diff --git a/tutorials/grueneisen_workflow.ipynb b/tutorials/grueneisen_workflow.ipynb index 7bd043d5d..7cda61ac2 100644 --- a/tutorials/grueneisen_workflow.ipynb +++ b/tutorials/grueneisen_workflow.ipynb @@ -5,7 +5,7 @@ "id": "0", "metadata": {}, "source": [ - "# Grueneisen Workflow (VASP)" + "# Grüneisen Workflow (VASP)" ] }, { @@ -13,7 +13,7 @@ "id": "1", "metadata": {}, "source": [ - "This part is needed for the execution in the notebook.\n" + "This part is mocking the VASP calculation to facilitate the execution in the notebook.\n" ] }, { @@ -45,7 +45,7 @@ "id": "3", "metadata": {}, "source": [ - "Let's load all required Makers." + "Let's load all required Makers to set up the calculation settings for VASP." ] }, { diff --git a/tutorials/qha_workflow.ipynb b/tutorials/qha_workflow.ipynb index 6e1625005..f93e6ab17 100644 --- a/tutorials/qha_workflow.ipynb +++ b/tutorials/qha_workflow.ipynb @@ -76,21 +76,13 @@ ] }, { - "cell_type": "raw", + "cell_type": "markdown", "id": "3", "metadata": {}, "source": [ - "This tutorial will make use of a quasi-harmonic workflow\n", - " that allows to include volume-dependent anharmonicity \n", - " into the calculation of phonon free energies.\n", - " Please check out the paper by Togo to learn about the\n", - "exact implementation as we will rely on Phonopy to perform the quasi-harmonic approximation.\n", - " https://doi.org/10.7566/JPSJ.92.012001.\n", - " At the moment, we perform harmonic free\n", - " energy calculation along a volume curve\n", - " to arrive at free energy-volume curves\n", - " that are the starting point for the q\n", - " uasi-harmonic approximation." + "This tutorial will make use of a quasi-harmonic workflow that allows to include volume-dependent anharmonicity into the calculation of phonon free energies.\n", + "Please check out the paper by Togo to learn about the exact implementation as we will rely on Phonopy to perform the quasi-harmonic approximation: https://doi.org/10.7566/JPSJ.92.012001.\n", + "At the moment, we perform harmonic free energy calculation along a volume curve to arrive at free energy-volume curves that are the starting point for the quasi-harmonic approximation." ] }, { @@ -125,13 +117,9 @@ "metadata": {}, "source": [ "Then one can use the `QhaMaker` to generate a `Flow`.\n", - "First, the structure will be optimized than the\n", - "structures will be optimized at constant volume\n", - "along an energy volume curve. Please make sure the structural optimizations are tight enough. At each of these\n", - "volumes, a phonon run will then be performed.\n", - "The quasi-harmonic approximation is only valid\n", - "if the harmonic phonon curves don't show any\n", - "imaginary modes. However, for testing, you\n", + "First, the structure will be optimized than the structures will be optimized at constant volume along an energy volume curve. \n", + "Please make sure the structural optimizations are tight enough. At each of these volumes, a phonon run will then be performed.\n", + "The quasi-harmonic approximation is only valid if the harmonic phonon curves don't show any imaginary modes. However, for testing, you\n", "can also switch off this option." ] }, @@ -140,11 +128,7 @@ "id": "7", "metadata": {}, "source": [ - "Before we start the quasi-harmonic workflow,\n", - "we adapt the first relaxation, the relaxation\n", - "with different volumes and the static runs for\n", - "the phonon calculation. As we deal with Si,\n", - "we will not add the non-analytical term correction." + "Before we start the quasi-harmonic workflow, we adapt the first relaxation, the relaxation with different volumes and the static runs for the phonon calculation. As we deal with Si, we will not add the non-analytical term correction. For this we load the respective Makers." ] }, { @@ -251,10 +235,18 @@ "phonon_displacement_maker.name = \"dft phonon static\"" ] }, + { + "cell_type": "markdown", + "id": "9", + "metadata": {}, + "source": [ + "Then we can construct a `QhaMaker` flow as follows:" + ] + }, { "cell_type": "code", "execution_count": null, - "id": "9", + "id": "10", "metadata": {}, "outputs": [], "source": [ @@ -286,7 +278,7 @@ { "cell_type": "code", "execution_count": null, - "id": "10", + "id": "11", "metadata": { "jupyter": { "is_executing": true @@ -306,7 +298,7 @@ }, { "cell_type": "markdown", - "id": "11", + "id": "12", "metadata": {}, "source": [ "## Let's retrieve the data and analyze it" @@ -315,7 +307,7 @@ { "cell_type": "code", "execution_count": null, - "id": "12", + "id": "13", "metadata": {}, "outputs": [], "source": [ @@ -335,7 +327,7 @@ }, { "cell_type": "markdown", - "id": "13", + "id": "14", "metadata": {}, "source": [ "You can then plot some of the output free energy volume curves" @@ -344,7 +336,7 @@ { "cell_type": "code", "execution_count": null, - "id": "14", + "id": "15", "metadata": {}, "outputs": [], "source": [