{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "22d177dc-6cfb-4de2-9509-f1eb45e10cf2",
   "metadata": {},
   "source": [
    "# Elastic constants\n",
    "\n",
    "For the source code, see [elastic](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/module.html#workgraph_collections.ase.espresso.elastic.elastic_workgraph).\n",
    "\n",
    "## Example: Aluminum\n",
    "\n",
    "\n",
    "### Prepare the inputs and submit the workflow\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "8ee799d2-0b5b-4609-957f-6b3f2cd451f0",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "        <iframe\n",
       "            width=\"100%\"\n",
       "            height=\"600px\"\n",
       "            src=\"html/ElasticWorkgraph.html\"\n",
       "            frameborder=\"0\"\n",
       "            allowfullscreen\n",
       "            \n",
       "        ></iframe>\n",
       "        "
      ],
      "text/plain": [
       "<IPython.lib.display.IFrame at 0x76f85485a6d0>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from ase.build import bulk\n",
    "from aiida import load_profile\n",
    "from workgraph_collections.ase.espresso.elastic import ElasticWorkgraph\n",
    "from aiida_pythonjob.config import config\n",
    "# allow pickle\n",
    "config[\"allow_pickle\"] = True\n",
    "\n",
    "load_profile()\n",
    "\n",
    "# create input structure\n",
    "atoms = bulk(\"Al\")\n",
    "\n",
    "\n",
    "metadata = {\n",
    "    \"options\": {\n",
    "        'prepend_text' : \"\"\"\n",
    "eval \"$(conda shell.posix hook)\"\n",
    "conda activate aiida\n",
    "export OMP_NUM_THREADS=1\n",
    "\"\"\",\n",
    "    }\n",
    "}\n",
    "\n",
    "pseudopotentials = {\"Al\": \"Al.pbe-nl-rrkjus_psl.1.0.0.UPF\"}\n",
    "pseudo_dir = \"/home/xing/data/ase/espresso_pseudo\"\n",
    "# pseudo_dir = \"/home/wang_x3/datas/pseudos/psl\"\n",
    "\n",
    "# we need use high conv_thr to get accurate elastic constants\n",
    "input_data = {\n",
    "    \"control\": {\"calculation\": \"relax\", \n",
    "                \"tstress\": True,\n",
    "                \"tprnfor\": True,\n",
    "                \"verbosity\": \"high\",\n",
    "                \"etot_conv_thr\": 1e-5,\n",
    "                \"forc_conv_thr\": 1.0e-5,\n",
    "                },\n",
    "    \"system\": {\"ecutwfc\": 40, \"ecutrho\": 320,\n",
    "               \"occupations\": \"smearing\",\n",
    "               \"smearing\": \"gaussian\",\n",
    "                \"degauss\": 0.01,\n",
    "                },\n",
    "    \"electrons\": {\"conv_thr\": 1e-11}\n",
    "}\n",
    "#------------------------- Set the inputs -------------------------\n",
    "wg = ElasticWorkgraph.build_graph(atoms=atoms,\n",
    "                   computer=\"localhost\",\n",
    "                   command=\"mpirun -np 4 pw.x\",\n",
    "                   pseudopotentials=pseudopotentials,\n",
    "                   pseudo_dir=pseudo_dir,\n",
    "                   input_data=input_data,\n",
    "                   kpts=[25, 25, 25],\n",
    "                   metadata=metadata)\n",
    "wg.to_html()\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b5e184eb",
   "metadata": {},
   "source": [
    "Run the calculation"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "3d227bea",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "09/04/2025 07:04:36 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator\n",
      "09/04/2025 07:04:38 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 179698\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 179698\n",
      "09/04/2025 07:04:41 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|update_task_state]: Task: pw_calculator, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|update_task_state]: Task: pw_calculator, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:04:42 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_deformed_structure_set\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: get_deformed_structure_set\n",
      "INFO:aiida_pythonjob.decorator:Executing process function, current stack status: 47 frames of 3000\n",
      "09/04/2025 07:04:43 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|update_task_state]: Task: get_deformed_structure_set, type: PYFUNCTION, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|update_task_state]: Task: get_deformed_structure_set, type: PYFUNCTION, finished.\n",
      "09/04/2025 07:04:43 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: run_relaxation\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: run_relaxation\n",
      "09/04/2025 07:04:51 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 179749\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 179749\n",
      "09/04/2025 07:04:57 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator,pw_calculator1,pw_calculator2,pw_calculator3,pw_calculator4,pw_calculator5\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator,pw_calculator1,pw_calculator2,pw_calculator3,pw_calculator4,pw_calculator5\n",
      "09/04/2025 07:05:17 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 179753, 179766, 179779, 179792, 179805, 179818\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 179753, 179766, 179779, 179792, 179805, 179818\n",
      "09/04/2025 07:05:24 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|update_task_state]: Task: pw_calculator, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|update_task_state]: Task: pw_calculator, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:05:25 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|update_task_state]: Task: pw_calculator1, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|update_task_state]: Task: pw_calculator1, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:05:25 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|update_task_state]: Task: pw_calculator2, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|update_task_state]: Task: pw_calculator2, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:05:26 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|update_task_state]: Task: pw_calculator3, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|update_task_state]: Task: pw_calculator3, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:05:27 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|update_task_state]: Task: pw_calculator4, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|update_task_state]: Task: pw_calculator4, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:05:28 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|update_task_state]: Task: pw_calculator5, type: PYTHONJOB, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|update_task_state]: Task: pw_calculator5, type: PYTHONJOB, finished.\n",
      "09/04/2025 07:05:33 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|continue_workgraph]: tasks ready to run: \n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|continue_workgraph]: tasks ready to run: \n",
      "09/04/2025 07:05:34 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179749|WorkGraphEngine|finalize]: Finalize workgraph.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179749|WorkGraphEngine|finalize]: Finalize workgraph.\n",
      "09/04/2025 07:05:36 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|update_task_state]: Task: run_relaxation, type: GRAPH, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|update_task_state]: Task: run_relaxation, type: GRAPH, finished.\n",
      "09/04/2025 07:05:38 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: fit_elastic_constants\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: fit_elastic_constants\n",
      "INFO:aiida_pythonjob.decorator:Executing process function, current stack status: 47 frames of 3000\n",
      "/home/xing/apps/miniforge3/envs/aiida/lib/python3.11/site-packages/pymatgen/analysis/elasticity/elastic.py:473: UserWarning: Pseudo-inverse fitting of Strain/Stress lists may yield questionable results from vasp data, use with caution.\n",
      "  warnings.warn(\n",
      "09/04/2025 07:05:39 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|update_task_state]: Task: fit_elastic_constants, type: PYFUNCTION, finished.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|update_task_state]: Task: fit_elastic_constants, type: PYFUNCTION, finished.\n",
      "09/04/2025 07:05:40 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: \n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|continue_workgraph]: tasks ready to run: \n",
      "09/04/2025 07:05:40 AM <526049> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [179694|WorkGraphEngine|finalize]: Finalize workgraph.\n",
      "REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[179694|WorkGraphEngine|finalize]: Finalize workgraph.\n"
     ]
    }
   ],
   "source": [
    "wg.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "e14c98b4",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Elastic constants: \n",
      "[[-109.87  -61.3   -61.3    -0.      4.25   -4.25]\n",
      " [ -61.3  -109.87  -61.3    -4.25    0.      4.25]\n",
      " [ -61.3   -61.3  -109.87    4.25   -4.25    0.  ]\n",
      " [  -0.     -0.     -0.    -38.51   -0.     -0.  ]\n",
      " [  -0.     -0.     -0.      0.    -38.51   -0.  ]\n",
      " [   0.      0.      0.     -0.     -0.    -38.51]]\n"
     ]
    }
   ],
   "source": [
    "#------------------------- Print the output -------------------------\n",
    "import numpy as np\n",
    "elastic_constants = wg.outputs.result.value.value\n",
    "print(\"Elastic constants: \")\n",
    "print(np.round(elastic_constants, 2))\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "25e5a469",
   "metadata": {},
   "source": [
    "The calcualted elastic constants of aluminum are C<sub>11</sub>=117.3 GPa, C<sub>12</sub>=57.6 GPa, and C<sub>44</sub>=38.1 GPa, compared to the values reported by [experiment](https://pubs.aip.org/aip/jap/article/35/6/1825/133322/Elastic-Constants-of-Aluminum): C<sub>11</sub>=116.3 GPa, C<sub>12</sub>=64.8 GPa, and C<sub>44</sub>=30.9 GPa."
   ]
  }
 ],
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