Main Calculation Restart

The crystal17.main.base workflow builds on the crystal.main calculation, by automating restarts of the calculation for known failure modes:

  • No SCF convergence within maximum cycles: the FMIXING value is lowered, and the calculation is restarted from the last known geometry and wave-function (using GUESSP)

  • No geometric convergence within maximum iterations: the calculation is restarted from the last known geometry and wave-function (using GUESSP)

  • Reaches scheduler wall-time: the calculation is restarted from the last known geometry.

Additionally, new SHRINK terms can be computed, to adhere to a minimum desired k-point spacing, given the input structure.

!verdi status
profile:     On profile test_profile
repository:  /var/folders/dm/b2qnkb_n3r72slmpxlfmcjvm00lbnd/T/tmpe58nwedg/test_repo
postgres:    Connected as aiida@localhost:64032
rabbitmq:    Connected to amqp://
daemon:      Daemon is running as PID 52302 since 2019-08-12 12:10:21
!verdi plugin list aiida.workflows crystal17.main.base
                   cry:  required                 
          basis_family:  optional  Str            An alternative to specifying the basis sets manually: one can specify the n ...
         clean_workdir:  optional  Bool           If `True`, work directories of all called calculation will be cleaned at th ...
      kpoints_distance:  optional  Float          The minimum desired distance in 1/Å between k-points in reciprocal space. T ...
  kpoints_force_parity:  optional  Bool           Optional input when constructing the k-points based on a desired `kpoints_d ...
        max_iterations:  optional  Int            Maximum number of iterations the work chain will restart the calculation to ...
              metadata:  optional                 
         remote_folder:  required  RemoteData     Input files necessary to run the process will be stored in this folder node ...
               results:  required  Dict           the data extracted from the main output file
             structure:  optional  StructureData  the structure output from the calculation
              symmetry:  optional  SymmetryData   the symmetry data from the calculation
Exit codes
                     1:  The process has failed with an unspecified error.
                     2:  The process failed with legacy failure mode.
                    10:  The process returned an invalid output.
                    11:  The process did not register a required output.
                   101:  The maximum number of iterations was exceeded.
                   102:  The calculation failed for an unknown reason, twice in a row.
                   201:  The parameters could not be validated against the jsonschema.
                   202:  The explicit `basis_sets` or `basis_family` could not be used to get the necessary basis sets.
                   204:  The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`.
                   300:  The calculation failed with an unrecoverable error.
                   320:  The initialization calculation failed.
import os

from aiida.engine import run_get_node
from aiida.plugins import (
    DataFactory, WorkflowFactory, CalculationFactory)
from import Graph

from aiida_crystal17.tests import resource_context, get_test_structure_and_symm
from aiida_crystal17.tests.utils import get_default_metadata
from aiida_crystal17.tests.utils import get_or_create_local_computer, get_or_create_code
from aiida import load_profile
profile = load_profile()
computer = get_or_create_local_computer('work_directory', 'localhost')
code = get_or_create_code('crystal17.main', computer, 'mock_crystal17')

params = {
        "title": "NiO Bulk with AFM spin",
        "scf.single": "UHF",
        "scf.k_points": (8, 8),
        "scf.spinlock.SPINLOCK": (0, 15),
        "scf.numerical.FMIXING": 50,
        "scf.numerical.MAXCYCLE": 10,
        "scf.post_scf": ["PPAN"]

instruct, symmetry = get_test_structure_and_symm("NiO_afm")

kind_data = DataFactory('crystal17.kinds')(data={
    "kind_names": ["Ni1", "Ni2", "O"],
    "spin_alpha": [True, False, False], "spin_beta": [False, True, False]})

with resource_context('basis_sets', 'sto3g') as path:
               "minimal basis sets",

# set up calculation
process_class = code.get_builder().process_class
calc_builder = process_class.create_builder(
    params, instruct, "sto3g",

wc_builder = WorkflowFactory('crystal17.main.base').get_builder()
wc_builder.cry = dict(calc_builder)
wc_builder.clean_workdir = True
outputs, wc_node = run_get_node(wc_builder)
!verdi process status {}
-/|\-/|\CryMainBaseWorkChain<16> Finished [5:results]
    ├── CryMainCalculation<18> Finished [411]
    └── CryMainCalculation<23> Finished [0]
!verdi process report {}
-/|\-/|\-/2019-08-12 11:10:35 [1 | REPORT]: [16|CryMainBaseWorkChain|run_calculation]: launching CryMainCalculation<18> iteration #1
2019-08-12 11:10:49 [4 | REPORT]: [16|CryMainBaseWorkChain|report_error_handled]: CryMainCalculation<18> failed with exit status 411: SCF convergence did not finalise (usually due to reaching step limit)
2019-08-12 11:10:49 [5 | REPORT]: [16|CryMainBaseWorkChain|report_error_handled]: Action taken: reduced fmixing from 50 to 40 and restarting from last calculation
2019-08-12 11:10:49 [6 | REPORT]: [16|CryMainBaseWorkChain|run_calculation]: launching CryMainCalculation<23> iteration #2
2019-08-12 11:10:59 [7 | REPORT]: [16|CryMainBaseWorkChain|inspect_calculation]: CryMainCalculation<23> completed successfully
2019-08-12 11:10:59 [8 | REPORT]: [16|CryMainBaseWorkChain|results]: work chain completed after 2 iterations
2019-08-12 11:10:59 [9 | REPORT]: [16|CryMainBaseWorkChain|on_terminated]: cleaned remote folders of calculations: 23 18
graph = Graph(graph_attr={'size': "8,8!", "rankdir": "LR"})
    wc_node, annotate_links="both",