From 0d788b7bd15a333b81e3dedcf3e646cb42ab386b Mon Sep 17 00:00:00 2001 From: Fanchen Meng Date: Fri, 15 Sep 2023 10:30:30 -0400 Subject: [PATCH] modification xs notebook --- notebooks/00_basic_usage.ipynb | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/notebooks/00_basic_usage.ipynb b/notebooks/00_basic_usage.ipynb index 7e614e15..57c2d5f7 100644 --- a/notebooks/00_basic_usage.ipynb +++ b/notebooks/00_basic_usage.ipynb @@ -575,6 +575,7 @@ "execution_count": null, "id": "bc6b6e25", "metadata": { + "collapsed": false, "jupyter": { "outputs_hidden": false }, @@ -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" }, "toc-autonumbering": true },