modification xs notebook

notebooks/00_basic_usage.ipynb

@@ -575,6 +575,7 @@
    "execution_count": null,
    "id": "bc6b6e25",
    "metadata": {
+    "collapsed": false,
     "jupyter": {
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@@ -625,12 +626,15 @@
     "XSpectra requires core-hole pseudo potential for the absorbing atom in `es.in`. Lightshow does not provide any core-hole pseudo potential along with its release. Users need to generate corresponding the core-hole pseudo potential by themselves. Users also need to take care of the pseudo potentials for the elements other than the absorber. In the input files like `es.in` and `gs.in`, a placeholder for pseduo potential of each element is used, for example, Ti.upf. \n",
     "\n",
     "If the users have a pseudo potential database they want to link, such as [SSSP database](https://www.materialscloud.org/discover/sssp/table/precision), they can point to the directory for the database \n",
-    " using `psp_directory` parameter. Besides, they will also need to create a cutoff table containing some basic information about the database and provide the name of the cutoff table to `psp_cutoff_table`. An example of the cutoff table looks like:\n",
+    " using `psp_directory` parameter. Besides, they will also need to create a cutoff table file in **JSON** format containing some basic information about the database and provide the name of the cutoff table file to `psp_cutoff_table`. An example of the cutoff table in **JSON** format looks like:\n",
     "```\n",
-    "        cutoff_table = {\n",
-    "                'Ag': {'filename': 'Ag.upf',\n",
+    "        {\n",
+    "                'Ti': {'filename': 'Ti.upf',\n",
     "                'cutoff_wfc': 50.0,\n",
     "                'cutoff_rho': 200.0},\n",
+    "                'O': {'filename': 'O.upf',\n",
+    "                'cutoff_wfc': 60.0,\n",
+    "                'cutoff_rho': 240.0},               \n",
     "        }\n",
     "```\n",
     "where the keys are element names, and inside it are the filename, cutoff_wfc, and cutoff_rho. By setting the `psp_directory` and corresponding `psp_cutoff_table`, Lightshow will copy the pseudo potential files to the working directory and take care of the pseudo potential filename and corresponding energy cutoffs in the input files. "
@@ -844,7 +848,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.9.16"
+   "version": "3.9.13"
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