From 4b091373d9236d32f117e19e3055d8c483e7d8dd Mon Sep 17 00:00:00 2001
From: Daniel Pozsar <danielpozsar@student.elte.hu>
Date: Thu, 31 Oct 2024 14:49:09 +0100
Subject: [PATCH] comparing results with grogu on
 Jij_for_Marci_6p45ang/CrBr.fdf

---
 Jij_for_Marci_6p45ang/slurm-8257341.out | 250 ++++++++++++++++++++++++
 Jij_for_Marci_6p45ang/slurm-8257348.out | 250 ++++++++++++++++++++++++
 Jij_for_Marci_6p45ang/slurm-8257491.out | 250 ++++++++++++++++++++++++
 Jij_for_Marci_6p45ang/slurm-8304951.out | 250 ++++++++++++++++++++++++
 4 files changed, 1000 insertions(+)
 create mode 100644 Jij_for_Marci_6p45ang/slurm-8257341.out
 create mode 100644 Jij_for_Marci_6p45ang/slurm-8257348.out
 create mode 100644 Jij_for_Marci_6p45ang/slurm-8257491.out
 create mode 100644 Jij_for_Marci_6p45ang/slurm-8304951.out

diff --git a/Jij_for_Marci_6p45ang/slurm-8257341.out b/Jij_for_Marci_6p45ang/slurm-8257341.out
new file mode 100644
index 0000000..2b5bcde
--- /dev/null
+++ b/Jij_for_Marci_6p45ang/slurm-8257341.out
@@ -0,0 +1,250 @@
+Number of nodes 1
+Number of MPI task on a node 64
+Number of total MPI tasks 64
+Number of openMP threads per MPI task 1
+Total number of cores involved 64
+
+Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster:  64
+Parallel inversion of Greens function
+
k loop:   0%|          | 0/7 [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 108x108.
+
k loop:  14%|█▍        | 1/7 [00:04<00:24,  4.07s/it]
k loop:  29%|██▊       | 2/7 [00:06<00:14,  2.85s/it]
k loop:  43%|████▎     | 3/7 [00:08<00:09,  2.46s/it]
k loop:  57%|█████▋    | 4/7 [00:09<00:06,  2.24s/it]
k loop:  71%|███████▏  | 5/7 [00:11<00:04,  2.17s/it]
k loop:  86%|████████▌ | 6/7 [00:14<00:02,  2.11s/it]
k loop: 100%|██████████| 7/7 [00:15<00:00,  2.02s/it]
k loop: 100%|██████████| 7/7 [00:15<00:00,  2.26s/it]
+##################################################################### GROGU OUTPUT #############################################################################
+================================================================================================================================================================
+Input file:
+Not yet specified.
+Number of nodes in the parallel cluster:  64
+================================================================================================================================================================
+Cell [Ang]:
+[[ 6.47        0.          0.        ]
+ [-3.235       5.60318436  0.        ]
+ [ 0.          0.         29.999449  ]]
+================================================================================================================================================================
+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:  100
+Esetp:  10000
+================================================================================================================================================================
+Atomic informations:
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[atom index]Element(orbitals)        x [Ang]        y [Ang]        z [Ang]        Sx        Sy        Sz        Q        Lx        Ly        Lz        Jx        Jy        Jz
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        0.025224941687312104        -0.014371429816522993        -0.020792425897793128
+
+[1]Cr(2)        3.2508367285399955        1.8478445793345957        -0.02082986959108256
+
+[2]Br(2)        2.1053343349045215        0.10721337338160676        -1.471910834765145
+
+================================================================================================================================================================
+Exchange [meV]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Magnetic entity1        Magnetic entity2       [i  j  k]       d [Ang]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        [1]Cr(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  15.90836165067354
+DMI:  [-3.16654270e-05  1.93500182e-05 -1.65970963e-04]
+Symmetric-anisotropy:  [-0.03894121 -0.01396294 -0.07637737  0.05290471 -0.08706917]
+Energies for debugging:
+array([[ 1.58943987e-02,  8.70375051e-05,  8.71008360e-05,
+         1.59612658e-02],
+       [ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
+         1.58694204e-02],
+       [ 1.59565276e-02,  7.62113974e-05,  7.65433393e-05,
+         1.58683852e-02]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.01586942, 0.01595653, 0.0158944 ])
+Test J_xx = E(y,z) = E(z,y)
+0.015869420445002995 0.015868385194848057
+
+[0]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.14695330168746168
+DMI:  [ 8.04786051e-05  8.29296122e-04 -9.32466298e-05]
+Symmetric-anisotropy:  [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06  8.03216056e-04
+ -2.97997917e-06]
+Energies for debugging:
+array([[ 1.46948497e-04,  8.34585843e-08, -7.74986260e-08,
+         1.46931419e-04],
+       [ 1.46989385e-04, -8.03216056e-07,  8.55376188e-07,
+         1.46979990e-04],
+       [ 1.46949642e-04, -8.66354779e-08,  9.98577817e-08,
+         1.46908936e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014698, 0.00014695, 0.00014695])
+Test J_xx = E(y,z) = E(z,y)
+0.00014697998960073652 0.00014690893569516624
+
+[1]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.1469731605992632
+DMI:  [ 7.83788393e-04 -3.25035269e-04  9.34589465e-05]
+Symmetric-anisotropy:  [-1.73504286e-05  1.26358479e-05 -2.08696079e-05 -2.97644377e-04
+  3.22078139e-07]
+Energies for debugging:
+array([[ 1.46985796e-04,  7.83466315e-07, -7.84110471e-07,
+         1.46977875e-04],
+       [ 1.46919141e-04,  2.97644377e-07, -3.52426161e-07,
+         1.46955810e-04],
+       [ 1.46912689e-04,  1.14328554e-07, -7.25893386e-08,
+         1.46921531e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014696, 0.00014691, 0.00014699])
+Test J_xx = E(y,z) = E(z,y)
+0.00014695581017063145 0.0001469215309076908
+
+[0]Cr(2)        [1]Cr(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.07109840766580862
+DMI:  [0.05467447 0.05463587 0.04391803]
+Symmetric-anisotropy:  [-0.00279705  0.00298114 -0.00220864  0.05458736  0.00488741]
+Energies for debugging:
+array([[ 7.40795481e-05,  4.97870665e-05, -5.95618826e-05,
+         7.09143156e-05],
+       [ 7.39234865e-05, -5.45873602e-05,  5.46843739e-05,
+         6.83013593e-05],
+       [ 7.12596401e-05,  4.61266748e-05, -4.17093865e-05,
+         6.85906414e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.83013592883832e-05 6.85906413550501e-05
+
+[0]Cr(2)        [2]Br(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.00023105282680082305
+DMI:  [-0.00022448 -0.00022949 -0.00020359]
+Symmetric-anisotropy:  [-1.11141395e-05  1.39928056e-05 -1.44472811e-06 -2.29623972e-04
+  6.10778461e-06]
+Energies for debugging:
+array([[ 2.45045632e-07, -2.30589616e-07,  2.18374047e-07,
+         2.28174161e-07],
+       [ 2.08788367e-07,  2.29623972e-07, -2.29352041e-07,
+         2.19938687e-07],
+       [ 2.15491113e-07, -2.02148518e-07,  2.05037975e-07,
+         2.11075022e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.1993868726344913e-07 2.110750221146239e-07
+
+[0]Cr(2)        [1]Cr(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0710937699641311
+DMI:  [-0.05468941 -0.05463277 -0.04390372]
+Symmetric-anisotropy:  [-0.00279475  0.00298116 -0.00220659 -0.0546789   0.0048848 ]
+Energies for debugging:
+array([[ 7.40749292e-05, -5.95742148e-05,  4.98046074e-05,
+         7.09073593e-05],
+       [ 7.39191494e-05,  5.46788974e-05, -5.45866509e-05,
+         6.82990213e-05],
+       [ 7.12366370e-05, -4.16971303e-05,  4.61103177e-05,
+         6.85665879e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.829902134071799e-05 6.85665878988483e-05
+
+[0]Cr(2)        [2]Br(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0002495368295260474
+DMI:  [0.00022156 0.00022207 0.00023201]
+Symmetric-anisotropy:  [ 8.06503033e-06 -1.30660752e-05  2.25065800e-06  2.26127192e-04
+ -2.25682970e-06]
+Energies for debugging:
+array([[ 2.36470754e-07,  2.23818068e-07, -2.19304409e-07,
+         2.54537874e-07],
+       [ 2.74309591e-07, -2.26127192e-07,  2.18010709e-07,
+         2.57601860e-07],
+       [ 2.66169147e-07,  2.29761234e-07, -2.34262550e-07,
+         2.64274187e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.5760185985804024e-07 2.642741871386656e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+================================================================================================================================================================
+Runtime information:
+Total runtime: 39.31602262600063 s
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Initial setup: 20.750079108000136 s
+Hamiltonian conversion and XC field extraction: 1.591 s
+Pair and site datastructure creatrions: 0.018 s
+k set cration and distribution: 0.007 s
+Rotating XC potential: 1.409 s
+Greens function inversion: 15.437 s
+Calculate energies and magnetic components: 0.104 s
+
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+real	2m21.941s
+user	0m0.006s
+sys	0m0.011s
diff --git a/Jij_for_Marci_6p45ang/slurm-8257348.out b/Jij_for_Marci_6p45ang/slurm-8257348.out
new file mode 100644
index 0000000..004fbe5
--- /dev/null
+++ b/Jij_for_Marci_6p45ang/slurm-8257348.out
@@ -0,0 +1,250 @@
+Number of nodes 1
+Number of MPI task on a node 64
+Number of total MPI tasks 64
+Number of openMP threads per MPI task 1
+Total number of cores involved 64
+
+Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster:  64
+Sequentila inversion of Greens function
+
k loop:   0%|          | 0/7 [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 108x108.
+
k loop:  14%|█▍        | 1/7 [00:03<00:20,  3.34s/it]
k loop:  29%|██▊       | 2/7 [00:04<00:10,  2.07s/it]
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k loop: 100%|██████████| 7/7 [00:10<00:00,  1.26s/it]
k loop: 100%|██████████| 7/7 [00:10<00:00,  1.49s/it]
+##################################################################### GROGU OUTPUT #############################################################################
+================================================================================================================================================================
+Input file:
+Not yet specified.
+Number of nodes in the parallel cluster:  64
+================================================================================================================================================================
+Cell [Ang]:
+[[ 6.47        0.          0.        ]
+ [-3.235       5.60318436  0.        ]
+ [ 0.          0.         29.999449  ]]
+================================================================================================================================================================
+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:  100
+Esetp:  10000
+================================================================================================================================================================
+Atomic informations:
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[atom index]Element(orbitals)        x [Ang]        y [Ang]        z [Ang]        Sx        Sy        Sz        Q        Lx        Ly        Lz        Jx        Jy        Jz
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        0.025224941687312104        -0.014371429816522993        -0.020792425897793128
+
+[1]Cr(2)        3.2508367285399955        1.8478445793345957        -0.02082986959108256
+
+[2]Br(2)        2.1053343349045215        0.10721337338160676        -1.471910834765145
+
+================================================================================================================================================================
+Exchange [meV]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Magnetic entity1        Magnetic entity2       [i  j  k]       d [Ang]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        [1]Cr(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  15.90836165067354
+DMI:  [-3.16654270e-05  1.93500182e-05 -1.65970963e-04]
+Symmetric-anisotropy:  [-0.03894121 -0.01396294 -0.07637737  0.05290471 -0.08706917]
+Energies for debugging:
+array([[ 1.58943987e-02,  8.70375051e-05,  8.71008360e-05,
+         1.59612658e-02],
+       [ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
+         1.58694204e-02],
+       [ 1.59565276e-02,  7.62113974e-05,  7.65433393e-05,
+         1.58683852e-02]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.01586942, 0.01595653, 0.0158944 ])
+Test J_xx = E(y,z) = E(z,y)
+0.015869420445002995 0.015868385194848057
+
+[0]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.14695330168746168
+DMI:  [ 8.04786051e-05  8.29296122e-04 -9.32466298e-05]
+Symmetric-anisotropy:  [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06  8.03216056e-04
+ -2.97997917e-06]
+Energies for debugging:
+array([[ 1.46948497e-04,  8.34585843e-08, -7.74986260e-08,
+         1.46931419e-04],
+       [ 1.46989385e-04, -8.03216056e-07,  8.55376188e-07,
+         1.46979990e-04],
+       [ 1.46949642e-04, -8.66354779e-08,  9.98577817e-08,
+         1.46908936e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014698, 0.00014695, 0.00014695])
+Test J_xx = E(y,z) = E(z,y)
+0.00014697998960073652 0.00014690893569516624
+
+[1]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.1469731605992632
+DMI:  [ 7.83788393e-04 -3.25035269e-04  9.34589465e-05]
+Symmetric-anisotropy:  [-1.73504286e-05  1.26358479e-05 -2.08696079e-05 -2.97644377e-04
+  3.22078139e-07]
+Energies for debugging:
+array([[ 1.46985796e-04,  7.83466315e-07, -7.84110471e-07,
+         1.46977875e-04],
+       [ 1.46919141e-04,  2.97644377e-07, -3.52426161e-07,
+         1.46955810e-04],
+       [ 1.46912689e-04,  1.14328554e-07, -7.25893386e-08,
+         1.46921531e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014696, 0.00014691, 0.00014699])
+Test J_xx = E(y,z) = E(z,y)
+0.00014695581017063145 0.0001469215309076908
+
+[0]Cr(2)        [1]Cr(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.07109840766580862
+DMI:  [0.05467447 0.05463587 0.04391803]
+Symmetric-anisotropy:  [-0.00279705  0.00298114 -0.00220864  0.05458736  0.00488741]
+Energies for debugging:
+array([[ 7.40795481e-05,  4.97870665e-05, -5.95618826e-05,
+         7.09143156e-05],
+       [ 7.39234865e-05, -5.45873602e-05,  5.46843739e-05,
+         6.83013593e-05],
+       [ 7.12596401e-05,  4.61266748e-05, -4.17093865e-05,
+         6.85906414e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.83013592883832e-05 6.85906413550501e-05
+
+[0]Cr(2)        [2]Br(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.00023105282680082305
+DMI:  [-0.00022448 -0.00022949 -0.00020359]
+Symmetric-anisotropy:  [-1.11141395e-05  1.39928056e-05 -1.44472811e-06 -2.29623972e-04
+  6.10778461e-06]
+Energies for debugging:
+array([[ 2.45045632e-07, -2.30589616e-07,  2.18374047e-07,
+         2.28174161e-07],
+       [ 2.08788367e-07,  2.29623972e-07, -2.29352041e-07,
+         2.19938687e-07],
+       [ 2.15491113e-07, -2.02148518e-07,  2.05037975e-07,
+         2.11075022e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.1993868726344913e-07 2.110750221146239e-07
+
+[0]Cr(2)        [1]Cr(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0710937699641311
+DMI:  [-0.05468941 -0.05463277 -0.04390372]
+Symmetric-anisotropy:  [-0.00279475  0.00298116 -0.00220659 -0.0546789   0.0048848 ]
+Energies for debugging:
+array([[ 7.40749292e-05, -5.95742148e-05,  4.98046074e-05,
+         7.09073593e-05],
+       [ 7.39191494e-05,  5.46788974e-05, -5.45866509e-05,
+         6.82990213e-05],
+       [ 7.12366370e-05, -4.16971303e-05,  4.61103177e-05,
+         6.85665879e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.829902134071799e-05 6.85665878988483e-05
+
+[0]Cr(2)        [2]Br(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0002495368295260474
+DMI:  [0.00022156 0.00022207 0.00023201]
+Symmetric-anisotropy:  [ 8.06503033e-06 -1.30660752e-05  2.25065800e-06  2.26127192e-04
+ -2.25682970e-06]
+Energies for debugging:
+array([[ 2.36470754e-07,  2.23818068e-07, -2.19304409e-07,
+         2.54537874e-07],
+       [ 2.74309591e-07, -2.26127192e-07,  2.18010709e-07,
+         2.57601860e-07],
+       [ 2.66169147e-07,  2.29761234e-07, -2.34262550e-07,
+         2.64274187e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.5760185985804024e-07 2.642741871386656e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+================================================================================================================================================================
+Runtime information:
+Total runtime: 14.991804759018123 s
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Initial setup: 0.06297025497769937 s
+Hamiltonian conversion and XC field extraction: 0.759 s
+Pair and site datastructure creatrions: 0.008 s
+k set cration and distribution: 0.003 s
+Rotating XC potential: 0.430 s
+Greens function inversion: 13.638 s
+Calculate energies and magnetic components: 0.089 s
+
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+real	0m18.002s
+user	0m0.009s
+sys	0m0.009s
diff --git a/Jij_for_Marci_6p45ang/slurm-8257491.out b/Jij_for_Marci_6p45ang/slurm-8257491.out
new file mode 100644
index 0000000..e099f78
--- /dev/null
+++ b/Jij_for_Marci_6p45ang/slurm-8257491.out
@@ -0,0 +1,250 @@
+Number of nodes 1
+Number of MPI task on a node 64
+Number of total MPI tasks 64
+Number of openMP threads per MPI task 1
+Total number of cores involved 64
+
+Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster:  64
+Parallel2 inversion of Greens function
+
k loop:   0%|          | 0/7 [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 108x108.
+
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k loop: 100%|██████████| 7/7 [00:16<00:00,  2.35s/it]
+##################################################################### GROGU OUTPUT #############################################################################
+================================================================================================================================================================
+Input file:
+Not yet specified.
+Number of nodes in the parallel cluster:  64
+================================================================================================================================================================
+Cell [Ang]:
+[[ 6.47        0.          0.        ]
+ [-3.235       5.60318436  0.        ]
+ [ 0.          0.         29.999449  ]]
+================================================================================================================================================================
+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:  100
+Esetp:  10000
+================================================================================================================================================================
+Atomic informations:
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[atom index]Element(orbitals)        x [Ang]        y [Ang]        z [Ang]        Sx        Sy        Sz        Q        Lx        Ly        Lz        Jx        Jy        Jz
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        0.025224941687312104        -0.014371429816522993        -0.020792425897793128
+
+[1]Cr(2)        3.2508367285399955        1.8478445793345957        -0.02082986959108256
+
+[2]Br(2)        2.1053343349045215        0.10721337338160676        -1.471910834765145
+
+================================================================================================================================================================
+Exchange [meV]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Magnetic entity1        Magnetic entity2       [i  j  k]       d [Ang]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        [1]Cr(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  15.90836165067354
+DMI:  [-3.16654270e-05  1.93500182e-05 -1.65970963e-04]
+Symmetric-anisotropy:  [-0.03894121 -0.01396294 -0.07637737  0.05290471 -0.08706917]
+Energies for debugging:
+array([[ 1.58943987e-02,  8.70375051e-05,  8.71008360e-05,
+         1.59612658e-02],
+       [ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
+         1.58694204e-02],
+       [ 1.59565276e-02,  7.62113974e-05,  7.65433393e-05,
+         1.58683852e-02]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.01586942, 0.01595653, 0.0158944 ])
+Test J_xx = E(y,z) = E(z,y)
+0.015869420445002995 0.015868385194848057
+
+[0]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.14695330168746168
+DMI:  [ 8.04786051e-05  8.29296122e-04 -9.32466298e-05]
+Symmetric-anisotropy:  [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06  8.03216056e-04
+ -2.97997917e-06]
+Energies for debugging:
+array([[ 1.46948497e-04,  8.34585843e-08, -7.74986260e-08,
+         1.46931419e-04],
+       [ 1.46989385e-04, -8.03216056e-07,  8.55376188e-07,
+         1.46979990e-04],
+       [ 1.46949642e-04, -8.66354779e-08,  9.98577817e-08,
+         1.46908936e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014698, 0.00014695, 0.00014695])
+Test J_xx = E(y,z) = E(z,y)
+0.00014697998960073652 0.00014690893569516624
+
+[1]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.1469731605992632
+DMI:  [ 7.83788393e-04 -3.25035269e-04  9.34589465e-05]
+Symmetric-anisotropy:  [-1.73504286e-05  1.26358479e-05 -2.08696079e-05 -2.97644377e-04
+  3.22078139e-07]
+Energies for debugging:
+array([[ 1.46985796e-04,  7.83466315e-07, -7.84110471e-07,
+         1.46977875e-04],
+       [ 1.46919141e-04,  2.97644377e-07, -3.52426161e-07,
+         1.46955810e-04],
+       [ 1.46912689e-04,  1.14328554e-07, -7.25893386e-08,
+         1.46921531e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014696, 0.00014691, 0.00014699])
+Test J_xx = E(y,z) = E(z,y)
+0.00014695581017063145 0.0001469215309076908
+
+[0]Cr(2)        [1]Cr(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.07109840766580862
+DMI:  [0.05467447 0.05463587 0.04391803]
+Symmetric-anisotropy:  [-0.00279705  0.00298114 -0.00220864  0.05458736  0.00488741]
+Energies for debugging:
+array([[ 7.40795481e-05,  4.97870665e-05, -5.95618826e-05,
+         7.09143156e-05],
+       [ 7.39234865e-05, -5.45873602e-05,  5.46843739e-05,
+         6.83013593e-05],
+       [ 7.12596401e-05,  4.61266748e-05, -4.17093865e-05,
+         6.85906414e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.83013592883832e-05 6.85906413550501e-05
+
+[0]Cr(2)        [2]Br(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.00023105282680082305
+DMI:  [-0.00022448 -0.00022949 -0.00020359]
+Symmetric-anisotropy:  [-1.11141395e-05  1.39928056e-05 -1.44472811e-06 -2.29623972e-04
+  6.10778461e-06]
+Energies for debugging:
+array([[ 2.45045632e-07, -2.30589616e-07,  2.18374047e-07,
+         2.28174161e-07],
+       [ 2.08788367e-07,  2.29623972e-07, -2.29352041e-07,
+         2.19938687e-07],
+       [ 2.15491113e-07, -2.02148518e-07,  2.05037975e-07,
+         2.11075022e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.1993868726344913e-07 2.110750221146239e-07
+
+[0]Cr(2)        [1]Cr(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0710937699641311
+DMI:  [-0.05468941 -0.05463277 -0.04390372]
+Symmetric-anisotropy:  [-0.00279475  0.00298116 -0.00220659 -0.0546789   0.0048848 ]
+Energies for debugging:
+array([[ 7.40749292e-05, -5.95742148e-05,  4.98046074e-05,
+         7.09073593e-05],
+       [ 7.39191494e-05,  5.46788974e-05, -5.45866509e-05,
+         6.82990213e-05],
+       [ 7.12366370e-05, -4.16971303e-05,  4.61103177e-05,
+         6.85665879e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.829902134071799e-05 6.85665878988483e-05
+
+[0]Cr(2)        [2]Br(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0002495368295260474
+DMI:  [0.00022156 0.00022207 0.00023201]
+Symmetric-anisotropy:  [ 8.06503033e-06 -1.30660752e-05  2.25065800e-06  2.26127192e-04
+ -2.25682970e-06]
+Energies for debugging:
+array([[ 2.36470754e-07,  2.23818068e-07, -2.19304409e-07,
+         2.54537874e-07],
+       [ 2.74309591e-07, -2.26127192e-07,  2.18010709e-07,
+         2.57601860e-07],
+       [ 2.66169147e-07,  2.29761234e-07, -2.34262550e-07,
+         2.64274187e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.5760185985804024e-07 2.642741871386656e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+================================================================================================================================================================
+Runtime information:
+Total runtime: 30.525278027999775 s
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Initial setup: 11.850827106999532 s
+Hamiltonian conversion and XC field extraction: 1.562 s
+Pair and site datastructure creatrions: 0.018 s
+k set cration and distribution: 0.007 s
+Rotating XC potential: 1.366 s
+Greens function inversion: 15.627 s
+Calculate energies and magnetic components: 0.094 s
+
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+real	0m48.454s
+user	0m0.008s
+sys	0m0.009s
diff --git a/Jij_for_Marci_6p45ang/slurm-8304951.out b/Jij_for_Marci_6p45ang/slurm-8304951.out
new file mode 100644
index 0000000..8d4a8ee
--- /dev/null
+++ b/Jij_for_Marci_6p45ang/slurm-8304951.out
@@ -0,0 +1,250 @@
+Number of nodes 1
+Number of MPI task on a node 64
+Number of total MPI tasks 64
+Number of openMP threads per MPI task 1
+Total number of cores involved 64
+
+Are you sure you want to clear all loaded modules!? [n] Number of nodes in the parallel cluster:  64
+Sequential2 inversion of Greens function
+
k loop:   0%|          | 0/7 [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 108x108.
+
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k loop: 100%|██████████| 7/7 [00:12<00:00,  1.77s/it]
+##################################################################### GROGU OUTPUT #############################################################################
+================================================================================================================================================================
+Input file:
+Not yet specified.
+Number of nodes in the parallel cluster:  64
+================================================================================================================================================================
+Cell [Ang]:
+[[ 6.47        0.          0.        ]
+ [-3.235       5.60318436  0.        ]
+ [ 0.          0.         29.999449  ]]
+================================================================================================================================================================
+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:  100
+Esetp:  10000
+================================================================================================================================================================
+Atomic informations:
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[atom index]Element(orbitals)        x [Ang]        y [Ang]        z [Ang]        Sx        Sy        Sz        Q        Lx        Ly        Lz        Jx        Jy        Jz
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        0.025224941687312104        -0.014371429816522993        -0.020792425897793128
+
+[1]Cr(2)        3.2508367285399955        1.8478445793345957        -0.02082986959108256
+
+[2]Br(2)        2.1053343349045215        0.10721337338160676        -1.471910834765145
+
+================================================================================================================================================================
+Exchange [meV]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Magnetic entity1        Magnetic entity2       [i  j  k]       d [Ang]
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+[0]Cr(2)        [1]Cr(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  15.90836165067354
+DMI:  [-3.16654270e-05  1.93500182e-05 -1.65970963e-04]
+Symmetric-anisotropy:  [-0.03894121 -0.01396294 -0.07637737  0.05290471 -0.08706917]
+Energies for debugging:
+array([[ 1.58943987e-02,  8.70375051e-05,  8.71008360e-05,
+         1.59612658e-02],
+       [ 1.58974998e-02, -5.29047117e-05, -5.28660117e-05,
+         1.58694204e-02],
+       [ 1.59565276e-02,  7.62113974e-05,  7.65433393e-05,
+         1.58683852e-02]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.01586942, 0.01595653, 0.0158944 ])
+Test J_xx = E(y,z) = E(z,y)
+0.015869420445002995 0.015868385194848057
+
+[0]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.14695330168746168
+DMI:  [ 8.04786051e-05  8.29296122e-04 -9.32466298e-05]
+Symmetric-anisotropy:  [ 2.66879133e-05 -4.80515996e-06 -6.61115192e-06  8.03216056e-04
+ -2.97997917e-06]
+Energies for debugging:
+array([[ 1.46948497e-04,  8.34585843e-08, -7.74986260e-08,
+         1.46931419e-04],
+       [ 1.46989385e-04, -8.03216056e-07,  8.55376188e-07,
+         1.46979990e-04],
+       [ 1.46949642e-04, -8.66354779e-08,  9.98577817e-08,
+         1.46908936e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014698, 0.00014695, 0.00014695])
+Test J_xx = E(y,z) = E(z,y)
+0.00014697998960073652 0.00014690893569516624
+
+[1]Cr(2)        [2]Br(2)             [0 0 0]    d [Ang] Not yet.
+Isotropic:  0.1469731605992632
+DMI:  [ 7.83788393e-04 -3.25035269e-04  9.34589465e-05]
+Symmetric-anisotropy:  [-1.73504286e-05  1.26358479e-05 -2.08696079e-05 -2.97644377e-04
+  3.22078139e-07]
+Energies for debugging:
+array([[ 1.46985796e-04,  7.83466315e-07, -7.84110471e-07,
+         1.46977875e-04],
+       [ 1.46919141e-04,  2.97644377e-07, -3.52426161e-07,
+         1.46955810e-04],
+       [ 1.46912689e-04,  1.14328554e-07, -7.25893386e-08,
+         1.46921531e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([0.00014696, 0.00014691, 0.00014699])
+Test J_xx = E(y,z) = E(z,y)
+0.00014695581017063145 0.0001469215309076908
+
+[0]Cr(2)        [1]Cr(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.07109840766580862
+DMI:  [0.05467447 0.05463587 0.04391803]
+Symmetric-anisotropy:  [-0.00279705  0.00298114 -0.00220864  0.05458736  0.00488741]
+Energies for debugging:
+array([[ 7.40795481e-05,  4.97870665e-05, -5.95618826e-05,
+         7.09143156e-05],
+       [ 7.39234865e-05, -5.45873602e-05,  5.46843739e-05,
+         6.83013593e-05],
+       [ 7.12596401e-05,  4.61266748e-05, -4.17093865e-05,
+         6.85906414e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.83013593e-05, 7.12596401e-05, 7.40795481e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.83013592883832e-05 6.85906413550501e-05
+
+[0]Cr(2)        [2]Br(2)             [1 0 0]    d [Ang] Not yet.
+Isotropic:  0.00023105282680082305
+DMI:  [-0.00022448 -0.00022949 -0.00020359]
+Symmetric-anisotropy:  [-1.11141395e-05  1.39928056e-05 -1.44472811e-06 -2.29623972e-04
+  6.10778461e-06]
+Energies for debugging:
+array([[ 2.45045632e-07, -2.30589616e-07,  2.18374047e-07,
+         2.28174161e-07],
+       [ 2.08788367e-07,  2.29623972e-07, -2.29352041e-07,
+         2.19938687e-07],
+       [ 2.15491113e-07, -2.02148518e-07,  2.05037975e-07,
+         2.11075022e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.19938687e-07, 2.15491113e-07, 2.45045632e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.1993868726344913e-07 2.110750221146239e-07
+
+[0]Cr(2)        [1]Cr(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0710937699641311
+DMI:  [-0.05468941 -0.05463277 -0.04390372]
+Symmetric-anisotropy:  [-0.00279475  0.00298116 -0.00220659 -0.0546789   0.0048848 ]
+Energies for debugging:
+array([[ 7.40749292e-05, -5.95742148e-05,  4.98046074e-05,
+         7.09073593e-05],
+       [ 7.39191494e-05,  5.46788974e-05, -5.45866509e-05,
+         6.82990213e-05],
+       [ 7.12366370e-05, -4.16971303e-05,  4.61103177e-05,
+         6.85665879e-05]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([6.82990213e-05, 7.12366370e-05, 7.40749292e-05])
+Test J_xx = E(y,z) = E(z,y)
+6.829902134071799e-05 6.85665878988483e-05
+
+[0]Cr(2)        [2]Br(2)             [-1  0  0]    d [Ang] Not yet.
+Isotropic:  0.0002495368295260474
+DMI:  [0.00022156 0.00022207 0.00023201]
+Symmetric-anisotropy:  [ 8.06503033e-06 -1.30660752e-05  2.25065800e-06  2.26127192e-04
+ -2.25682970e-06]
+Energies for debugging:
+array([[ 2.36470754e-07,  2.23818068e-07, -2.19304409e-07,
+         2.54537874e-07],
+       [ 2.74309591e-07, -2.26127192e-07,  2.18010709e-07,
+         2.57601860e-07],
+       [ 2.66169147e-07,  2.29761234e-07, -2.34262550e-07,
+         2.64274187e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([2.57601860e-07, 2.66169147e-07, 2.36470754e-07])
+Test J_xx = E(y,z) = E(z,y)
+2.5760185985804024e-07 2.642741871386656e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+[0]Cr(2)        [1]Cr(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -0.13916263336484125
+DMI:  [ 0.00037132 -0.00039614 -0.00015597]
+Symmetric-anisotropy:  [-0.00102498  0.0015071  -0.00046852 -0.00081715  0.00086043]
+Energies for debugging:
+array([[-1.37655532e-04, -4.89101676e-07, -1.23174956e-06,
+        -1.39644756e-04],
+       [-1.37567886e-04,  8.17151935e-07,  2.48699839e-08,
+        -1.40187612e-04],
+       [-1.39336420e-04,  3.12543937e-07,  6.24487333e-07,
+        -1.39877724e-04]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-0.00014019, -0.00013934, -0.00013766])
+Test J_xx = E(y,z) = E(z,y)
+-0.0001401876118324741 -0.00013987772361730144
+
+[0]Cr(2)        [2]Br(2)             [0 1 0]    d [Ang] Not yet.
+Isotropic:  -9.996068916408544e-05
+DMI:  [-8.86903416e-05 -1.24612299e-04 -8.69470422e-05]
+Symmetric-anisotropy:  [ 1.88827043e-05 -7.45124239e-06  6.80103897e-07 -1.17087280e-04
+ -6.85509726e-06]
+Energies for debugging:
+array([[-1.07411932e-07, -8.18352444e-08,  9.55454389e-08,
+        -1.11392151e-07],
+       [-8.10178337e-08,  1.17087280e-07, -1.32137317e-07,
+        -8.10779849e-08],
+       [-1.66803642e-07, -8.76271461e-08,  8.62669383e-08,
+        -1.66397807e-07]])
+J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)
+array([-8.10779849e-08, -1.66803642e-07, -1.07411932e-07])
+Test J_xx = E(y,z) = E(z,y)
+-8.10779849065115e-08 -1.6639780703323503e-07
+
+================================================================================================================================================================
+Runtime information:
+Total runtime: 30.712568514049053 s
+----------------------------------------------------------------------------------------------------------------------------------------------------------------
+Initial setup: 14.80907717673108 s
+Hamiltonian conversion and XC field extraction: 1.024 s
+Pair and site datastructure creatrions: 0.009 s
+k set cration and distribution: 0.003 s
+Rotating XC potential: 0.498 s
+Greens function inversion: 14.261 s
+Calculate energies and magnetic components: 0.107 s
+
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+real	0m57.327s
+user	0m0.006s
+sys	0m0.017s