diff --git a/docs/source/1_computing_hubbard.ipynb b/docs/source/1_computing_hubbard.ipynb index 3be68d1..431664f 100644 --- a/docs/source/1_computing_hubbard.ipynb +++ b/docs/source/1_computing_hubbard.ipynb @@ -54,7 +54,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": { "tags": [ "hide-cell" @@ -98,20 +98,9 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "" - ] - }, - "execution_count": 2, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData\n", "\n", @@ -139,20 +128,9 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "HUBBARD\tortho-atomic\n", - " V\tCo-3d\tCo-3d\t1\t1\t1e-08\n", - " V\tCo-3d\tO-2p\t1\t46\t1e-08\n", - "\n" - ] - } - ], + "outputs": [], "source": [ "from aiida_quantumespresso.utils.hubbard import HubbardUtils\n", "print(HubbardUtils(hubbard_structure).get_hubbard_card())" @@ -192,37 +170,13 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": { "tags": [ "hide-output" ] }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "11/22/2023 09:07:40 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [94|PwBaseWorkChain|run_process]: launching PwCalculation<97> iteration #1\n", - "11/22/2023 09:07:50 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [94|PwBaseWorkChain|results]: work chain completed after 1 iterations\n", - "11/22/2023 09:07:50 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [94|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned\n" - ] - }, - { - "data": { - "text/plain": [ - "{'remote_folder': ,\n", - " 'retrieved': ,\n", - " 'output_parameters': ,\n", - " 'output_trajectory': ,\n", - " 'output_band': }" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "from aiida.engine import run_get_node\n", "from aiida.orm import KpointsData\n", @@ -264,7 +218,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -292,40 +246,13 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": { "tags": [ "hide-output" ] }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "11/22/2023 10:18:20 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [109|HpBaseWorkChain|run_process]: launching HpCalculation<112> iteration #1\n", - "11/22/2023 10:18:49 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [109|HpBaseWorkChain|results]: work chain completed after 1 iterations\n", - "11/22/2023 10:18:49 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [109|HpBaseWorkChain|on_terminated]: cleaned remote folders of calculations: 112\n", - "11/22/2023 10:18:49 PM <85438> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [109|HpBaseWorkChain|on_terminated]: cleaned remote folders of calculations: 112\n" - ] - }, - { - "data": { - "text/plain": [ - "{'remote_folder': ,\n", - " 'retrieved': ,\n", - " 'parameters': ,\n", - " 'hubbard_structure': ,\n", - " 'hubbard': ,\n", - " 'hubbard_chi': ,\n", - " 'hubbard_matrices': }" - ] - }, - "execution_count": 7, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "from aiida_quantumespresso_hp.workflows.hp.base import HpBaseWorkChain\n", "\n", @@ -350,21 +277,9 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "HUBBARD\tortho-atomic\n", - " V\tCo-3d\tCo-3d\t1\t1\t6.4018\n", - " V\tCo-3d\tO-2p\t1\t11\t0.5994\n", - " V\tCo-3d\tO-2p\t1\t22\t0.5934\n", - "\n" - ] - } - ], + "outputs": [], "source": [ "print(HubbardUtils(results['hubbard_structure']).get_hubbard_card())" ] @@ -377,12 +292,12 @@ "## Final considerations\n", "\n", "We managed to compute the Hubbard parameters of LiCoO2 __fully__ ___ab initio___! :tada:\n", - "Although, as you could have noticed, there were some quite few passages to do by end.\n", + "However, we had to execute quite a few steps manually, which can be tedious and error prone.\n", "Moreover, there are the following considerations:\n", "\n", "1. For larger and more complex structures you will need to perturb many more atoms.\n", " Moreover, to get converged results you will need more than one q point.\n", - " Click [here](./2_parallel_hubbard.ipynb) to learn how to parallelize over atoms and q points\n", + " Click [here](./2_parallel_hubbard.ipynb) to learn how to parallelize over atoms and q points.\n", "2. To do a _full_ self-consistent calculation of these parameters, you should _relax_ your structure with the Hubbard parameters from the `hp.x` run, repeat the steps of this tutorial, relax _again_, and do this procedure over and over till convergence.\n", " Learn the automated way [here](./3_self_consistent.ipynb)!\n", "\n",