Skip to content

core

Core recipes for espresso.

BASE_SET_METAL module-attribute 

BASE_SET_METAL = {
    "input_data": {
        "system": {
            "occupations": "smearing",
            "smearing": "cold",
            "degauss": 0.01,
        },
        "electrons": {
            "conv_thr": 1e-08,
            "mixing_mode": "local-TF",
            "mixing_beta": 0.35,
        },
    },
    "kspacing": 0.033,
}

BASE_SET_NON_METAL module-attribute 

BASE_SET_NON_METAL = {
    "input_data": {
        "system": {
            "occupations": "smearing",
            "smearing": "gaussian",
            "degauss": 0.005,
        },
        "electrons": {
            "conv_thr": 1e-08,
            "mixing_mode": "local-TF",
            "mixing_beta": 0.35,
        },
    },
    "kspacing": 0.045,
}

ase_relax_job 

ase_relax_job(
    atoms: Atoms,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    autorestart: bool = True,
    relax_cell: bool = False,
    parallel_info: dict[str] | None = None,
    opt_params: OptParams | None = None,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    **calc_kwargs
) -> RunSchema

Function to carry out a structure relaxation with pw.x using ASE external optimizers.

Parameters:

  • atoms (Atoms) –

    The Atoms object.

  • preset (str | None, default: 'sssp_1.3.0_pbe_efficiency' ) –

    The name of a YAML file containing a list of parameters to use as a "preset" for the calculator. quacc will automatically look in the ESPRESSO_PRESET_DIR (default: quacc/calculators/espresso/presets).

  • autorestart (bool, default: True ) –

    Whether to automatically turn on the restart flag after the first calculation. This avoids recomputing everything from scratch at each step of the optimization.

  • relax_cell (bool, default: False ) –

    Whether to relax the cell or not.

  • parallel_info (dict[str] | None, default: None ) –

    Dictionary containing information about the parallelization of the calculation. See the ASE documentation for more information.

  • opt_params (OptParams | None, default: None ) –

    Dictionary of custom kwargs for the optimization process. For a list of available keys, refer to quacc.runners.ase.run_opt.

  • copy_files (SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None, default: None ) –

    Source directory or directories to copy files from. If a SourceDirectory or a list of SourceDirectory is provided, this interface will automatically guess which files have to be copied over by looking at the binary and input_data. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported.

  • prev_outdir (SourceDirectory | None, default: None ) –

    The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.

  • **calc_kwargs –

    Additional keyword arguments to pass to the Espresso calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See the docstring of quacc.calculators.espresso.espresso.Espresso for more information.

Returns:

Source code in quacc/recipes/espresso/core.py 
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
@job
def ase_relax_job(
    atoms: Atoms,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    autorestart: bool = True,
    relax_cell: bool = False,
    parallel_info: dict[str] | None = None,
    opt_params: OptParams | None = None,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Function to carry out a structure relaxation with pw.x using ASE
    external optimizers.

    Parameters
    ----------
    atoms
        The Atoms object.
    preset
        The name of a YAML file containing a list of parameters to use as
        a "preset" for the calculator. quacc will automatically look in the
        `ESPRESSO_PRESET_DIR` (default: quacc/calculators/espresso/presets).
    autorestart
        Whether to automatically turn on the restart flag after the first
        calculation. This avoids recomputing everything from scratch at each
        step of the optimization.
    relax_cell
        Whether to relax the cell or not.
    parallel_info
        Dictionary containing information about the parallelization of the
        calculation. See the ASE documentation for more information.
    opt_params
        Dictionary of custom kwargs for the optimization process. For a list
        of available keys, refer to [quacc.runners.ase.run_opt][].
    copy_files
        Source directory or directories to copy files from. If a `SourceDirectory` or a
        list of `SourceDirectory` is provided, this interface will automatically guess
        which files have to be copied over by looking at the binary and `input_data`.
        If a dict is provided, the mode is manual, keys are source directories and values
        are relative path to files or directories to copy. Glob patterns are supported.
    prev_outdir
        The output directory of a previous calculation. If provided, Quantum Espresso
        will directly read the necessary files from this directory, eliminating the need
        to manually copy files. The directory will be ungzipped if necessary.
    **calc_kwargs
        Additional keyword arguments to pass to the Espresso calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
        [quacc.calculators.espresso.espresso.Espresso][] for more information.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    is_metal = check_is_metal(atoms)

    calc_defaults = BASE_SET_METAL if is_metal else BASE_SET_NON_METAL
    calc_defaults["input_data"]["control"] = {
        "calculation": "scf",
        "tstress": relax_cell,
        "tprnfor": True,
    }

    opt_defaults = {"optimizer": BFGSLineSearch, "relax_cell": relax_cell}

    return run_and_summarize_opt(
        atoms,
        preset=preset,
        template=EspressoTemplate("pw", autorestart=autorestart, outdir=prev_outdir),
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        opt_defaults=opt_defaults,
        opt_params=opt_params,
        parallel_info=parallel_info,
        additional_fields={"name": "pw.x ExternalRelax"},
        copy_files=copy_files,
    )

non_scf_job 

non_scf_job(
    atoms: Atoms,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    **calc_kwargs
) -> RunSchema

Function to carry out a basic NSCF calculation with pw.x.

Parameters:

  • atoms (Atoms) –

    The Atoms object.

  • copy_files (SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None, default: None ) –

    Source directory or directories to copy files from. If a SourceDirectory or a list of SourceDirectory is provided, this interface will automatically guess which files have to be copied over by looking at the binary and input_data. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported.

  • prev_outdir (SourceDirectory | None, default: None ) –

    The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.

  • preset (str | None, default: 'sssp_1.3.0_pbe_efficiency' ) –

    The name of a YAML file containing a list of parameters to use as a "preset" for the calculator. quacc will automatically look in the ESPRESSO_PRESET_DIR (default: quacc/calculators/espresso/presets).

  • parallel_info (dict[str] | None, default: None ) –

    Dictionary containing information about the parallelization of the calculation. See the ASE documentation for more information.

  • test_run (bool, default: False ) –

    If True, a test run is performed to check that the calculation input_data is correct or to generate some files/info if needed.

  • **calc_kwargs –

    Additional keyword arguments to pass to the Espresso calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See the docstring of quacc.calculators.espresso.espresso.Espresso for more information.

Returns:

Source code in quacc/recipes/espresso/core.py 
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
@job
def non_scf_job(
    atoms: Atoms,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    **calc_kwargs,
) -> RunSchema:
    """
    Function to carry out a basic NSCF calculation with pw.x.

    Parameters
    ----------
    atoms
        The Atoms object.
    copy_files
        Source directory or directories to copy files from. If a `SourceDirectory` or a
        list of `SourceDirectory` is provided, this interface will automatically guess
        which files have to be copied over by looking at the binary and `input_data`.
        If a dict is provided, the mode is manual, keys are source directories and values
        are relative path to files or directories to copy. Glob patterns are supported.
    prev_outdir
        The output directory of a previous calculation. If provided, Quantum Espresso
        will directly read the necessary files from this directory, eliminating the need
        to manually copy files. The directory will be ungzipped if necessary.
    preset
        The name of a YAML file containing a list of parameters to use as
        a "preset" for the calculator. quacc will automatically look in the
        `ESPRESSO_PRESET_DIR` (default: quacc/calculators/espresso/presets).
    parallel_info
        Dictionary containing information about the parallelization of the
        calculation. See the ASE documentation for more information.
    test_run
        If True, a test run is performed to check that the calculation input_data is correct or
        to generate some files/info if needed.
    **calc_kwargs
        Additional keyword arguments to pass to the Espresso calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
        [quacc.calculators.espresso.espresso.Espresso][] for more information.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    calc_defaults = {"input_data": {"control": {"calculation": "nscf"}}}

    return run_and_summarize(
        atoms,
        preset=preset,
        template=EspressoTemplate("pw", test_run=test_run, outdir=prev_outdir),
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        parallel_info=parallel_info,
        additional_fields={"name": "pw.x Non SCF"},
        copy_files=copy_files,
    )

post_processing_job 

post_processing_job(
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    **calc_kwargs
) -> RunSchema

Function to carry out a basic pp.x calculation (post-processing). It is mainly used to extract the charge density from a previous pw.x calculation. and perform simple to complex post-processing on it. Fore more details please see https://www.quantum-espresso.org/Doc/INPUT_PP.html

Parameters:

  • copy_files (SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None, default: None ) –

    Source directory or directories to copy files from. If a SourceDirectory or a list of SourceDirectory is provided, this interface will automatically guess which files have to be copied over by looking at the binary and input_data. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported.

  • prev_outdir (SourceDirectory | None, default: None ) –

    The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.

  • parallel_info (dict[str] | None, default: None ) –

    Dictionary containing information about the parallelization of the calculation. See the ASE documentation for more information.

  • **calc_kwargs –

    Additional keyword arguments to pass to the Espresso calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See the docstring of quacc.calculators.espresso.espresso.Espresso for more information.

Returns:

Source code in quacc/recipes/espresso/core.py 
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
@job
def post_processing_job(
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    **calc_kwargs,
) -> RunSchema:
    """
    Function to carry out a basic pp.x calculation (post-processing).
    It is mainly used to extract the charge density from a previous pw.x calculation.
    and perform simple to complex post-processing on it. Fore more details please see
    https://www.quantum-espresso.org/Doc/INPUT_PP.html

    Parameters
    ----------
    copy_files
        Source directory or directories to copy files from. If a `SourceDirectory` or a
        list of `SourceDirectory` is provided, this interface will automatically guess
        which files have to be copied over by looking at the binary and `input_data`.
        If a dict is provided, the mode is manual, keys are source directories and values
        are relative path to files or directories to copy. Glob patterns are supported.
    prev_outdir
        The output directory of a previous calculation. If provided, Quantum Espresso
        will directly read the necessary files from this directory, eliminating the need
        to manually copy files. The directory will be ungzipped if necessary.
    parallel_info
        Dictionary containing information about the parallelization of the
        calculation. See the ASE documentation for more information.
    **calc_kwargs
        Additional keyword arguments to pass to the Espresso calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
        [quacc.calculators.espresso.espresso.Espresso][] for more information.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    calc_defaults = {
        "input_data": {
            "inputpp": {"plot_num": 0},
            "plot": {
                "iflag": 3,
                "output_format": 6,
                "fileout": "pseudo_charge_density.cube",
            },
        }
    }

    return run_and_summarize(
        template=EspressoTemplate("pp", test_run=test_run, outdir=prev_outdir),
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        parallel_info=parallel_info,
        additional_fields={"name": "pp.x post-processing"},
        copy_files=copy_files,
    )

relax_job 

relax_job(
    atoms: Atoms,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    relax_cell: bool = False,
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    **calc_kwargs
) -> RunSchema

Function to carry out a structure relaxation with pw.x.

Parameters:

  • atoms (Atoms) –

    The Atoms object.

  • preset (str | None, default: 'sssp_1.3.0_pbe_efficiency' ) –

    The name of a YAML file containing a list of parameters to use as a "preset" for the calculator. quacc will automatically look in the ESPRESSO_PRESET_DIR (default: quacc/calculators/espresso/presets).

  • relax_cell (bool, default: False ) –

    Whether to relax the cell or not.

  • parallel_info (dict[str] | None, default: None ) –

    Dictionary containing information about the parallelization of the calculation. See the ASE documentation for more information.

  • test_run (bool, default: False ) –

    If True, a test run is performed to check that the calculation input_data is correct or to generate some files/info if needed.

  • copy_files (SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None, default: None ) –

    Source directory or directories to copy files from. If a SourceDirectory or a list of SourceDirectory is provided, this interface will automatically guess which files have to be copied over by looking at the binary and input_data. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported.

  • prev_outdir (SourceDirectory | None, default: None ) –

    The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.

  • **calc_kwargs –

    Additional keyword arguments to pass to the Espresso calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See the docstring of quacc.calculators.espresso.espresso.Espresso for more information.

Returns:

Source code in quacc/recipes/espresso/core.py 
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
@job
def relax_job(
    atoms: Atoms,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    relax_cell: bool = False,
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Function to carry out a structure relaxation with pw.x.

    Parameters
    ----------
    atoms
        The Atoms object.
    preset
        The name of a YAML file containing a list of parameters to use as
        a "preset" for the calculator. quacc will automatically look in the
        `ESPRESSO_PRESET_DIR` (default: quacc/calculators/espresso/presets).
    relax_cell
        Whether to relax the cell or not.
    parallel_info
        Dictionary containing information about the parallelization of the
        calculation. See the ASE documentation for more information.
    test_run
        If True, a test run is performed to check that the calculation input_data is correct or
        to generate some files/info if needed.
    copy_files
        Source directory or directories to copy files from. If a `SourceDirectory` or a
        list of `SourceDirectory` is provided, this interface will automatically guess
        which files have to be copied over by looking at the binary and `input_data`.
        If a dict is provided, the mode is manual, keys are source directories and values
        are relative path to files or directories to copy. Glob patterns are supported.
    prev_outdir
        The output directory of a previous calculation. If provided, Quantum Espresso
        will directly read the necessary files from this directory, eliminating the need
        to manually copy files. The directory will be ungzipped if necessary.
    **calc_kwargs
        Additional keyword arguments to pass to the Espresso calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
        [quacc.calculators.espresso.espresso.Espresso][] for more information.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    is_metal = check_is_metal(atoms)

    calc_defaults = BASE_SET_METAL if is_metal else BASE_SET_NON_METAL
    calc_defaults["input_data"]["control"] = {
        "calculation": "vc-relax" if relax_cell else "relax"
    }

    return run_and_summarize(
        atoms,
        preset=preset,
        template=EspressoTemplate("pw", test_run=test_run, outdir=prev_outdir),
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        parallel_info=parallel_info,
        additional_fields={"name": "pw.x Relax"},
        copy_files=copy_files,
    )

static_job 

static_job(
    atoms: Atoms,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    **calc_kwargs
) -> RunSchema

Function to carry out a basic SCF calculation with pw.x.

Parameters:

  • atoms (Atoms) –

    The Atoms object.

  • preset (str | None, default: 'sssp_1.3.0_pbe_efficiency' ) –

    The name of a YAML file containing a list of parameters to use as a "preset" for the calculator. quacc will automatically look in the ESPRESSO_PRESET_DIR (default: quacc/calculators/espresso/presets).

  • parallel_info (dict[str] | None, default: None ) –

    Dictionary containing information about the parallelization of the calculation. See the ASE documentation for more information.

  • test_run (bool, default: False ) –

    If True, a test run is performed to check that the calculation input_data is correct or to generate some files/info if needed.

  • copy_files (SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None, default: None ) –

    Source directory or directories to copy files from. If a SourceDirectory or a list of SourceDirectory is provided, this interface will automatically guess which files have to be copied over by looking at the binary and input_data. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported.

  • prev_outdir (SourceDirectory | None, default: None ) –

    The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.

  • **calc_kwargs –

    Additional keyword arguments to pass to the Espresso calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. See the docstring of quacc.calculators.espresso.espresso.Espresso for more information.

Returns:

Source code in quacc/recipes/espresso/core.py 
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
@job
def static_job(
    atoms: Atoms,
    preset: str | None = "sssp_1.3.0_pbe_efficiency",
    parallel_info: dict[str] | None = None,
    test_run: bool = False,
    copy_files: (
        SourceDirectory
        | list[SourceDirectory]
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    prev_outdir: SourceDirectory | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Function to carry out a basic SCF calculation with pw.x.

    Parameters
    ----------
    atoms
        The Atoms object.
    preset
        The name of a YAML file containing a list of parameters to use as
        a "preset" for the calculator. quacc will automatically look in the
        `ESPRESSO_PRESET_DIR` (default: quacc/calculators/espresso/presets).
    parallel_info
        Dictionary containing information about the parallelization of the
        calculation. See the ASE documentation for more information.
    test_run
        If True, a test run is performed to check that the calculation input_data is correct or
        to generate some files/info if needed.
    copy_files
        Source directory or directories to copy files from. If a `SourceDirectory` or a
        list of `SourceDirectory` is provided, this interface will automatically guess
        which files have to be copied over by looking at the binary and `input_data`.
        If a dict is provided, the mode is manual, keys are source directories and values
        are relative path to files or directories to copy. Glob patterns are supported.
    prev_outdir
        The output directory of a previous calculation. If provided, Quantum Espresso
        will directly read the necessary files from this directory, eliminating the need
        to manually copy files. The directory will be ungzipped if necessary.
    **calc_kwargs
        Additional keyword arguments to pass to the Espresso calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
        [quacc.calculators.espresso.espresso.Espresso][] for more information.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.summarize_run][].
        See the type-hint for the data structure.
    """
    is_metal = check_is_metal(atoms)

    calc_defaults = BASE_SET_METAL if is_metal else BASE_SET_NON_METAL
    calc_defaults["input_data"]["control"] = {"calculation": "scf"}

    return run_and_summarize(
        atoms,
        preset=preset,
        template=EspressoTemplate("pw", test_run=test_run, outdir=prev_outdir),
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        parallel_info=parallel_info,
        additional_fields={"name": "pw.x Static"},
        copy_files=copy_files,
    )