diff --git a/README.md b/README.md
index a7063c3..3bb84b6 100644
--- a/README.md
+++ b/README.md
@@ -11,3 +11,18 @@
 [x] Efficient calculation of Green's functions
 [] Calculation of energy and momentum resolved derivatives
 [] Parallel BZ and serial energy integral
+
+# Building wheel 
+https://packaging.python.org/en/latest/tutorials/packaging-projects/
+
+
+Build wheel: python -m build
+
+Push to pypi(testpypi for beginners): python3 -m twine upload --repository testpypi dist/*
+
+Ehhez kellenek tokenek:
+You will be prompted for a username and password. For the username, use __token__. For the password, use the token value, including the pypi- prefix.
+
+
+Végfelhasználóknak (egyelőre testpypi): python3 -m pip install --index-url https://test.pypi.org/simple/ example-package-YOUR-USERNAME-HERE
+
diff --git a/all_atoms.txt b/all_atoms.txt
new file mode 100644
index 0000000..4380d9f
--- /dev/null
+++ b/all_atoms.txt
@@ -0,0 +1,88 @@
+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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+############################### 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
+
k loop:   0% 0/100 [00:36<?, ?it/s]
+
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+
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diff --git a/pyproject.toml b/pyproject.toml
index ce2a21a..e8ab9a1 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -16,7 +16,7 @@ kewords = [
     "physics",
     "grogu"
 ]
-requires-python = "==3.9"
+requires-python = ">=3.12"
 dependencies = [
   "numpy",
   "scipy",
@@ -28,7 +28,7 @@ dependencies = [
 classifiers = [
     "Development Status :: 3 - Alpha",
     "Programming Language :: Python",
-    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.12",
     "Programming Language :: Python :: 3 :: Only",
     "Topic :: Scientific/Engineering :: Physics",
     "License :: OSI Approved :: MIT License",
diff --git a/requirements.txt b/requirements.txt
index 6e19b41..82fa52d 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,8 +1,8 @@
 # Package dependencies
 argparse
-numpy>=1.24.4
-scipy==1.10.1
+numpy
+scipy
 sisl==0.14.3
-netcdf4==1.6.2
+netcdf4
 openmpi
 mpi4py
\ No newline at end of file
diff --git a/simmetries.txt b/simmetries.txt
new file mode 100644
index 0000000..745e814
--- /dev/null
+++ b/simmetries.txt
@@ -0,0 +1,120 @@
+Number of nodes in the parallel cluster:  4
+
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k loop:   0% 0/100 [00:00<?, ?it/s]
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:  99% 99/100 [00:36<00:00,  2.59it/s]
k loop: 100% 100/100 [00:37<00:00,  2.65it/s]
k loop: 100% 100/100 [00:37<00:00,  2.69it/s]
+############################### 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
+
k loop:   0% 0/100 [00:37<?, ?it/s]
+
k loop:   0% 0/100 [00:37<?, ?it/s]
+
k loop:   0% 0/100 [00:37<?, ?it/s]
diff --git a/src/grogu/useful.py b/src/grogu/useful.py
index 6b02e23..227faff 100644
--- a/src/grogu/useful.py
+++ b/src/grogu/useful.py
@@ -224,3 +224,24 @@ def calculate_exchange_tensor(pair):
     J_S = -0.5 * np.array([o3[1] + o3[2], o2[1] + o2[1], o1[1] + o1[2]])  # yz, zx, xy
     D = 0.5 * np.array([o1[1] - o1[2], o2[2] - o2[1], o3[1] - o3[2]])  # x, y, z
     return J_ii.sum() / 3, D, np.concatenate([J_ii[:2] - J_ii.sum()/3, J_S]).flatten()
+
+def print_atomic_indices(pair, magnetic_entities, dh):
+    atomic_indices = ""
+    atoms = magnetic_entities[pair["ai"]]
+    if "l" not in atoms.keys():
+        atoms["l"] = "all"
+    if isinstance(atoms["atom"], int):
+        atomic_indices += f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})"
+    if isinstance(atoms, list):
+        atomic_indices += [f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" for atom in atoms["atom"]]
+    atoms = magnetic_entities[pair["aj"]]
+    if "l" not in atoms.keys():
+        atoms["l"] = "all"
+    atomic_indices += "    "
+    if isinstance(atoms["atom"], int):
+        atomic_indices += f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})"
+    if isinstance(atoms, list):
+        atomic_indices += [f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" for atom in atoms["atom"]]
+
+    atomic_indices += f"    {pair['Ruc']}    d [Ang] Not yet."
+    return atomic_indices
\ No newline at end of file
diff --git a/test.ipynb b/test.ipynb
index b64d79e..0df2a1f 100644
--- a/test.ipynb
+++ b/test.ipynb
@@ -9,7 +9,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "[Daniels-MacBook-Air.local:09850] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Daniels-MacBook-Air.501/jf.0/320733184/sm_segment.Daniels-MacBook-Air.501.131e0000.0 could be created.\n"
+      "[Daniels-Air:14645] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Daniels-Air.501/jf.0/2182938624/sm_segment.Daniels-Air.501.821d0000.0 could be created.\n"
      ]
     }
    ],
@@ -375,7 +375,7 @@
       "Number of magnetic entities being calculated:  3\n",
       "We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.\n",
       "The shape of the Hamiltonian and the Greens function is 84x84.\n",
-      "k loop: 100%|██████████| 400/400 [03:05<00:00,  2.15it/s]\n"
+      "k loop: 100%|██████████| 400/400 [02:02<00:00,  3.28it/s]\n"
      ]
     }
    ],
@@ -484,28 +484,28 @@
       "--------------------------------------------------------------------------------\n",
       "Atom1    Atom2   [i  j  k]   d [Ang]\n",
       "--------------------------------------------------------------------------------\n",
-      "0 1 [0 0 0] distance\n",
+      "[3]Fe(2)    [4]Fe(2)    [0 0 0]    d [Ang] Not yet.\n",
       "Isotropic:  -60.893309223088636\n",
       "DMI:  [-5.95741551e+00  7.27737654e+00  6.90431275e-04 -8.11057566e-04\n",
       " -5.49031203e-06]\n",
       "Symmetric-anisotropy:  [-9.32966923e-01 -8.92579299e-04 -2.04258660e-06]\n",
       "\n",
-      "0 2 [0 0 0] distance\n",
+      "[3]Fe(2)    [5]Fe(2)    [0 0 0]    d [Ang] Not yet.\n",
       "Isotropic:  -60.556512255197724\n",
       "DMI:  [-0.34565796  0.65919757  0.07106945 -6.23149871 -0.0424978 ]\n",
       "Symmetric-anisotropy:  [ 3.78506176e+00 -6.13838308e+00  3.59037036e-03]\n",
       "\n",
       "================================================================================\n",
       "Runtime information: \n",
-      "Total runtime:  187.525066541\n",
+      "Total runtime:  122.858218916\n",
       "--------------------------------------------------------------------------------\n",
-      "Initial setup:  0.275851458\n",
-      "Hamiltonian conversion and XC field extraction: 1.232 s\n",
-      "Pair and site datastructure creatrions: 0.025 s\n",
-      "k set cration and distribution: 0.029 s\n",
-      "Rotating XC potential: 0.366 s\n",
-      "Greens function inversion: 185.537 s\n",
-      "Calculate energies and magnetic components: 0.060 s\n"
+      "Initial setup:  0.09334370799999991\n",
+      "Hamiltonian conversion and XC field extraction: 0.666 s\n",
+      "Pair and site datastructure creatrions: 0.020 s\n",
+      "k set cration and distribution: 0.013 s\n",
+      "Rotating XC potential: 0.220 s\n",
+      "Greens function inversion: 121.809 s\n",
+      "Calculate energies and magnetic components: 0.036 s\n"
      ]
     }
    ],
@@ -590,7 +590,7 @@
     "        J_S = J_S * sisl.unit_convert(\"eV\", \"meV\")\n",
     "        D = D * sisl.unit_convert(\"eV\", \"meV\")\n",
     "        \n",
-    "        print(pair[\"ai\"], pair[\"aj\"], pair[\"Ruc\"], \"distance\")\n",
+    "        print(print_atomic_indices(pair, magnetic_entities, dh))\n",
     "        print(\"Isotropic: \", J_iso)\n",
     "        print(\"DMI: \", D)\n",
     "        print(\"Symmetric-anisotropy: \", J_S)\n",
@@ -609,81 +609,192 @@
     "    print(f\"Calculate energies and magnetic components: {end_time - green_function_inversion_time:.3f} s\")\n"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "(-0.06089330922308864, array([-9.32966923e-04, -8.92579299e-07, -2.04258660e-09]), array([-5.95741551e-03,  7.27737654e-03,  6.90431275e-07, -8.11057566e-07,\n",
-      "       -5.49031203e-09]))\n",
-      "(-0.060556512255197724, array([ 3.78506176e-03, -6.13838308e-03,  3.59037036e-06]), array([-3.45657964e-04,  6.59197575e-04,  7.10694456e-05, -6.23149871e-03,\n",
-      "       -4.24978017e-05]))\n"
-     ]
-    },
-    {
-     "ename": "IndexError",
-     "evalue": "list index out of range",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mIndexError\u001b[0m                                Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn[9], line 3\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[38;5;28mprint\u001b[39m(calculate_exchange_tensor(pairs[\u001b[38;5;241m0\u001b[39m])) \u001b[38;5;66;03m# isotropic should be -82 meV\u001b[39;00m\n\u001b[1;32m      2\u001b[0m \u001b[38;5;28mprint\u001b[39m(calculate_exchange_tensor(pairs[\u001b[38;5;241m1\u001b[39m])) \u001b[38;5;66;03m# these should all be around -41.9 in the isotropic part\u001b[39;00m\n\u001b[0;32m----> 3\u001b[0m \u001b[38;5;28mprint\u001b[39m(calculate_exchange_tensor(\u001b[43mpairs\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m2\u001b[39;49m\u001b[43m]\u001b[49m)) \u001b[38;5;66;03m# these should all be around -41.9 in the isotropic part\u001b[39;00m\n\u001b[1;32m      4\u001b[0m \u001b[38;5;28mprint\u001b[39m(calculate_exchange_tensor(pairs[\u001b[38;5;241m3\u001b[39m])) \u001b[38;5;66;03m# these should all be around -41.9 in the isotropic part\u001b[39;00m\n\u001b[1;32m      5\u001b[0m \u001b[38;5;28mprint\u001b[39m(calculate_exchange_tensor(pairs[\u001b[38;5;241m4\u001b[39m])) \u001b[38;5;66;03m# these should all be around -41.9 in the isotropic part\u001b[39;00m\n",
-      "\u001b[0;31mIndexError\u001b[0m: list index out of range"
-     ]
+     "data": {
+      "text/plain": [
+       "'[0]Fe2    [2]Fe2    [0 0 0]    d [Ang] Not yet.'"
+      ]
+     },
+     "execution_count": 9,
+     "metadata": {},
+     "output_type": "execute_result"
     }
    ],
    "source": [
-    "print(calculate_exchange_tensor(pairs[0])) # isotropic should be -82 meV\n",
-    "print(calculate_exchange_tensor(pairs[1])) # these should all be around -41.9 in the isotropic part\n",
-    "print(calculate_exchange_tensor(pairs[2])) # these should all be around -41.9 in the isotropic part\n",
-    "print(calculate_exchange_tensor(pairs[3])) # these should all be around -41.9 in the isotropic part\n",
-    "print(calculate_exchange_tensor(pairs[4])) # these should all be around -41.9 in the isotropic part\n"
+    "atomic_indices = \"\"\n",
+    "atoms = magnetic_entities[pair[\"ai\"]]\n",
+    "if \"l\" not in atoms.keys():\n",
+    "    atoms[\"l\"] = \"(all)\"\n",
+    "if isinstance(atoms[\"atom\"], int):\n",
+    "    atomic_indices += f\"[{pair['ai']}]{dh.atoms[atoms['atom']].tag}{atoms['l']}\"\n",
+    "if isinstance(atoms, list):\n",
+    "    atomic_indices += [f\"{dh.atoms[atom['atom']].tag}{atom['l']}\" for atom in atoms[\"atom\"]]\n",
+    "atoms = magnetic_entities[pair[\"aj\"]]\n",
+    "if \"l\" not in atoms.keys():\n",
+    "    atoms[\"l\"] = \"(all)\"\n",
+    "atomic_indices += \"    \"\n",
+    "if isinstance(atoms[\"atom\"], int):\n",
+    "    atomic_indices += f\"[{pair['aj']}]{dh.atoms[atoms['atom']].tag}{atoms['l']}\"\n",
+    "if isinstance(atoms, list):\n",
+    "    atomic_indices += [f\"{dh.atoms[atom['atom']].tag}{atom['l']}\" for atom in atoms[\"atom\"]]\n",
+    "\n",
+    "atomic_indices += f\"    {pair['Ruc']}    d [Ang] Not yet.\"\n",
+    "atomic_indices"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": 25,
    "metadata": {},
+   "outputs": [],
+   "source": [
+    "import sisl.viz\n",
+    "import matplotlib.pyplot as plt"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 35,
+   "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "-6.043716409664797"
+       "<sisl.viz.plots.geometry.GeometryPlot at 0x30c252940>"
       ]
      },
-     "execution_count": 25,
+     "execution_count": 35,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "These are reasonably converged:\n",
-    "\n",
-    "-61.33097171216109\n",
-    "-60.52198328932686\n",
-    "-60.51657719027764\n",
-    "-6.545208546361317\n",
-    "-6.043716409664797"
+    "dh.geometry.plot(axes=\"xy\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 38,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "array([-7.33915874e-06, -7.32698766e-06,  1.89546671e+00])"
+      ]
+     },
+     "execution_count": 38,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "coords = dh.xyz[-3:]\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 51,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "xyz[-3:]: red, green, blue\n"
+     ]
+    },
+    {
+     "data": {
+      "image/png": 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",
+      "text/plain": [
+       "<Figure size 1500x500 with 3 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.figure(figsize=(15,5))\n",
+    "plt.subplot(131)\n",
+    "plt.scatter(coords[:,0], coords[:,2], color=[\"r\", \"g\", \"b\"])\n",
+    "plt.xlabel(\"x\")\n",
+    "plt.ylabel(\"z\")\n",
+    "plt.subplot(132)\n",
+    "plt.scatter(coords[:,1], coords[:,2], color=[\"r\", \"g\", \"b\"])\n",
+    "plt.xlabel(\"y\")\n",
+    "plt.ylabel(\"z\")\n",
+    "plt.subplot(133)\n",
+    "plt.scatter(coords[:,0], coords[:,1], color=[\"r\", \"g\", \"b\"])\n",
+    "plt.xlabel(\"x\")\n",
+    "plt.ylabel(\"y\")\n",
+    "print(\"xyz[-3:]: red, green, blue\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "-0.06089330922308864\n",
+      "-0.060556512255197724\n"
+     ]
+    }
+   ],
+   "source": [
+    "print(calculate_exchange_tensor(pairs[0])[0]) # isotropic should be -82 meV\n",
+    "print(calculate_exchange_tensor(pairs[1])[0]) # these should all be around -41.9 in the isotropic part\n",
+    "#print(calculate_exchange_tensor(pairs[2])) # these should all be around -41.9 in the isotropic part\n",
+    "#print(calculate_exchange_tensor(pairs[3])) # these should all be around -41.9 in the isotropic part\n",
+    "#print(calculate_exchange_tensor(pairs[4])) # these should all be around -41.9 in the isotropic part\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
    "metadata": {},
    "outputs": [
     {
      "ename": "SyntaxError",
-     "evalue": "invalid syntax (1876172784.py, line 5)",
+     "evalue": "invalid syntax (659628047.py, line 1)",
      "output_type": "error",
      "traceback": [
-      "\u001b[0;36m  Cell \u001b[0;32mIn[26], line 5\u001b[0;36m\u001b[0m\n\u001b[0;31m    ========================================\u001b[0m\n\u001b[0m    ^\u001b[0m\n\u001b[0;31mSyntaxError\u001b[0m\u001b[0;31m:\u001b[0m invalid syntax\n"
+      "\u001b[0;36m  Cell \u001b[0;32mIn[11], line 1\u001b[0;36m\u001b[0m\n\u001b[0;31m    These are reasonably converged:\u001b[0m\n\u001b[0m          ^\u001b[0m\n\u001b[0;31mSyntaxError\u001b[0m\u001b[0;31m:\u001b[0m invalid syntax\n"
      ]
     }
    ],
+   "source": [
+    "These are reasonably converged:\n",
+    "\n",
+    "-61.33097171216109\n",
+    "-60.52198328932686\n",
+    "-60.51657719027764\n",
+    "-6.545208546361317\n",
+    "-6.043716409664797"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
    "source": [
     "# symmetrizing Hamiltonian and overlap matrix to make them hermitian \n",
     "# Check if exchange field has scalar part\n",
diff --git a/test.py b/test.py
index f020e45..85a27b9 100644
--- a/test.py
+++ b/test.py
@@ -35,20 +35,42 @@ ref_xcf_orientations = [
 ]
 
 # human readable definition of magnetic entities
+#magnetic_entities = [
+#    dict(atom=0, ),
+#    dict(atom=1, ),
+#    dict(atom=2, ),
+#    dict(atom=3, l=2),
+#    dict(atom=4, l=2),
+#    dict(atom=5, l=2),
+#]
+#pairs = [
+#    dict(ai=3, aj=4, Ruc=np.array([0, 0, 0])),  # isotropic should be -82 meV
+#    dict(ai=3, aj=5, Ruc=np.array([0, 0, 0])),  # these should all be around -41.9 in the isotropic part
+#    dict(ai=4, aj=5, Ruc=np.array([0, 0, 0])),
+#    dict(ai=3, aj=0, Ruc=np.array([0, 0, 0])),
+#    dict(ai=3, aj=1, Ruc=np.array([0, 0, 0])),
+#    dict(ai=3, aj=2, Ruc=np.array([0, 0, 0])),
+#]
 magnetic_entities = [
     dict(atom=3, l=2),
     dict(atom=4, l=2),
     dict(atom=5, l=2),
-#    dict(atom=[3, 4]),
 ]
 
 # pair information
 pairs = [
     dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])),  # isotropic should be -82 meV
     dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])),  # these should all be around -41.9 in the isotropic part
-#    dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),
-#    dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),
-#    dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),
+    dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),
+    dict(ai=0, aj=1, Ruc=np.array([-1, 0, 0])),
+    dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),
+    dict(ai=0, aj=1, Ruc=np.array([1, 0, 0])),
+    dict(ai=0, aj=2, Ruc=np.array([1, 0, 0])),
+    dict(ai=0, aj=1, Ruc=np.array([0, -1, 0])),
+    dict(ai=0, aj=2, Ruc=np.array([0, -1, 0])),
+    dict(ai=0, aj=1, Ruc=np.array([0, 1, 0])),
+    dict(ai=0, aj=2, Ruc=np.array([0, 1, 0])),
+    dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),
 ]
 
 # Brilloun zone sampling and Green function contour integral
@@ -56,7 +78,7 @@ kset = 20
 kdirs = "xy"
 ebot = -30
 eset = 50
-esetp = 10000
+esetp = 1000
 
 
 # MPI parameters
@@ -432,7 +454,7 @@ if rank == root_node:
         J_S = J_S * sisl.unit_convert("eV", "meV")
         D = D * sisl.unit_convert("eV", "meV")
         
-        print(pair["ai"], pair["aj"], pair["Ruc"], "distance")
+        print(print_atomic_indices(pair, magnetic_entities, dh))
         print("Isotropic: ", J_iso)
         print("DMI: ", D)
         print("Symmetric-anisotropy: ", J_S)