yambo_wannier90/3_Band_interpolation_W90_G0W0_full.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "b07f7d9f",
   "metadata": {},
   "source": [
    "# Automated G0W0 band interpolation via Wannierization\n",
    "\n",
    "The interpolation of G0W0 eigenvalues by means of Wannierization can be performed automatically within the YamboWannier90WorkChain delivered in the aiida-yambo-wannier90 plugin, as described in [Bonacci, M., Qiao, J., Spallanzani, N. et al. Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows. npj Comput Mater 9, 74 (2023)](https://doi.org/10.1038/s41524-023-01027-2).\n",
    "\n",
    "In this example we skip the G0W0 convergence step. The full YamboWannier90WorkChain with also convergence is performed in [another notebook](Solution_2_Band_interpolation_W90_G0W0_full_convergence.ipynb).\n",
    "The WorkChain will submit also YppRestart/YppCalculation instances, which are meant to run the `ypp` executable. This is needed as interface between yambo and wannier90 data formats."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "dc9bce04",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Profile<uuid='3745313b017b418697d37cbf16c4e7ef' name='generic'>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from aiida import orm, load_profile\n",
    "load_profile()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "a4f798fb",
   "metadata": {},
   "outputs": [],
   "source": [
    "from aiida_wannier90_workflows.utils.workflows.builder.serializer import print_builder \n",
    "from aiida_wannier90_workflows.utils.workflows.builder.setter import set_parallelization, set_num_bands\n",
    "from aiida_wannier90_workflows.utils.workflows.builder.submit import submit_and_add_group \n",
    "from aiida_wannier90_workflows.common.types import WannierProjectionType\n",
    "\n",
    "from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain\n",
    "\n",
    "from aiida_wannier90_workflows.workflows.bands import Wannier90BandsWorkChain\n",
    "from aiida_wannier90_workflows.workflows.base.wannier90 import (\n",
    "        Wannier90BaseWorkChain,\n",
    "    )\n",
    "\n",
    "from aiida_yambo_wannier90.workflows import YamboWannier90WorkChain"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "102b6aef",
   "metadata": {},
   "source": [
    "## minimal inputs needed for protocols"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "ed58dfe7",
   "metadata": {},
   "outputs": [],
   "source": [
    "import yaml,io\n",
    "\n",
    "# Read YAML file\n",
    "with open(\"../configuration/codes_localhost_yw90.yaml\", 'r') as stream:\n",
    "    codes = yaml.safe_load(stream)\n",
    "    \n",
    "with open(\"../configuration/resources_localhost.yaml\", 'r') as stream:\n",
    "    resources = yaml.safe_load(stream)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "6f60771b",
   "metadata": {},
   "outputs": [],
   "source": [
    "from aiida.orm import QueryBuilder\n",
    "qb = QueryBuilder()\n",
    "qb.append(orm.Group, filters={'label': 'Silicon/bulk'}, tag='group')\n",
    "qb.append(orm.StructureData, with_group='group')\n",
    "\n",
    "loaded_structure_id = qb.all()[0][0].pk"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "72641b00",
   "metadata": {},
   "outputs": [],
   "source": [
    "options = {\n",
    "    'pseudo_family':\"PseudoDojo/0.4/PBE/SR/standard/upf\",\n",
    "    'protocol':'fast',\n",
    "    #'parent_id':274, #not necessary to set; if you want it, take ytheour previously nscf id (pk) to skip the DFT part.\n",
    "    'structure_id':loaded_structure_id,\n",
    "}"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "2ab7a336",
   "metadata": {},
   "outputs": [],
   "source": [
    "projections=\"analytic\"\n",
    "\n",
    "if projections==\"analytic\":\n",
    "    wannier_projection_type=WannierProjectionType.ANALYTIC\n",
    "else:\n",
    "    WannierProjectionType.ATOMIC_PROJECTORS_QE \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "b9b44aed",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Summary of the main inputs:\n",
      "BndsRnXp = 300\n",
      "GbndRnge = 300\n",
      "NGsBlkXp = 6 Ry\n",
      "FFTGvecs = 18 Ry\n",
      "\n",
      "\n",
      "kpoint mesh for nscf: [8, 8, 8]\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/max/.conda/envs/aiida/lib/python3.9/site-packages/aiida_quantumespresso/calculations/pw.py:211: UserWarning: `parent_folder` not provided for `nscf` calculation. For work chains wrapping this calculation, you can disable this warning by excluding the `parent_folder` when exposing the inputs of the `PwCalculation`.\n",
      "  warnings.warn(\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Summary of key input parameters:\n",
      "  Formula: Si2\n",
      "  PseudoFamily: PseudoDojo/0.4/PBE/SR/standard/upf\n",
      "  ElectronicType: METAL\n",
      "  SpinType: NONE\n",
      "  WannierProjectionType: ANALYTIC\n",
      "  WannierDisentanglementType: SMV\n",
      "  WannierFrozenType: ENERGY_FIXED\n",
      "  num_bands: 16\n",
      "  num_wann: 8\n",
      "  mp_grid: [11, 11, 11]\n",
      "\n",
      "Summary of the inputs:{'arguments': ['wannier'], 'variables': {'BoseTemp': [0, 'eV'], 'WriteAMU': ''}}\n",
      "\n",
      "Summary of the inputs:{'arguments': ['infver', 'QPDBs', 'QPDB_merge'], 'variables': {'BoseTemp': [0, 'eV']}}\n",
      "\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/max/.conda/envs/yambo/plugins/aiida-yambo/aiida_yambo/workflows/ypprestart.py:144: UserWarning: You must provide a parent folder calculation, either YPP or YAMBO\n",
      "  warnings.warn('You must provide a parent folder calculation, either YPP or YAMBO')\n",
      "/home/max/.conda/envs/aiida/lib/python3.9/site-packages/aiida_quantumespresso/calculations/pw.py:211: UserWarning: `parent_folder` not provided for `nscf` calculation. For work chains wrapping this calculation, you can disable this warning by excluding the `parent_folder` when exposing the inputs of the `PwCalculation`.\n",
      "  warnings.warn(\n"
     ]
    }
   ],
   "source": [
    "builder = YamboWannier90WorkChain.get_builder_from_protocol(\n",
    "        codes=codes,\n",
    "        structure=orm.load_node(options[\"structure_id\"]),\n",
    "        pseudo_family=options[\"pseudo_family\"],\n",
    "        protocol=\"fast\",\n",
    "        wannier_projection_type=wannier_projection_type,\n",
    "    )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "70437464",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Increase ecutwfc, to have hig\n",
    "params = builder.yambo.ywfl.scf.pw.parameters.get_dict()\n",
    "params[\"SYSTEM\"][\"ecutwfc\"] = 100\n",
    "builder.yambo.ywfl.scf.pw.parameters = orm.Dict(dict=params)\n",
    "params = builder.yambo.ywfl.nscf.pw.parameters.get_dict()\n",
    "params[\"SYSTEM\"][\"ecutwfc\"] = 100\n",
    "builder.yambo.ywfl.nscf.pw.parameters = orm.Dict(dict=params)\n",
    "\n",
    "parallelization = dict(\n",
    "    max_wallclock_seconds=24 * 3600,\n",
    "    # num_mpiprocs_per_machine=48,\n",
    "    #npool=4,\n",
    "    num_machines=1,\n",
    ")\n",
    "set_parallelization(\n",
    "    builder[\"yambo\"][\"ywfl\"][\"scf\"],\n",
    "    parallelization=parallelization,\n",
    "    process_class=PwBaseWorkChain,\n",
    ")\n",
    "set_parallelization(\n",
    "    builder[\"yambo\"][\"ywfl\"][\"nscf\"],\n",
    "    parallelization=parallelization,\n",
    "    process_class=PwBaseWorkChain,\n",
    ")\n",
    "set_parallelization(\n",
    "    builder[\"yambo_qp\"][\"scf\"],\n",
    "    parallelization=parallelization,\n",
    "    process_class=PwBaseWorkChain,\n",
    ")\n",
    "set_parallelization(\n",
    "    builder[\"yambo_qp\"][\"nscf\"],\n",
    "    parallelization=parallelization,\n",
    "    process_class=PwBaseWorkChain,\n",
    ")\n",
    "\n",
    "set_parallelization(\n",
    "    builder[\"wannier90\"],\n",
    "    parallelization=parallelization,\n",
    "    process_class=Wannier90BandsWorkChain,\n",
    ")\n",
    "set_parallelization(\n",
    "    builder[\"wannier90_qp\"],\n",
    "    parallelization=parallelization,\n",
    "    process_class=Wannier90BaseWorkChain,\n",
    ")\n",
    "\n",
    "'''builder['yambo']['parameters_space']= orm.List(list=[{'conv_thr': 1,\n",
    "                            'conv_thr_units': '%',\n",
    "                            'convergence_algorithm': 'new_algorithm_1D',\n",
    "                            'delta': [2, 2, 2],\n",
    "                            'max': [32, 32, 32],\n",
    "                            'max_iterations': 4,\n",
    "                            'start': [8, 8, 8],\n",
    "                            'steps': 4,\n",
    "                            'stop': [16, 16, 16],\n",
    "                            'var': ['kpoint_mesh']},])'''\n",
    "\n",
    "builder['yambo']['workflow_settings']= orm.Dict(dict= {'bands_nscf_update': 'all-at-once',\n",
    "                            'skip_pre': True,\n",
    "                            'type': '1D_convergence',\n",
    "                            'what': ['gap_GG']},)\n",
    "\n",
    "\n",
    "\n",
    "#### START computational resources settings.\n",
    "builder['yambo']['ywfl']['yres']['yambo']['metadata']['options'] = resources\n",
    "\n",
    "builder['yambo']['ywfl']['scf']['pw']['metadata']['options'] = resources\n",
    "    \n",
    "builder['yambo']['ywfl']['nscf']['pw']['metadata']['options'] = resources\n",
    "\n",
    "\n",
    "builder['yambo_qp']['additional_parsing'] = orm.List(list=['gap_GG'])\n",
    "\n",
    "builder['yambo_qp']['yres']['yambo']['metadata']['options'] = resources\n",
    "\n",
    "builder['yambo_qp']['scf']['pw']['metadata']['options'] = resources\n",
    "    \n",
    "builder['yambo_qp']['nscf']['pw']['metadata']['options'] = resources\n",
    "\n",
    "builder['wannier90_qp']['wannier90']['metadata']['options'] = resources\n",
    "\n",
    "builder['wannier90']['nscf']['pw']['metadata']['options'] = resources\n",
    "\n",
    "\n",
    "builder['wannier90']['scf']['pw']['metadata']['options'] = resources\n",
    "\n",
    "builder['wannier90']['pw2wannier90']['pw2wannier90']['metadata']['options'] = resources\n",
    "\n",
    "builder['wannier90']['wannier90']['wannier90']['metadata']['options'] = resources\n",
    "\n",
    "\n",
    "preprend_ypp_w = builder['ypp']['ypp']['metadata']['options']['prepend_text']\n",
    "builder['ypp']['ypp']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines': 1, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 1}, 'max_wallclock_seconds': 86400,\n",
    "                                        'withmpi': True, 'prepend_text': preprend_ypp_w}}\n",
    "\n",
    "builder['gw2wannier90']['metadata'] = {'options': {'stash': {}, 'resources': {'num_machines':1, 'num_cores_per_mpiproc': 1, 'num_mpiprocs_per_machine': 1}, 'max_wallclock_seconds': 86400,\n",
    "                                        'prepend_text': 'export OMP_NUM_THREADS=1'}}\n",
    "\n",
    "#### END computational resources settings."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "bf9dd5d3",
   "metadata": {},
   "source": [
    "### Skipping the G0W0 convergence procedure:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "21e68e31",
   "metadata": {},
   "outputs": [],
   "source": [
    "# uncomment this block to SKIP Convergence:\n",
    "# 1. pop \"yambo\"\n",
    "# 2. pop the \"parent_folder\" of \"yambo_qp\"\n",
    "# 3. add the \"GW_mesh\"  KpointsData input.\n",
    "\n",
    "builder.pop('yambo') # to skip the convergence\n",
    "builder['yambo_qp'].pop('parent_folder',None) # to skip the convergence"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e415b39a",
   "metadata": {},
   "source": [
    "### Skipping also the QP calculation\n",
    "\n",
    "In principle, we can already have the QP needed for our Wannier interpolation. In that case, we can uncomment the next lines of the following block of code:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "a6f71269",
   "metadata": {},
   "outputs": [],
   "source": [
    "# uncomment this block to SKIP the yambo QP step:\n",
    "# this will skip yambo_qp, but be sure to provide QP_DB and parent_folder to ypp inputs.\n",
    "# In general, you can do this if you have already the yambo results.\n",
    "#builder.pop('yambo_qp')\n",
    "#builder.ypp.ypp.QP_DB = orm.load_node(5778)\n",
    "#builder.ypp.parent_folder = orm.load_node(5670).outputs.remote_folder"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "1c37339d",
   "metadata": {},
   "outputs": [],
   "source": [
    "# SET custom K-MESH:\n",
    "kpoints = orm.KpointsData() # to skip the convergence\n",
    "kpoints.set_kpoints_mesh([8,8,8]) # to skip the convergence\n",
    "builder.GW_mesh = kpoints # to skip the convergence"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "fda0224a",
   "metadata": {},
   "outputs": [],
   "source": [
    "#If we want W90 to use the GW mesh a priori, set the following to True. Usually, if converged for GW, it should be ok also for the Wannierization.\n",
    "builder.kpoints_force_gw = orm.Bool(True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "c8bffcf1",
   "metadata": {},
   "outputs": [],
   "source": [
    "# START projections settings:\n",
    "    \n",
    "set_num_bands(\n",
    "    builder=builder.wannier90, \n",
    "    num_bands=14,                   # KS states used in the Wannierization\n",
    "    #exclude_bands=range(1,5), \n",
    "    process_class=Wannier90BandsWorkChain)\n",
    "\n",
    "params = builder.wannier90.wannier90.wannier90.parameters.get_dict()\n",
    "\n",
    "## START explicit atomic projections:\n",
    "if projections==\"analytic\":\n",
    "\n",
    "    del builder.wannier90.projwfc\n",
    "    builder.wannier90.wannier90.auto_energy_windows = False\n",
    "    builder.wannier90.wannier90.shift_energy_windows = True\n",
    "    params['num_wann'] = 8\n",
    "    builder.wannier90.wannier90.wannier90.projections = orm.List(list=['Si:s','Si:p'])\n",
    "    builder.wannier90_qp.wannier90.projections = builder.wannier90.wannier90.wannier90.projections\n",
    "    params.pop('auto_projections', None) # Uncomment this if you want analytic atomic projections\n",
    "\n",
    "    #\n",
    "    # The following line can be also deleted.\n",
    "    builder['wannier90']['pw2wannier90']['pw2wannier90']['parameters'] = orm.Dict(dict={'inputpp': {'atom_proj': False}})\n",
    "\n",
    "## END explicit atomic projections:\n",
    "\n",
    "# optional settings.\n",
    "#params.pop('dis_proj_min', None)\n",
    "#params.pop('dis_proj_max', None)\n",
    "#params['num_wann'] = 16\n",
    "#params['dis_froz_max'] = 2\n",
    "\n",
    "params = orm.Dict(dict=params)\n",
    "builder.wannier90.wannier90.wannier90.parameters = params\n",
    "builder.wannier90_qp.wannier90.parameters = params\n",
    "\n",
    "# END projections settings."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "81700969",
   "metadata": {},
   "outputs": [],
   "source": [
    "# START QP settings:\n",
    "#builder['yambo_qp']['parent_folder'] = orm.load_node(13004).outputs.remote_folder\n",
    "if \"yambo_qp\" in builder.keys():\n",
    "    builder['yambo_qp']['QP_subset_dict'] = orm.Dict(dict={\n",
    "                                        'qp_per_subset':10,\n",
    "                                        'parallel_runs':4,\n",
    "                                })\n",
    "\n",
    "    builder['yambo_qp']['yres']['yambo']['parameters'] = orm.Dict(dict={'arguments': ['dipoles', 'ppa', 'HF_and_locXC', 'gw0', 'rim_cut'],\n",
    "        'variables': {'Chimod': 'hartree',\n",
    "        'DysSolver': 'n',\n",
    "        'GTermKind': 'BG',\n",
    "        'PAR_def_mode': 'workload',\n",
    "        'X_and_IO_nCPU_LinAlg_INV': [1, ''],\n",
    "        'RandQpts': [5000000, ''],\n",
    "        'RandGvec': [100, 'RL'],\n",
    "        'NGsBlkXp': [5, 'Ry'],\n",
    "        'FFTGvecs': [40, 'Ry'],\n",
    "        'BndsRnXp': [[1, 100], ''],\n",
    "        'GbndRnge': [[1, 100], ''],\n",
    "        'QPkrange': [[[1, 1, 32, 32]], '']}})\n",
    "\n",
    "# END QP settings."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "e4b78093",
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'GW_mesh': '[8, 8, 8] mesh + [0.0, 0.0, 0.0] offset<None>',\n",
      " 'clean_workdir': False,\n",
      " 'gw2wannier90': {'code': 'gw2wannier90-0.2@local_slurm<370>',\n",
      "                  'metadata': {'options': {'max_wallclock_seconds': 86400,\n",
      "                                           'prepend_text': 'export '\n",
      "                                                           'OMP_NUM_THREADS=1',\n",
      "                                           'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                         'num_machines': 1,\n",
      "                                                         'num_mpiprocs_per_machine': 1}}}},\n",
      " 'kpoints_force_gw': True,\n",
      " 'structure': 'Si2<371>',\n",
      " 'wannier90': {'nscf': {'kpoints': '1331 kpts<None>',\n",
      "                        'kpoints_force_parity': False,\n",
      "                        'pw': {'code': 'pw_develop@local_slurm<365>',\n",
      "                               'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                        'prepend_text': 'export '\n",
      "                                                                        'OMP_NUM_THREADS=1',\n",
      "                                                        'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                      'num_machines': 1,\n",
      "                                                                      'num_mpiprocs_per_machine': 1}}},\n",
      "                               'parallelization': {'npool': 1},\n",
      "                               'parameters': {'CONTROL': {'calculation': 'nscf',\n",
      "                                                          'etot_conv_thr': 2e-05,\n",
      "                                                          'forc_conv_thr': 0.0001,\n",
      "                                                          'restart_mode': 'from_scratch',\n",
      "                                                          'tprnfor': True,\n",
      "                                                          'tstress': True},\n",
      "                                              'ELECTRONS': {'conv_thr': 4e-10,\n",
      "                                                            'diago_full_acc': True,\n",
      "                                                            'electron_maxstep': 80,\n",
      "                                                            'mixing_beta': 0.4,\n",
      "                                                            'startingpot': 'file'},\n",
      "                                              'SYSTEM': {'degauss': 0.01,\n",
      "                                                         'ecutrho': 144.0,\n",
      "                                                         'ecutwfc': 36.0,\n",
      "                                                         'nbnd': 14,\n",
      "                                                         'noinv': True,\n",
      "                                                         'nosym': True,\n",
      "                                                         'occupations': 'smearing',\n",
      "                                                         'smearing': 'cold'}},\n",
      "                               'pseudos': {'Si': 'Si.upf<331>'}}},\n",
      "               'optimize_disproj': False,\n",
      "               'pw2wannier90': {'pw2wannier90': {'code': 'pw2wannier90_develop@local_slurm<366>',\n",
      "                                                 'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                                          'prepend_text': 'export '\n",
      "                                                                                          'OMP_NUM_THREADS=1',\n",
      "                                                                          'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                                        'num_machines': 1,\n",
      "                                                                                        'num_mpiprocs_per_machine': 1}}},\n",
      "                                                 'parameters': {'inputpp': {'atom_proj': False}},\n",
      "                                                 'settings': {'cmdline': ['-nk',\n",
      "                                                                          '1']}}},\n",
      "               'scf': {'kpoints_distance': 0.2,\n",
      "                       'kpoints_force_parity': False,\n",
      "                       'pw': {'code': 'pw_develop@local_slurm<365>',\n",
      "                              'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                       'prepend_text': 'export '\n",
      "                                                                       'OMP_NUM_THREADS=1',\n",
      "                                                       'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                     'num_machines': 1,\n",
      "                                                                     'num_mpiprocs_per_machine': 1}}},\n",
      "                              'parallelization': {'npool': 1},\n",
      "                              'parameters': {'CONTROL': {'calculation': 'scf',\n",
      "                                                         'etot_conv_thr': 2e-05,\n",
      "                                                         'forc_conv_thr': 0.0001,\n",
      "                                                         'tprnfor': True,\n",
      "                                                         'tstress': True},\n",
      "                                             'ELECTRONS': {'conv_thr': 4e-10,\n",
      "                                                           'electron_maxstep': 80,\n",
      "                                                           'mixing_beta': 0.4},\n",
      "                                             'SYSTEM': {'degauss': 0.01,\n",
      "                                                        'ecutrho': 144.0,\n",
      "                                                        'ecutwfc': 36.0,\n",
      "                                                        'nosym': False,\n",
      "                                                        'occupations': 'smearing',\n",
      "                                                        'smearing': 'cold'}},\n",
      "                              'pseudos': {'Si': 'Si.upf<331>'}}},\n",
      "               'wannier90': {'auto_energy_windows': False,\n",
      "                             'auto_energy_windows_threshold': 0.9,\n",
      "                             'shift_energy_windows': True,\n",
      "                             'wannier90': {'code': 'wannier90@local_slurm<369>',\n",
      "                                           'kpoints': '1331 kpts<None>',\n",
      "                                           'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                                    'prepend_text': 'export '\n",
      "                                                                                    'OMP_NUM_THREADS=1',\n",
      "                                                                    'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                                  'num_machines': 1,\n",
      "                                                                                  'num_mpiprocs_per_machine': 1}}},\n",
      "                                           'parameters': {'bands_plot': True,\n",
      "                                                          'conv_tol': 2e-07,\n",
      "                                                          'conv_window': 3,\n",
      "                                                          'dis_conv_tol': 2e-07,\n",
      "                                                          'dis_froz_max': 2.0,\n",
      "                                                          'dis_num_iter': 4000,\n",
      "                                                          'mp_grid': [11,\n",
      "                                                                      11,\n",
      "                                                                      11],\n",
      "                                                          'num_bands': 14,\n",
      "                                                          'num_cg_steps': 200,\n",
      "                                                          'num_iter': 4000,\n",
      "                                                          'num_wann': 8},\n",
      "                                           'projections': ['Si:s', 'Si:p'],\n",
      "                                           'settings': {}}}},\n",
      " 'wannier90_qp': {'auto_energy_windows': False,\n",
      "                  'auto_energy_windows_threshold': 0.9,\n",
      "                  'shift_energy_windows': True,\n",
      "                  'wannier90': {'code': 'wannier90@local_slurm<369>',\n",
      "                                'kpoints': '1331 kpts<None>',\n",
      "                                'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                         'prepend_text': 'export '\n",
      "                                                                         'OMP_NUM_THREADS=1',\n",
      "                                                         'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                       'num_machines': 1,\n",
      "                                                                       'num_mpiprocs_per_machine': 1}}},\n",
      "                                'parameters': {'bands_plot': True,\n",
      "                                               'conv_tol': 2e-07,\n",
      "                                               'conv_window': 3,\n",
      "                                               'dis_conv_tol': 2e-07,\n",
      "                                               'dis_froz_max': 2.0,\n",
      "                                               'dis_num_iter': 4000,\n",
      "                                               'mp_grid': [11, 11, 11],\n",
      "                                               'num_bands': 14,\n",
      "                                               'num_cg_steps': 200,\n",
      "                                               'num_iter': 4000,\n",
      "                                               'num_wann': 8},\n",
      "                                'projections': ['Si:s', 'Si:p'],\n",
      "                                'settings': {}}},\n",
      " 'yambo_qp': {'QP_subset_dict': {'parallel_runs': 4, 'qp_per_subset': 10},\n",
      "              'additional_parsing': ['gap_GG'],\n",
      "              'nscf': {'clean_workdir': False,\n",
      "                       'kpoints': '[4, 4, 4] mesh + [0.0, 0.0, 0.0] '\n",
      "                                  'offset<None>',\n",
      "                       'kpoints_distance': 0.15,\n",
      "                       'kpoints_force_parity': False,\n",
      "                       'pw': {'code': 'pw_develop@local_slurm<365>',\n",
      "                              'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                       'prepend_text': 'export '\n",
      "                                                                       'OMP_NUM_THREADS=1',\n",
      "                                                       'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                     'num_machines': 1,\n",
      "                                                                     'num_mpiprocs_per_machine': 1}}},\n",
      "                              'parallelization': {'npool': 1},\n",
      "                              'parameters': {'CONTROL': {'calculation': 'nscf',\n",
      "                                                         'etot_conv_thr': 2e-05,\n",
      "                                                         'forc_conv_thr': 0.0001,\n",
      "                                                         'tprnfor': True,\n",
      "                                                         'tstress': True},\n",
      "                                             'ELECTRONS': {'conv_thr': 4e-10,\n",
      "                                                           'electron_maxstep': 80,\n",
      "                                                           'mixing_beta': 0.4},\n",
      "                                             'SYSTEM': {'degauss': 0.01,\n",
      "                                                        'ecutrho': 144.0,\n",
      "                                                        'ecutwfc': 100,\n",
      "                                                        'force_symmorphic': True,\n",
      "                                                        'nbnd': 300,\n",
      "                                                        'nosym': False,\n",
      "                                                        'occupations': 'smearing',\n",
      "                                                        'smearing': 'cold'}},\n",
      "                              'pseudos': {'Si': 'Si.upf<331>'}}},\n",
      "              'scf': {'clean_workdir': False,\n",
      "                      'kpoints_distance': 0.15,\n",
      "                      'kpoints_force_parity': False,\n",
      "                      'pw': {'code': 'pw_develop@local_slurm<365>',\n",
      "                             'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                      'prepend_text': 'export '\n",
      "                                                                      'OMP_NUM_THREADS=1',\n",
      "                                                      'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                    'num_machines': 1,\n",
      "                                                                    'num_mpiprocs_per_machine': 1}}},\n",
      "                             'parallelization': {'npool': 1},\n",
      "                             'parameters': {'CONTROL': {'calculation': 'scf',\n",
      "                                                        'etot_conv_thr': 2e-05,\n",
      "                                                        'forc_conv_thr': 0.0001,\n",
      "                                                        'tprnfor': True,\n",
      "                                                        'tstress': True},\n",
      "                                            'ELECTRONS': {'conv_thr': 4e-10,\n",
      "                                                          'electron_maxstep': 80,\n",
      "                                                          'mixing_beta': 0.4},\n",
      "                                            'SYSTEM': {'degauss': 0.01,\n",
      "                                                       'ecutrho': 144.0,\n",
      "                                                       'ecutwfc': 100,\n",
      "                                                       'force_symmorphic': True,\n",
      "                                                       'nosym': False,\n",
      "                                                       'occupations': 'smearing',\n",
      "                                                       'smearing': 'cold'}},\n",
      "                             'pseudos': {'Si': 'Si.upf<331>'}}},\n",
      "              'yres': {'clean_workdir': False,\n",
      "                       'yambo': {'code': 'yambo-5.2.1@local_slurm<362>',\n",
      "                                 'metadata': {'options': {'max_wallclock_seconds': 3600,\n",
      "                                                          'prepend_text': 'export '\n",
      "                                                                          'OMP_NUM_THREADS=1',\n",
      "                                                          'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                                        'num_machines': 1,\n",
      "                                                                        'num_mpiprocs_per_machine': 1}}},\n",
      "                                 'parameters': {'arguments': ['dipoles',\n",
      "                                                              'ppa',\n",
      "                                                              'HF_and_locXC',\n",
      "                                                              'gw0',\n",
      "                                                              'rim_cut'],\n",
      "                                                'variables': {'BndsRnXp': [[1,\n",
      "                                                                            100],\n",
      "                                                                           ''],\n",
      "                                                              'Chimod': 'hartree',\n",
      "                                                              'DysSolver': 'n',\n",
      "                                                              'FFTGvecs': [40,\n",
      "                                                                           'Ry'],\n",
      "                                                              'GTermKind': 'BG',\n",
      "                                                              'GbndRnge': [[1,\n",
      "                                                                            100],\n",
      "                                                                           ''],\n",
      "                                                              'NGsBlkXp': [5,\n",
      "                                                                           'Ry'],\n",
      "                                                              'PAR_def_mode': 'workload',\n",
      "                                                              'QPkrange': [[[1,\n",
      "                                                                             1,\n",
      "                                                                             32,\n",
      "                                                                             32]],\n",
      "                                                                           ''],\n",
      "                                                              'RandGvec': [100,\n",
      "                                                                           'RL'],\n",
      "                                                              'RandQpts': [5000000,\n",
      "                                                                           ''],\n",
      "                                                              'X_and_IO_nCPU_LinAlg_INV': [1,\n",
      "                                                                                           '']}},\n",
      "                                 'preprocessing_code': 'p2y-5.2.1@local_slurm<363>'}}},\n",
      " 'ypp': {'ypp': {'code': 'ypp-5.2.1@local_slurm<364>',\n",
      "                 'metadata': {'options': {'max_wallclock_seconds': 86400,\n",
      "                                          'prepend_text': 'cp ndb.QP ./SAVE/. '\n",
      "                                                          '\\\\n cp ndb.QP '\n",
      "                                                          './aiida.out/.',\n",
      "                                          'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                        'num_machines': 1,\n",
      "                                                        'num_mpiprocs_per_machine': 1},\n",
      "                                          'withmpi': True}},\n",
      "                 'parameters': {'arguments': ['wannier'],\n",
      "                                'variables': {'BoseTemp': [0, 'eV'],\n",
      "                                              'WriteAMU': ''}}}},\n",
      " 'ypp_QP': {'ypp': {'code': 'ypp-5.2.1@local_slurm<364>',\n",
      "                    'metadata': {'options': {'max_wallclock_seconds': 1800,\n",
      "                                             'prepend_text': 'mv '\n",
      "                                                             './SAVE/ndb.QP* .',\n",
      "                                             'resources': {'num_cores_per_mpiproc': 1,\n",
      "                                                           'num_machines': 1,\n",
      "                                                           'num_mpiprocs_per_machine': 1},\n",
      "                                             'withmpi': True}},\n",
      "                    'parameters': {'arguments': ['infver',\n",
      "                                                 'QPDBs',\n",
      "                                                 'QPDB_merge'],\n",
      "                                   'variables': {'BoseTemp': [0, 'eV']}}}}}\n"
     ]
    }
   ],
   "source": [
    "print_builder(builder)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a3684e7f",
   "metadata": {},
   "source": [
    "### Computational resources"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "9e1cf68e",
   "metadata": {},
   "outputs": [],
   "source": [
    "from aiida.engine import submit"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "78614e86",
   "metadata": {},
   "outputs": [],
   "source": [
    "run = None"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "196e4b6d",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "uuid: 39e9b2bb-312d-49ce-8b5d-c70c1ce6d2e5 (pk: 1574) (aiida.workflows:yambo_wannier90)\n"
     ]
    }
   ],
   "source": [
    "if run:\n",
    "    print('run is already running -> {}'.format(run.pk))\n",
    "    print('sure that you want to run again?, if so, copy the else instruction in the cell below and run!')\n",
    "else:\n",
    "    run = submit(builder)\n",
    "\n",
    "print(run)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 51,
   "id": "2700857f",
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[22m2024-02-19 17:15:56 [729 | REPORT]: [1574|YamboWannier90WorkChain|run_seekpath]: launching seekpath: Si2 -> Si2\n",
      "2024-02-19 17:15:56 [730 | REPORT]: [1574|YamboWannier90WorkChain|setup_kmesh]: Converged GW kmesh = [8, 8, 8], W90 input kmesh = [11, 11, 11]. Force W90 using GW kmesh = [8, 8, 8].\n",
      "2024-02-19 17:15:58 [731 | REPORT]: [1574|YamboWannier90WorkChain|run_yambo_commensurate]: launching YamboWorkflow<1582> for yambo_commensurate\n",
      "2024-02-19 17:15:59 [732 | REPORT]:   [1582|YamboWorkflow|start_workflow]: no previous pw calculation found, we will start from scratch\n",
      "2024-02-19 17:15:59 [733 | REPORT]:   [1582|YamboWorkflow|start_workflow]:  workflow initilization step completed.\n",
      "2024-02-19 17:15:59 [734 | REPORT]:   [1582|YamboWorkflow|can_continue]: the workflow continues with a scf calculation\n",
      "2024-02-19 17:15:59 [735 | REPORT]:   [1582|YamboWorkflow|perform_next]: performing a scf calculation\n",
      "2024-02-19 17:16:01 [736 | REPORT]:     [1583|PwBaseWorkChain|run_process]: launching PwCalculation<1588> iteration #1\n",
      "2024-02-19 17:16:34 [737 | REPORT]:     [1583|PwBaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:16:34 [738 | REPORT]:     [1583|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 17:16:34 [739 | REPORT]:   [1582|YamboWorkflow|can_continue]: the workflow continues with a nscf calculation\n",
      "2024-02-19 17:16:34 [740 | REPORT]:   [1582|YamboWorkflow|perform_next]: performing a nscf calculation\n",
      "2024-02-19 17:16:35 [741 | REPORT]:     [1594|PwBaseWorkChain|run_process]: launching PwCalculation<1597> iteration #1\n",
      "2024-02-19 17:22:16 [742 | REPORT]:     [1594|PwBaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:22:16 [743 | REPORT]:     [1594|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 17:22:16 [744 | REPORT]:   [1582|YamboWorkflow|can_continue]: the workflow continues with a yambo calculation\n",
      "2024-02-19 17:22:16 [745 | REPORT]:   [1582|YamboWorkflow|perform_next]: performing a yambo calculation\n",
      "2024-02-19 17:22:16 [746 | REPORT]:   [1582|YamboWorkflow|perform_next]: updating yambo parameters to parse more results\n",
      "2024-02-19 17:22:17 [747 | REPORT]:   [1582|YamboWorkflow|perform_next]: {'dft_predicted': 'semiconductor/insulator', 'valence': 4, 'conduction': 5, 'number_of_kpoints': 29, 'nscf_gap_eV': 0.583, 'homo_k': 1, 'lumo_k': 18, 'gap_type': 'indirect', 'gap_': [[1, 1, 4, 4], [18, 18, 5, 5]], 'soc': False, 'magnetic_calculation': False, 'gap_GG': [[1, 1, 4, 4], [1, 1, 5, 5]]}\n",
      "2024-02-19 17:22:18 [748 | REPORT]:     [1604|YamboRestart|run_process]: launching YamboCalculation<1605> iteration #1\n",
      "2024-02-19 17:31:03 [749 | REPORT]:     [1604|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:31:04 [750 | REPORT]:     [1604|YamboRestart|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 17:31:04 [751 | REPORT]:   [1582|YamboWorkflow|can_continue]: workflow is finished\n",
      "2024-02-19 17:31:04 [752 | REPORT]:   [1582|YamboWorkflow|post_processing_needed]: no post processing needed\n",
      "2024-02-19 17:31:05 [753 | REPORT]:   [1582|YamboWorkflow|report_wf]: PARSED: {'gap_GG': 3.1489316962838174, 'homo_G': -0.7295835978209972, 'lumo_G': 2.41934809846282, 'gap_GG_dft': 2.563326048985124, 'homo_G_dft': -0.18871147589981557, 'lumo_G_dft': 2.3746145730853083}\n",
      "2024-02-19 17:31:05 [754 | REPORT]:   [1582|YamboWorkflow|report_wf]: workflow completed successfully\n",
      "2024-02-19 17:31:08 [755 | REPORT]: [1574|YamboWannier90WorkChain|run_yambo_qp]: launching YamboWorkflow<1622> for yambo_qp\n",
      "2024-02-19 17:31:09 [756 | REPORT]:   [1622|YamboWorkflow|start_workflow]:  workflow initilization step completed.\n",
      "2024-02-19 17:31:09 [757 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 17:31:09 [758 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 17:31:09 [759 | REPORT]:   [1622|YamboWorkflow|perform_next]: subsets: [[[1, 1, 1, 1], [1, 1, 2, 2], [1, 1, 3, 3], [1, 1, 4, 4], [1, 1, 5, 5], [1, 1, 6, 6], [1, 1, 7, 7], [1, 1, 8, 8], [1, 1, 9, 9], [1, 1, 10, 10]], [[1, 1, 11, 11], [1, 1, 12, 12], [1, 1, 13, 13], [1, 1, 14, 14], [2, 2, 1, 1], [2, 2, 2, 2], [2, 2, 3, 3], [2, 2, 4, 4], [2, 2, 5, 5], [2, 2, 6, 6]], [[2, 2, 7, 7], [2, 2, 8, 8], [2, 2, 9, 9], [2, 2, 10, 10], [2, 2, 11, 11], [2, 2, 12, 12], [2, 2, 13, 13], [2, 2, 14, 14], [3, 3, 1, 1], [3, 3, 2, 2]], [[3, 3, 3, 3], [3, 3, 4, 4], [3, 3, 5, 5], [3, 3, 6, 6], [3, 3, 7, 7], [3, 3, 8, 8], [3, 3, 9, 9], [3, 3, 10, 10], [3, 3, 11, 11], [3, 3, 12, 12]], [[3, 3, 13, 13], [3, 3, 14, 14], [4, 4, 1, 1], [4, 4, 2, 2], [4, 4, 3, 3], [4, 4, 4, 4], [4, 4, 5, 5], [4, 4, 6, 6], [4, 4, 7, 7], [4, 4, 8, 8]], [[4, 4, 9, 9], [4, 4, 10, 10], [4, 4, 11, 11], [4, 4, 12, 12], [4, 4, 13, 13], [4, 4, 14, 14], [5, 5, 1, 1], [5, 5, 2, 2], [5, 5, 3, 3], [5, 5, 4, 4]], [[5, 5, 5, 5], [5, 5, 6, 6], [5, 5, 7, 7], [5, 5, 8, 8], [5, 5, 9, 9], [5, 5, 10, 10], [5, 5, 11, 11], [5, 5, 12, 12], [5, 5, 13, 13], [5, 5, 14, 14]], [[6, 6, 1, 1], [6, 6, 2, 2], [6, 6, 3, 3], [6, 6, 4, 4], [6, 6, 5, 5], [6, 6, 6, 6], [6, 6, 7, 7], [6, 6, 8, 8], [6, 6, 9, 9], [6, 6, 10, 10]], [[6, 6, 11, 11], [6, 6, 12, 12], [6, 6, 13, 13], [6, 6, 14, 14], [7, 7, 1, 1], [7, 7, 2, 2], [7, 7, 3, 3], [7, 7, 4, 4], [7, 7, 5, 5], [7, 7, 6, 6]], [[7, 7, 7, 7], [7, 7, 8, 8], [7, 7, 9, 9], [7, 7, 10, 10], [7, 7, 11, 11], [7, 7, 12, 12], [7, 7, 13, 13], [7, 7, 14, 14], [8, 8, 1, 1], [8, 8, 2, 2]], [[8, 8, 3, 3], [8, 8, 4, 4], [8, 8, 5, 5], [8, 8, 6, 6], [8, 8, 7, 7], [8, 8, 8, 8], [8, 8, 9, 9], [8, 8, 10, 10], [8, 8, 11, 11], [8, 8, 12, 12]], [[8, 8, 13, 13], [8, 8, 14, 14], [9, 9, 1, 1], [9, 9, 2, 2], [9, 9, 3, 3], [9, 9, 4, 4], [9, 9, 5, 5], [9, 9, 6, 6], [9, 9, 7, 7], [9, 9, 8, 8]], [[9, 9, 9, 9], [9, 9, 10, 10], [9, 9, 11, 11], [9, 9, 12, 12], [9, 9, 13, 13], [9, 9, 14, 14], [10, 10, 1, 1], [10, 10, 2, 2], [10, 10, 3, 3], [10, 10, 4, 4]], [[10, 10, 5, 5], [10, 10, 6, 6], [10, 10, 7, 7], [10, 10, 8, 8], [10, 10, 9, 9], [10, 10, 10, 10], [10, 10, 11, 11], [10, 10, 12, 12], [10, 10, 13, 13], [10, 10, 14, 14]], [[11, 11, 1, 1], [11, 11, 2, 2], [11, 11, 3, 3], [11, 11, 4, 4], [11, 11, 5, 5], [11, 11, 6, 6], [11, 11, 7, 7], [11, 11, 8, 8], [11, 11, 9, 9], [11, 11, 10, 10]], [[11, 11, 11, 11], [11, 11, 12, 12], [11, 11, 13, 13], [11, 11, 14, 14], [12, 12, 1, 1], [12, 12, 2, 2], [12, 12, 3, 3], [12, 12, 4, 4], [12, 12, 5, 5], [12, 12, 6, 6]], [[12, 12, 7, 7], [12, 12, 8, 8], [12, 12, 9, 9], [12, 12, 10, 10], [12, 12, 11, 11], [12, 12, 12, 12], [12, 12, 13, 13], [12, 12, 14, 14], [13, 13, 1, 1], [13, 13, 2, 2]], [[13, 13, 3, 3], [13, 13, 4, 4], [13, 13, 5, 5], [13, 13, 6, 6], [13, 13, 7, 7], [13, 13, 8, 8], [13, 13, 9, 9], [13, 13, 10, 10], [13, 13, 11, 11], [13, 13, 12, 12]], [[13, 13, 13, 13], [13, 13, 14, 14], [14, 14, 1, 1], [14, 14, 2, 2], [14, 14, 3, 3], [14, 14, 4, 4], [14, 14, 5, 5], [14, 14, 6, 6], [14, 14, 7, 7], [14, 14, 8, 8]], [[14, 14, 9, 9], [14, 14, 10, 10], [14, 14, 11, 11], [14, 14, 12, 12], [14, 14, 13, 13], [14, 14, 14, 14], [15, 15, 1, 1], [15, 15, 2, 2], [15, 15, 3, 3], [15, 15, 4, 4]], [[15, 15, 5, 5], [15, 15, 6, 6], [15, 15, 7, 7], [15, 15, 8, 8], [15, 15, 9, 9], [15, 15, 10, 10], [15, 15, 11, 11], [15, 15, 12, 12], [15, 15, 13, 13], [15, 15, 14, 14]], [[16, 16, 1, 1], [16, 16, 2, 2], [16, 16, 3, 3], [16, 16, 4, 4], [16, 16, 5, 5], [16, 16, 6, 6], [16, 16, 7, 7], [16, 16, 8, 8], [16, 16, 9, 9], [16, 16, 10, 10]], [[16, 16, 11, 11], [16, 16, 12, 12], [16, 16, 13, 13], [16, 16, 14, 14], [17, 17, 1, 1], [17, 17, 2, 2], [17, 17, 3, 3], [17, 17, 4, 4], [17, 17, 5, 5], [17, 17, 6, 6]], [[17, 17, 7, 7], [17, 17, 8, 8], [17, 17, 9, 9], [17, 17, 10, 10], [17, 17, 11, 11], [17, 17, 12, 12], [17, 17, 13, 13], [17, 17, 14, 14], [18, 18, 1, 1], [18, 18, 2, 2]], [[18, 18, 3, 3], [18, 18, 4, 4], [18, 18, 5, 5], [18, 18, 6, 6], [18, 18, 7, 7], [18, 18, 8, 8], [18, 18, 9, 9], [18, 18, 10, 10], [18, 18, 11, 11], [18, 18, 12, 12]], [[18, 18, 13, 13], [18, 18, 14, 14], [19, 19, 1, 1], [19, 19, 2, 2], [19, 19, 3, 3], [19, 19, 4, 4], [19, 19, 5, 5], [19, 19, 6, 6], [19, 19, 7, 7], [19, 19, 8, 8]], [[19, 19, 9, 9], [19, 19, 10, 10], [19, 19, 11, 11], [19, 19, 12, 12], [19, 19, 13, 13], [19, 19, 14, 14], [20, 20, 1, 1], [20, 20, 2, 2], [20, 20, 3, 3], [20, 20, 4, 4]], [[20, 20, 5, 5], [20, 20, 6, 6], [20, 20, 7, 7], [20, 20, 8, 8], [20, 20, 9, 9], [20, 20, 10, 10], [20, 20, 11, 11], [20, 20, 12, 12], [20, 20, 13, 13], [20, 20, 14, 14]], [[21, 21, 1, 1], [21, 21, 2, 2], [21, 21, 3, 3], [21, 21, 4, 4], [21, 21, 5, 5], [21, 21, 6, 6], [21, 21, 7, 7], [21, 21, 8, 8], [21, 21, 9, 9], [21, 21, 10, 10]], [[21, 21, 11, 11], [21, 21, 12, 12], [21, 21, 13, 13], [21, 21, 14, 14], [22, 22, 1, 1], [22, 22, 2, 2], [22, 22, 3, 3], [22, 22, 4, 4], [22, 22, 5, 5], [22, 22, 6, 6]], [[22, 22, 7, 7], [22, 22, 8, 8], [22, 22, 9, 9], [22, 22, 10, 10], [22, 22, 11, 11], [22, 22, 12, 12], [22, 22, 13, 13], [22, 22, 14, 14], [23, 23, 1, 1], [23, 23, 2, 2]], [[23, 23, 3, 3], [23, 23, 4, 4], [23, 23, 5, 5], [23, 23, 6, 6], [23, 23, 7, 7], [23, 23, 8, 8], [23, 23, 9, 9], [23, 23, 10, 10], [23, 23, 11, 11], [23, 23, 12, 12]], [[23, 23, 13, 13], [23, 23, 14, 14], [24, 24, 1, 1], [24, 24, 2, 2], [24, 24, 3, 3], [24, 24, 4, 4], [24, 24, 5, 5], [24, 24, 6, 6], [24, 24, 7, 7], [24, 24, 8, 8]], [[24, 24, 9, 9], [24, 24, 10, 10], [24, 24, 11, 11], [24, 24, 12, 12], [24, 24, 13, 13], [24, 24, 14, 14], [25, 25, 1, 1], [25, 25, 2, 2], [25, 25, 3, 3], [25, 25, 4, 4]], [[25, 25, 5, 5], [25, 25, 6, 6], [25, 25, 7, 7], [25, 25, 8, 8], [25, 25, 9, 9], [25, 25, 10, 10], [25, 25, 11, 11], [25, 25, 12, 12], [25, 25, 13, 13], [25, 25, 14, 14]], [[26, 26, 1, 1], [26, 26, 2, 2], [26, 26, 3, 3], [26, 26, 4, 4], [26, 26, 5, 5], [26, 26, 6, 6], [26, 26, 7, 7], [26, 26, 8, 8], [26, 26, 9, 9], [26, 26, 10, 10]], [[26, 26, 11, 11], [26, 26, 12, 12], [26, 26, 13, 13], [26, 26, 14, 14], [27, 27, 1, 1], [27, 27, 2, 2], [27, 27, 3, 3], [27, 27, 4, 4], [27, 27, 5, 5], [27, 27, 6, 6]], [[27, 27, 7, 7], [27, 27, 8, 8], [27, 27, 9, 9], [27, 27, 10, 10], [27, 27, 11, 11], [27, 27, 12, 12], [27, 27, 13, 13], [27, 27, 14, 14], [28, 28, 1, 1], [28, 28, 2, 2]], [[28, 28, 3, 3], [28, 28, 4, 4], [28, 28, 5, 5], [28, 28, 6, 6], [28, 28, 7, 7], [28, 28, 8, 8], [28, 28, 9, 9], [28, 28, 10, 10], [28, 28, 11, 11], [28, 28, 12, 12]], [[28, 28, 13, 13], [28, 28, 14, 14], [29, 29, 1, 1], [29, 29, 2, 2], [29, 29, 3, 3], [29, 29, 4, 4], [29, 29, 5, 5], [29, 29, 6, 6], [29, 29, 7, 7], [29, 29, 8, 8]], [[29, 29, 9, 9], [29, 29, 10, 10], [29, 29, 11, 11], [29, 29, 12, 12], [29, 29, 13, 13], [29, 29, 14, 14]]]\n",
      "2024-02-19 17:31:09 [760 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1626> for QP, iteration#1\n",
      "2024-02-19 17:31:10 [761 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1628> for QP, iteration#2\n",
      "2024-02-19 17:31:11 [762 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1630> for QP, iteration#3\n",
      "2024-02-19 17:31:11 [763 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1632> for QP, iteration#4\n",
      "2024-02-19 17:31:12 [764 | REPORT]:     [1626|YamboRestart|run_process]: launching YamboCalculation<1633> iteration #1\n",
      "2024-02-19 17:31:13 [765 | REPORT]:     [1628|YamboRestart|run_process]: launching YamboCalculation<1634> iteration #1\n",
      "2024-02-19 17:31:14 [766 | REPORT]:     [1630|YamboRestart|run_process]: launching YamboCalculation<1635> iteration #1\n",
      "2024-02-19 17:31:14 [767 | REPORT]:     [1632|YamboRestart|run_process]: launching YamboCalculation<1636> iteration #1\n",
      "2024-02-19 17:37:46 [768 | REPORT]:     [1626|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:37:46 [769 | REPORT]:     [1626|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1633\n",
      "2024-02-19 17:40:52 [770 | REPORT]:     [1630|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:40:52 [771 | REPORT]:     [1630|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1635\n",
      "2024-02-19 17:40:55 [772 | REPORT]:     [1628|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:40:55 [773 | REPORT]:     [1628|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1634\n",
      "2024-02-19 17:40:55 [774 | REPORT]:     [1632|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:40:56 [775 | REPORT]:     [1632|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1636\n",
      "2024-02-19 17:40:56 [776 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 17:40:56 [777 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 17:40:56 [778 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1658> for QP, iteration#5\n",
      "2024-02-19 17:40:57 [779 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1660> for QP, iteration#6\n",
      "2024-02-19 17:40:57 [780 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1662> for QP, iteration#7\n",
      "2024-02-19 17:40:58 [781 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1664> for QP, iteration#8\n",
      "2024-02-19 17:40:59 [782 | REPORT]:     [1658|YamboRestart|run_process]: launching YamboCalculation<1665> iteration #1\n",
      "2024-02-19 17:41:00 [783 | REPORT]:     [1660|YamboRestart|run_process]: launching YamboCalculation<1666> iteration #1\n",
      "2024-02-19 17:41:01 [784 | REPORT]:     [1662|YamboRestart|run_process]: launching YamboCalculation<1667> iteration #1\n",
      "2024-02-19 17:41:02 [785 | REPORT]:     [1664|YamboRestart|run_process]: launching YamboCalculation<1668> iteration #1\n",
      "2024-02-19 17:51:42 [786 | REPORT]:     [1662|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:51:43 [787 | REPORT]:     [1662|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1667\n",
      "2024-02-19 17:51:44 [788 | REPORT]:     [1664|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:51:45 [789 | REPORT]:     [1664|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1668\n",
      "2024-02-19 17:51:47 [790 | REPORT]:     [1658|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:51:48 [791 | REPORT]:     [1658|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1665\n",
      "2024-02-19 17:51:48 [792 | REPORT]:     [1660|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 17:51:48 [793 | REPORT]:     [1660|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1666\n",
      "2024-02-19 17:51:49 [794 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 17:51:49 [795 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 17:51:49 [796 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1690> for QP, iteration#9\n",
      "2024-02-19 17:51:50 [797 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1692> for QP, iteration#10\n",
      "2024-02-19 17:51:50 [798 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1694> for QP, iteration#11\n",
      "2024-02-19 17:51:50 [799 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1696> for QP, iteration#12\n",
      "2024-02-19 17:51:51 [800 | REPORT]:     [1690|YamboRestart|run_process]: launching YamboCalculation<1697> iteration #1\n",
      "2024-02-19 17:51:52 [801 | REPORT]:     [1692|YamboRestart|run_process]: launching YamboCalculation<1698> iteration #1\n",
      "2024-02-19 17:51:53 [802 | REPORT]:     [1694|YamboRestart|run_process]: launching YamboCalculation<1699> iteration #1\n",
      "2024-02-19 17:51:54 [803 | REPORT]:     [1696|YamboRestart|run_process]: launching YamboCalculation<1700> iteration #1\n",
      "2024-02-19 18:02:27 [804 | REPORT]:     [1690|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:02:27 [805 | REPORT]:     [1690|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1697\n",
      "2024-02-19 18:02:37 [806 | REPORT]:     [1692|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:02:37 [807 | REPORT]:     [1692|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1698\n",
      "2024-02-19 18:02:40 [808 | REPORT]:     [1694|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:02:40 [809 | REPORT]:     [1694|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1699\n",
      "2024-02-19 18:02:41 [810 | REPORT]:     [1696|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:02:41 [811 | REPORT]:     [1696|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1700\n",
      "2024-02-19 18:02:41 [812 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 18:02:41 [813 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 18:02:42 [814 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1722> for QP, iteration#13\n",
      "2024-02-19 18:02:42 [815 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1724> for QP, iteration#14\n",
      "2024-02-19 18:02:43 [816 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1726> for QP, iteration#15\n",
      "2024-02-19 18:02:43 [817 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1728> for QP, iteration#16\n",
      "2024-02-19 18:02:45 [818 | REPORT]:     [1722|YamboRestart|run_process]: launching YamboCalculation<1729> iteration #1\n",
      "2024-02-19 18:02:46 [819 | REPORT]:     [1724|YamboRestart|run_process]: launching YamboCalculation<1730> iteration #1\n",
      "2024-02-19 18:02:47 [820 | REPORT]:     [1726|YamboRestart|run_process]: launching YamboCalculation<1731> iteration #1\n",
      "2024-02-19 18:02:48 [821 | REPORT]:     [1728|YamboRestart|run_process]: launching YamboCalculation<1732> iteration #1\n",
      "2024-02-19 18:13:27 [822 | REPORT]:     [1722|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:13:28 [823 | REPORT]:     [1722|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1729\n",
      "2024-02-19 18:13:29 [824 | REPORT]:     [1726|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:13:29 [825 | REPORT]:     [1726|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1731\n",
      "2024-02-19 18:13:31 [826 | REPORT]:     [1728|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:13:32 [827 | REPORT]:     [1728|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1732\n",
      "2024-02-19 18:13:33 [828 | REPORT]:     [1724|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:13:33 [829 | REPORT]:     [1724|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1730\n",
      "2024-02-19 18:13:33 [830 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 18:13:33 [831 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 18:13:34 [832 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1754> for QP, iteration#17\n",
      "2024-02-19 18:13:34 [833 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1756> for QP, iteration#18\n",
      "2024-02-19 18:13:35 [834 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1758> for QP, iteration#19\n",
      "2024-02-19 18:13:35 [835 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1760> for QP, iteration#20\n",
      "2024-02-19 18:13:36 [836 | REPORT]:     [1754|YamboRestart|run_process]: launching YamboCalculation<1761> iteration #1\n",
      "2024-02-19 18:13:37 [837 | REPORT]:     [1756|YamboRestart|run_process]: launching YamboCalculation<1762> iteration #1\n",
      "2024-02-19 18:13:38 [838 | REPORT]:     [1758|YamboRestart|run_process]: launching YamboCalculation<1763> iteration #1\n",
      "2024-02-19 18:13:39 [839 | REPORT]:     [1760|YamboRestart|run_process]: launching YamboCalculation<1764> iteration #1\n",
      "2024-02-19 18:24:21 [840 | REPORT]:     [1756|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:24:22 [841 | REPORT]:     [1756|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1762\n",
      "2024-02-19 18:24:23 [842 | REPORT]:     [1758|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:24:24 [843 | REPORT]:     [1758|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1763\n",
      "2024-02-19 18:24:26 [844 | REPORT]:     [1754|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:24:26 [845 | REPORT]:     [1754|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1761\n",
      "2024-02-19 18:24:26 [846 | REPORT]:     [1760|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:24:27 [847 | REPORT]:     [1760|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1764\n",
      "2024-02-19 18:24:27 [848 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 18:24:27 [849 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 18:24:27 [850 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1786> for QP, iteration#21\n",
      "2024-02-19 18:24:28 [851 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1788> for QP, iteration#22\n",
      "2024-02-19 18:24:28 [852 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1790> for QP, iteration#23\n",
      "2024-02-19 18:24:29 [853 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1792> for QP, iteration#24\n",
      "2024-02-19 18:24:30 [854 | REPORT]:     [1786|YamboRestart|run_process]: launching YamboCalculation<1793> iteration #1\n",
      "2024-02-19 18:24:31 [855 | REPORT]:     [1788|YamboRestart|run_process]: launching YamboCalculation<1794> iteration #1\n",
      "2024-02-19 18:24:31 [856 | REPORT]:     [1790|YamboRestart|run_process]: launching YamboCalculation<1795> iteration #1\n",
      "2024-02-19 18:24:32 [857 | REPORT]:     [1792|YamboRestart|run_process]: launching YamboCalculation<1796> iteration #1\n",
      "2024-02-19 18:35:13 [858 | REPORT]:     [1790|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:35:14 [859 | REPORT]:     [1790|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1795\n",
      "2024-02-19 18:35:17 [860 | REPORT]:     [1786|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:35:17 [861 | REPORT]:     [1786|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1793\n",
      "2024-02-19 18:35:18 [862 | REPORT]:     [1788|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:35:18 [863 | REPORT]:     [1788|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1794\n",
      "2024-02-19 18:35:18 [864 | REPORT]:     [1792|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:35:19 [865 | REPORT]:     [1792|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1796\n",
      "2024-02-19 18:35:19 [866 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 18:35:19 [867 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 18:35:20 [868 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1818> for QP, iteration#25\n",
      "2024-02-19 18:35:20 [869 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1820> for QP, iteration#26\n",
      "2024-02-19 18:35:21 [870 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1822> for QP, iteration#27\n",
      "2024-02-19 18:35:21 [871 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1824> for QP, iteration#28\n",
      "2024-02-19 18:35:22 [872 | REPORT]:     [1818|YamboRestart|run_process]: launching YamboCalculation<1825> iteration #1\n",
      "2024-02-19 18:35:23 [873 | REPORT]:     [1820|YamboRestart|run_process]: launching YamboCalculation<1826> iteration #1\n",
      "2024-02-19 18:35:24 [874 | REPORT]:     [1822|YamboRestart|run_process]: launching YamboCalculation<1827> iteration #1\n",
      "2024-02-19 18:35:25 [875 | REPORT]:     [1824|YamboRestart|run_process]: launching YamboCalculation<1828> iteration #1\n",
      "2024-02-19 18:46:08 [876 | REPORT]:     [1824|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:46:08 [877 | REPORT]:     [1824|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1828\n",
      "2024-02-19 18:46:10 [878 | REPORT]:     [1818|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:46:11 [879 | REPORT]:     [1818|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1825\n",
      "2024-02-19 18:46:13 [880 | REPORT]:     [1820|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:46:13 [881 | REPORT]:     [1820|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1826\n",
      "2024-02-19 18:46:14 [882 | REPORT]:     [1822|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:46:14 [883 | REPORT]:     [1822|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1827\n",
      "2024-02-19 18:46:15 [884 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 18:46:15 [885 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 18:46:15 [886 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1850> for QP, iteration#29\n",
      "2024-02-19 18:46:16 [887 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1852> for QP, iteration#30\n",
      "2024-02-19 18:46:16 [888 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1854> for QP, iteration#31\n",
      "2024-02-19 18:46:17 [889 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1856> for QP, iteration#32\n",
      "2024-02-19 18:46:18 [890 | REPORT]:     [1850|YamboRestart|run_process]: launching YamboCalculation<1857> iteration #1\n",
      "2024-02-19 18:46:20 [891 | REPORT]:     [1852|YamboRestart|run_process]: launching YamboCalculation<1858> iteration #1\n",
      "2024-02-19 18:46:21 [892 | REPORT]:     [1854|YamboRestart|run_process]: launching YamboCalculation<1859> iteration #1\n",
      "2024-02-19 18:46:22 [893 | REPORT]:     [1856|YamboRestart|run_process]: launching YamboCalculation<1860> iteration #1\n",
      "2024-02-19 18:57:02 [894 | REPORT]:     [1850|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:57:02 [895 | REPORT]:     [1850|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1857\n",
      "2024-02-19 18:57:05 [896 | REPORT]:     [1852|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:57:05 [897 | REPORT]:     [1852|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1858\n",
      "2024-02-19 18:57:06 [898 | REPORT]:     [1854|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:57:06 [899 | REPORT]:     [1854|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1859\n",
      "2024-02-19 18:57:07 [900 | REPORT]:     [1856|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 18:57:08 [901 | REPORT]:     [1856|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1860\n",
      "2024-02-19 18:57:08 [902 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 18:57:08 [903 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 18:57:08 [904 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1882> for QP, iteration#33\n",
      "2024-02-19 18:57:09 [905 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1884> for QP, iteration#34\n",
      "2024-02-19 18:57:09 [906 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1886> for QP, iteration#35\n",
      "2024-02-19 18:57:10 [907 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1888> for QP, iteration#36\n",
      "2024-02-19 18:57:11 [908 | REPORT]:     [1882|YamboRestart|run_process]: launching YamboCalculation<1889> iteration #1\n",
      "2024-02-19 18:57:13 [909 | REPORT]:     [1884|YamboRestart|run_process]: launching YamboCalculation<1890> iteration #1\n",
      "2024-02-19 18:57:14 [910 | REPORT]:     [1886|YamboRestart|run_process]: launching YamboCalculation<1891> iteration #1\n",
      "2024-02-19 18:57:14 [911 | REPORT]:     [1888|YamboRestart|run_process]: launching YamboCalculation<1892> iteration #1\n",
      "2024-02-19 19:08:00 [912 | REPORT]:     [1886|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:08:00 [913 | REPORT]:     [1886|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1891\n",
      "2024-02-19 19:08:02 [914 | REPORT]:     [1884|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:08:02 [915 | REPORT]:     [1884|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1890\n",
      "2024-02-19 19:08:04 [916 | REPORT]:     [1882|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:08:04 [917 | REPORT]:     [1882|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1889\n",
      "2024-02-19 19:08:05 [918 | REPORT]:     [1888|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:08:05 [919 | REPORT]:     [1888|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1892\n",
      "2024-02-19 19:08:05 [920 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 19:08:05 [921 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 19:08:06 [922 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1914> for QP, iteration#37\n",
      "2024-02-19 19:08:06 [923 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1916> for QP, iteration#38\n",
      "2024-02-19 19:08:07 [924 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1918> for QP, iteration#39\n",
      "2024-02-19 19:08:07 [925 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1920> for QP, iteration#40\n",
      "2024-02-19 19:08:08 [926 | REPORT]:     [1914|YamboRestart|run_process]: launching YamboCalculation<1921> iteration #1\n",
      "2024-02-19 19:08:09 [927 | REPORT]:     [1916|YamboRestart|run_process]: launching YamboCalculation<1922> iteration #1\n",
      "2024-02-19 19:08:10 [928 | REPORT]:     [1918|YamboRestart|run_process]: launching YamboCalculation<1923> iteration #1\n",
      "2024-02-19 19:08:11 [929 | REPORT]:     [1920|YamboRestart|run_process]: launching YamboCalculation<1924> iteration #1\n",
      "2024-02-19 19:18:53 [930 | REPORT]:     [1918|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:18:53 [931 | REPORT]:     [1918|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1923\n",
      "2024-02-19 19:18:56 [932 | REPORT]:     [1914|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:18:56 [933 | REPORT]:     [1914|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1921\n",
      "2024-02-19 19:18:56 [934 | REPORT]:     [1916|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:18:56 [935 | REPORT]:     [1916|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1922\n",
      "2024-02-19 19:19:06 [936 | REPORT]:     [1920|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:19:06 [937 | REPORT]:     [1920|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1924\n",
      "2024-02-19 19:19:06 [938 | REPORT]:   [1622|YamboWorkflow|can_continue]: the workflow continues with a QP splitter calculation\n",
      "2024-02-19 19:19:06 [939 | REPORT]:   [1622|YamboWorkflow|perform_next]: performing a QP splitter calculation\n",
      "2024-02-19 19:19:06 [940 | REPORT]:   [1622|YamboWorkflow|perform_next]: launchiing YamboRestart <1946> for QP, iteration#41\n",
      "2024-02-19 19:19:07 [941 | REPORT]:     [1946|YamboRestart|run_process]: launching YamboCalculation<1947> iteration #1\n",
      "2024-02-19 19:21:49 [942 | REPORT]:     [1946|YamboRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:21:49 [943 | REPORT]:     [1946|YamboRestart|on_terminated]: cleaned remote folders of calculations: 1947\n",
      "2024-02-19 19:21:50 [944 | REPORT]:   [1622|YamboWorkflow|can_continue]: workflow is finished\n",
      "2024-02-19 19:21:50 [945 | REPORT]:   [1622|YamboWorkflow|post_processing_needed]: merge QP needed\n",
      "2024-02-19 19:21:50 [946 | REPORT]:   [1622|YamboWorkflow|run_post_process]: run merge QP\n",
      "2024-02-19 19:22:18 [947 | REPORT]:   [1622|YamboWorkflow|report_wf]: PARSED: {'gap_GG': 3.1489316962838174, 'homo_G': -0.7295835978209972, 'lumo_G': 2.41934809846282, 'gap_GG_dft': 2.563326048985124, 'homo_G_dft': -0.18871147589981557, 'lumo_G_dft': 2.3746145730853083, 'nscf_pk': 1597, 'v_min': 1, 'c_max': 14, 'q_ind': 18, 'GW_k_v_ind': 1, 'GW_k_c_ind': 18, 'candidate_for_BSE': True, 'gap_GW': 1.0611, 'QP_pk': 1962, 'SOC': False}\n",
      "2024-02-19 19:22:18 [948 | REPORT]:   [1622|YamboWorkflow|report_wf]: workflow completed successfully\n",
      "2024-02-19 19:22:19 [949 | REPORT]: [1574|YamboWannier90WorkChain|run_wannier90_pp]: launching Wannier90BaseWorkChain<1969> for postproc\n",
      "2024-02-19 19:22:20 [950 | REPORT]:   [1969|Wannier90BaseWorkChain|run_process]: launching Wannier90Calculation<1971> iteration #1\n",
      "2024-02-19 19:22:25 [951 | REPORT]:   [1969|Wannier90BaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:22:25 [952 | REPORT]:   [1969|Wannier90BaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:22:26 [953 | REPORT]: [1574|YamboWannier90WorkChain|run_ypp]: launching YppRestart<1977>\n",
      "2024-02-19 19:22:27 [954 | REPORT]:   [1977|YppRestart|run_process]: launching YppCalculation<1978> iteration #1\n",
      "2024-02-19 19:22:31 [955 | REPORT]:   [1977|YppRestart|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:22:31 [956 | REPORT]:   [1977|YppRestart|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:22:34 [957 | REPORT]: [1574|YamboWannier90WorkChain|run_wannier90]: launching Wannier90OptimizeWorkChain<1985>\n",
      "2024-02-19 19:22:36 [958 | REPORT]:   [1985|Wannier90OptimizeWorkChain|run_scf]: launching PwBaseWorkChain<1988> in scf mode\n",
      "2024-02-19 19:22:36 [959 | REPORT]:     [1988|PwBaseWorkChain|run_process]: launching PwCalculation<1991> iteration #1\n",
      "2024-02-19 19:23:32 [960 | REPORT]:     [1988|PwBaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:23:32 [961 | REPORT]:     [1988|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:23:33 [962 | REPORT]:   [1985|Wannier90OptimizeWorkChain|run_nscf]: launching PwBaseWorkChain<1998> in nscf mode\n",
      "2024-02-19 19:23:34 [963 | REPORT]:     [1998|PwBaseWorkChain|run_process]: launching PwCalculation<2001> iteration #1\n",
      "2024-02-19 19:25:18 [964 | REPORT]:     [1998|PwBaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:25:18 [965 | REPORT]:     [1998|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:25:19 [966 | REPORT]:   [1985|Wannier90OptimizeWorkChain|run_wannier90_pp]: launching Wannier90BaseWorkChain<2010> in postproc mode\n",
      "2024-02-19 19:25:20 [967 | REPORT]:     [2010|Wannier90BaseWorkChain|run_process]: launching Wannier90Calculation<2012> iteration #1\n",
      "2024-02-19 19:25:23 [968 | REPORT]:     [2010|Wannier90BaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:25:24 [969 | REPORT]:     [2010|Wannier90BaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:25:24 [970 | REPORT]:   [1985|Wannier90OptimizeWorkChain|run_pw2wannier90]: launching Pw2wannier90BaseWorkChain<2018>\n",
      "2024-02-19 19:25:25 [971 | REPORT]:     [2018|Pw2wannier90BaseWorkChain|run_process]: launching Pw2wannier90Calculation<2019> iteration #1\n",
      "2024-02-19 19:26:55 [972 | REPORT]:     [2018|Pw2wannier90BaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:26:55 [973 | REPORT]:     [2018|Pw2wannier90BaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:26:56 [974 | REPORT]:   [1985|Wannier90OptimizeWorkChain|run_wannier90]: launching Wannier90BaseWorkChain<2028>\n",
      "2024-02-19 19:26:57 [975 | REPORT]:     [2028|Wannier90BaseWorkChain|run_process]: launching Wannier90Calculation<2030> iteration #1\n",
      "2024-02-19 19:27:07 [976 | REPORT]:     [2028|Wannier90BaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:27:08 [977 | REPORT]:     [2028|Wannier90BaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:27:08 [978 | REPORT]:   [1985|Wannier90OptimizeWorkChain|results]: Wannier90OptimizeWorkChain successfully completed\n",
      "2024-02-19 19:27:09 [979 | REPORT]:   [1985|Wannier90OptimizeWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:27:09 [980 | REPORT]: [1574|YamboWannier90WorkChain|run_gw2wannier90]: launching Gw2wannier90Calculation<2035>\n",
      "2024-02-19 19:27:14 [981 | REPORT]: [1574|YamboWannier90WorkChain|run_wannier90_qp]: launching Wannier90BaseWorkChain<2043> for wannier90_qp\n",
      "2024-02-19 19:27:14 [982 | REPORT]:   [2043|Wannier90BaseWorkChain|run_process]: launching Wannier90Calculation<2045> iteration #1\n",
      "2024-02-19 19:27:22 [983 | REPORT]:   [2043|Wannier90BaseWorkChain|results]: work chain completed after 1 iterations\n",
      "2024-02-19 19:27:23 [984 | REPORT]:   [2043|Wannier90BaseWorkChain|on_terminated]: remote folders will not be cleaned\n",
      "2024-02-19 19:27:23 [985 | REPORT]: [1574|YamboWannier90WorkChain|results]: YamboWannier90WorkChain successfully completed\n",
      "2024-02-19 19:27:25 [986 | REPORT]: [1574|YamboWannier90WorkChain|on_terminated]: remote folders will not be cleaned\u001b[0m\n"
     ]
    }
   ],
   "source": [
    "!verdi process report {run.pk}"
   ]
  }
 ],
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