4]Fe(2)        [5]Fe(2)        [-1 -1  0]        d [Ang] 2.583495745338251
-Isotropic:  -60.54260994469562
-DMI:  [ 7.20261281e+00 -7.79978899e-04 -5.10345027e-04]
-Symmetric-anisotropy:  [-4.49940133e-02 -1.04644259e-04  1.76885445e-05 -1.04644259e-04
-  2.57575083e-01 -1.15643556e-01  1.76885445e-05 -1.15643556e-01
- -2.12581070e-01]
-J:  [-6.05876040e+01 -1.04644259e-04  1.76885445e-05 -1.04644259e-04
- -6.02850349e+01 -1.15643556e-01  1.76885445e-05 -1.15643556e-01
- -6.07551910e+01]
-Energies for debugging: 
-array([[-6.06219750e-02,  7.31825637e-03, -7.08696926e-03,
-        -6.08004936e-02],
-       [-6.08884070e-02,  7.62290354e-07, -7.97667443e-07,
-        -6.12410736e-02],
-       [-5.97695761e-02, -4.05700767e-07,  6.14989286e-07,
-        -5.99341343e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06124107, -0.05976958, -0.06062198])
-Test J_xx = E(y,z) = E(z,y)
--0.06124107359965607 -0.059934134316324196
-
-[3]Fe(2)        [5]Fe(2)        [-1  0  0]        d [Ang] 2.583541444641373
-Isotropic:  -60.53142529259683
-DMI:  [ 3.79939696e+00  6.14174265e+00 -4.60077462e-05]
-Symmetric-anisotropy:  [ 0.2042796  -0.07107711  0.09303406 -0.07107711  0.01020684 -0.03654049
-  0.09303406 -0.03654049 -0.21448644]
-J:  [-6.03271457e+01 -7.10771078e-02  9.30340570e-02 -7.10771078e-02
- -6.05212185e+01 -3.65404867e-02  9.30340570e-02 -3.65404867e-02
- -6.07459117e+01]
-Energies for debugging: 
-array([[-6.08543628e-02,  3.83593745e-03, -3.76285647e-03,
-        -6.11652643e-02],
-       [-6.06374606e-02, -6.23477670e-03,  6.04870859e-03,
-        -6.08592084e-02],
-       [-5.98771726e-02,  7.10311000e-05,  7.11231155e-05,
-        -5.97950830e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06085921, -0.05987717, -0.06085436])
-Test J_xx = E(y,z) = E(z,y)
--0.06085920839939711 -0.059795082988255574
-
-[4]Fe(2)        [5]Fe(2)        [-1  0  0]        d [Ang] 2.5835398672184064
-Isotropic:  -60.52706082282313
-DMI:  [-3.78470017e+00 -6.15374066e+00 -4.69844827e-05]
-Symmetric-anisotropy:  [ 0.2054248  -0.07107452 -0.08989469 -0.07107452  0.00801517  0.04261804
- -0.08989469  0.04261804 -0.21343998]
-J:  [-6.03216360e+01 -7.10745234e-02 -8.98946890e-02 -7.10745234e-02
- -6.05190457e+01  4.26180387e-02 -8.98946890e-02  4.26180387e-02
- -6.07405008e+01]
-Energies for debugging: 
-array([[-6.08579041e-02, -3.82731821e-03,  3.74208213e-03,
-        -6.11607909e-02],
-       [-6.06230975e-02,  6.24363535e-03, -6.06384598e-03,
-        -6.08480575e-02],
-       [-5.98773004e-02,  7.10275389e-05,  7.11215079e-05,
-        -5.97952145e-02]])
-J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
-array([-0.06084806, -0.0598773 , -0.0608579 ])
-Test J_xx = E(y,z) = E(z,y)
--0.060848057523824294 -0.05979521451219277
-
-================================================================================================================================================================
-Runtime information: 
-Total runtime: 264.50463125 s
-----------------------------------------------------------------------------------------------------------------------------------------------------------------
-Initial setup: 0.17141095800000006 s
-Hamiltonian conversion and XC field extraction: 1.047 s
-Pair and site datastructure creatrions: 0.036 s
-k set cration and distribution: 0.029 s
-Rotating XC potential: 0.329 s
-Greens function inversion: 262.683 s
-Calculate energies and magnetic components: 0.209 s