diff --git a/Fe3GeTe2_notebook.pickle b/Fe3GeTe2_notebook.pickle
index 2cbfd51..6fe0240 100644
Binary files a/Fe3GeTe2_notebook.pickle and b/Fe3GeTe2_notebook.pickle differ
diff --git a/test.ipynb b/test.ipynb
index 62819e8..dd9d50d 100644
--- a/test.ipynb
+++ b/test.ipynb
@@ -2,7 +2,58 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 29,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "[{'architecture': 'armv8',\n",
+      "  'filepath': '/Users/danielpozsar/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/numpy/.dylibs/libopenblas64_.0.dylib',\n",
+      "  'internal_api': 'openblas',\n",
+      "  'num_threads': 1,\n",
+      "  'prefix': 'libopenblas',\n",
+      "  'threading_layer': 'pthreads',\n",
+      "  'user_api': 'blas',\n",
+      "  'version': '0.3.21'},\n",
+      " {'architecture': 'neoversen1',\n",
+      "  'filepath': '/Users/danielpozsar/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/scipy/.dylibs/libopenblas.0.dylib',\n",
+      "  'internal_api': 'openblas',\n",
+      "  'num_threads': 1,\n",
+      "  'prefix': 'libopenblas',\n",
+      "  'threading_layer': 'pthreads',\n",
+      "  'user_api': 'blas',\n",
+      "  'version': '0.3.27'}]\n"
+     ]
+    }
+   ],
+   "source": [
+    "from threadpoolctl import threadpool_info\n",
+    "from pprint import pprint\n",
+    "import numpy\n",
+    "\n",
+    "pprint(threadpool_info())"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import os\n",
+    "\n",
+    "os.environ[\"OMP_NUM_THREADS\"] = \"1\"  # export OMP_NUM_THREADS=1\n",
+    "os.environ[\"OPENBLAS_NUM_THREADS\"] = \"1\"  # export OPENBLAS_NUM_THREADS=1\n",
+    "os.environ[\"MKL_NUM_THREADS\"] = \"1\"  # export MKL_NUM_THREADS=1\n",
+    "os.environ[\"VECLIB_MAXIMUM_THREADS\"] = \"1\"  # export VECLIB_MAXIMUM_THREADS=1\n",
+    "os.environ[\"NUMEXPR_NUM_THREADS\"] = \"1\"  # export NUMEXPR_NUM_THREADS=1"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
@@ -12,6 +63,13 @@
       "0.14.3\n",
       "1.24.4\n"
      ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "[Daniels-Air:88431] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Daniels-Air.501/jf.0/455868416/sm_segment.Daniels-Air.501.1b2c0000.0 could be created.\n"
+     ]
     }
    ],
    "source": [
@@ -45,16 +103,45 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 32,
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "[{'o': array([1., 0., 0.]),\n",
+       "  'vw': array([[0., 1., 0.],\n",
+       "         [0., 0., 1.]])},\n",
+       " {'o': array([0., 1., 0.]),\n",
+       "  'vw': array([[1., 0., 0.],\n",
+       "         [0., 0., 1.]])},\n",
+       " {'o': array([0., 0., 1.]),\n",
+       "  'vw': array([[1., 0., 0.],\n",
+       "         [0., 1., 0.]])}]"
+      ]
+     },
+     "execution_count": 32,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
    "source": [
-    "sisl.io.Sile(\"input.fdf\").read(\"scfOrientation\")"
+    "fdf = sisl.io.fdfSileSiesta(\"input.fdf\")\n",
+    "rotations = fdf.get(\"XCF_Rotation\")\n",
+    "my_rot = []\n",
+    "for rot in rotations:\n",
+    "    dat = np.array(rot.split(), dtype=float)\n",
+    "    o = dat[:3]\n",
+    "    vw = dat[3:]\n",
+    "    vw = vw.reshape(2, 3)\n",
+    "    my_rot.append(dict(o=o, vw=vw))\n",
+    "\n",
+    "my_rot"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -107,7 +194,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -139,10 +226,20 @@
       "Ebot:  -13\n",
       "Eset:  300\n",
       "Esetp:  1000\n",
-      "================================================================================================================================================================\n",
-      "Setup done. Elapsed time: 2435.031293583 s\n",
       "================================================================================================================================================================\n"
      ]
+    },
+    {
+     "ename": "KeyError",
+     "evalue": "'calculate_charge'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mKeyError\u001b[0m                                  Traceback (most recent call last)",
+      "Cell \u001b[0;32mIn[5], line 43\u001b[0m\n\u001b[1;32m     40\u001b[0m uc_in_sc_idx \u001b[38;5;241m=\u001b[39m dh\u001b[38;5;241m.\u001b[39mlattice\u001b[38;5;241m.\u001b[39msc_index([\u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m0\u001b[39m])\n\u001b[1;32m     42\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m rank \u001b[38;5;241m==\u001b[39m root_node:\n\u001b[0;32m---> 43\u001b[0m     \u001b[43mprint_parameters\u001b[49m\u001b[43m(\u001b[49m\u001b[43msimulation_parameters\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m     44\u001b[0m     times[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124msetup_time\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m timer()\n\u001b[1;32m     45\u001b[0m     \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mSetup done. Elapsed time: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mtimes[\u001b[38;5;124m'\u001b[39m\u001b[38;5;124msetup_time\u001b[39m\u001b[38;5;124m'\u001b[39m]\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m s\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
+      "File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/src/grogu_magn/io.py:116\u001b[0m, in \u001b[0;36mprint_parameters\u001b[0;34m(simulation_parameters)\u001b[0m\n\u001b[1;32m    112\u001b[0m \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mEsetp: \u001b[39m\u001b[38;5;124m\"\u001b[39m, simulation_parameters[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mesetp\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n\u001b[1;32m    113\u001b[0m \u001b[38;5;28mprint\u001b[39m(\n\u001b[1;32m    114\u001b[0m     \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m================================================================================================================================================================\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m    115\u001b[0m )\n\u001b[0;32m--> 116\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[43msimulation_parameters\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mcalculate_charge\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m]\u001b[49m:\n\u001b[1;32m    117\u001b[0m     \u001b[38;5;28mprint\u001b[39m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mThe calculated charge of the Hamiltonian in the quantization axes: \u001b[39m\u001b[38;5;124m\"\u001b[39m)\n\u001b[1;32m    118\u001b[0m     \u001b[38;5;28mprint\u001b[39m(simulation_parameters[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mcharges\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n",
+      "\u001b[0;31mKeyError\u001b[0m: 'calculate_charge'"
+     ]
     }
    ],
    "source": [
@@ -198,7 +295,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -259,7 +356,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -288,7 +385,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -327,7 +424,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 29,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -395,7 +492,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -537,7 +634,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -866,7 +963,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": null,
    "metadata": {},
    "outputs": [
     {
@@ -905,7 +1002,14 @@
     "Isotropic -41.9627\n",
     "DMI 1.1205     -1.9532   0.0018386\n",
     "Symmetric-anisotropy 0.26007 -0.00013243     0.12977   -0.069979   -0.042066\n",
-    "--------------------------------------------------------------------------------\n"
+    "--------------------------------------------------------------------------------\n",
+    "\n",
+    "\n",
+    "On-site meV\n",
+    "----------------------------------------\n",
+    "Fe4\n",
+    "0.16339\t0.16068\t0\t0\t0\t0\n",
+    "========================================\n"
    ]
   },
   {