EVALUATED PARAMETER REFERENCE

scf 1.

Browse the evaluated DIPL parameters for this pinned Quantum ESPRESSO example. Values come from the bundled setup; a run using overrides can differ.

42 model parameters4 top-level groupsSource 770a0b2d1292Explore 3D graph ↗Browse schemas ↗Try an override ↗

What this reference shows

Each entry gives the effective value, type, description, and relevant constraints. Open “Schema & provenance” for additional metadata and links to DIPL source files at the recorded lines.

PARAMETER GROUP

Control

3 parameters

control.calculation

calculation

EFFECTIVE VALUE"bands"

Type of PWscf calculation. The adapter renders the scf, nscf, and bands modes present in the pinned inputs.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_control
Supplied by schema: qe_control
Allowed options: scf, nscf, bands, relax, vc-relax

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/control.dip:6
Declaration: calculation str
Modified at: settings.dip:4
Modification: calculation = "bands"

control.outdir

outdir

EFFECTIVE VALUE"./tmp/"

Directory for QE temporary data.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_control
Supplied by schema: qe_control

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/control.dip:17
Declaration: outdir str
Modified at: settings.dip:6
Modification: outdir = "./tmp/"

control.pseudo_dir

pseudo dir

EFFECTIVE VALUE"./pseudo/"

Directory containing files named by ATOMIC_SPECIES.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_control
Supplied by schema: qe_control

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/control.dip:12
Declaration: pseudo_dir str
Modified at: settings.dip:5
Modification: pseudo_dir = "./pseudo/"

PARAMETER GROUP

Sampling

21 parameters

sampling.mode

mode

EFFECTIVE VALUE"tpiba_b"

K_POINTS coordinate and generation mode.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path
Supplied by schema: qe_sampling
Allowed options: tpiba, crystal, tpiba_b, gamma, automatic

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:26
Declaration: mode str
Modified at: settings.dip:34
Modification: mode = "tpiba_b"

sampling.path_points[0].segment_points

segment points

EFFECTIVE VALUE5

Number of points in the segment starting here.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:45
Declaration: segment_points int
Modified at: settings.dip:39
Modification: segment_points = 5

sampling.path_points[0].x

x

EFFECTIVE VALUE0

First coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:36
Declaration: x float
Modified at: settings.dip:36
Modification: x = 0.0

sampling.path_points[0].y

y

EFFECTIVE VALUE0

Second coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:39
Declaration: y float
Modified at: settings.dip:37
Modification: y = 0.0

sampling.path_points[0].z

z

EFFECTIVE VALUE0

Third coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:42
Declaration: z float
Modified at: settings.dip:38
Modification: z = 0.0

sampling.path_points[1].segment_points

segment points

EFFECTIVE VALUE5

Number of points in the segment starting here.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:45
Declaration: segment_points int
Modified at: settings.dip:44
Modification: segment_points = 5

sampling.path_points[1].x

x

EFFECTIVE VALUE1

First coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:36
Declaration: x float
Modified at: settings.dip:41
Modification: x = 1.0

sampling.path_points[1].y

y

EFFECTIVE VALUE0

Second coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:39
Declaration: y float
Modified at: settings.dip:42
Modification: y = 0.0

sampling.path_points[1].z

z

EFFECTIVE VALUE0

Third coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:42
Declaration: z float
Modified at: settings.dip:43
Modification: z = 0.0

sampling.path_points[2].segment_points

segment points

EFFECTIVE VALUE5

Number of points in the segment starting here.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:45
Declaration: segment_points int
Modified at: settings.dip:49
Modification: segment_points = 5

sampling.path_points[2].x

x

EFFECTIVE VALUE1

First coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:36
Declaration: x float
Modified at: settings.dip:46
Modification: x = 1.0

sampling.path_points[2].y

y

EFFECTIVE VALUE0.25

Second coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:39
Declaration: y float
Modified at: settings.dip:47
Modification: y = 0.25

sampling.path_points[2].z

z

EFFECTIVE VALUE0.25

Third coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:42
Declaration: z float
Modified at: settings.dip:48
Modification: z = 0.25

sampling.path_points[3].segment_points

segment points

EFFECTIVE VALUE5

Number of points in the segment starting here.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:45
Declaration: segment_points int
Modified at: settings.dip:54
Modification: segment_points = 5

sampling.path_points[3].x

x

EFFECTIVE VALUE0.5

First coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:36
Declaration: x float
Modified at: settings.dip:51
Modification: x = 0.5

sampling.path_points[3].y

y

EFFECTIVE VALUE0.5

Second coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:39
Declaration: y float
Modified at: settings.dip:52
Modification: y = 0.5

sampling.path_points[3].z

z

EFFECTIVE VALUE0.5

Third coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:42
Declaration: z float
Modified at: settings.dip:53
Modification: z = 0.5

sampling.path_points[4].segment_points

segment points

EFFECTIVE VALUE1

Number of points in the segment starting here.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:45
Declaration: segment_points int
Modified at: settings.dip:59
Modification: segment_points = 1

sampling.path_points[4].x

x

EFFECTIVE VALUE0

First coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:36
Declaration: x float
Modified at: settings.dip:56
Modification: x = 0.0

sampling.path_points[4].y

y

EFFECTIVE VALUE0

Second coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:39
Declaration: y float
Modified at: settings.dip:57
Modification: y = 0.0

sampling.path_points[4].z

z

EFFECTIVE VALUE0

Third coordinate of this band-path point in the selected K_POINTS mode.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_sampling, qe_sampling_band_path, qe_band_path_point
Supplied by schema: qe_band_path_point

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/sampling.dip:42
Declaration: z float
Modified at: settings.dip:58
Modification: z = 0.0

PARAMETER GROUP

Structure

12 parameters

structure.atoms[0].species

species

EFFECTIVE VALUE"Si"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:23
Modification: species = "Si"

structure.atoms[0].x

x

EFFECTIVE VALUE0

First coordinate in the selected position units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:24
Modification: x = 0.0

structure.atoms[0].y

y

EFFECTIVE VALUE0

Second coordinate in the selected position units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:25
Modification: y = 0.0

structure.atoms[0].z

z

EFFECTIVE VALUE0

Third coordinate in the selected position units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:26
Modification: z = 0.0

structure.atoms[1].species

species

EFFECTIVE VALUE"Si"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:28
Modification: species = "Si"

structure.atoms[1].x

x

EFFECTIVE VALUE0.25

First coordinate in the selected position units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:29
Modification: x = 0.25

structure.atoms[1].y

y

EFFECTIVE VALUE0.25

Second coordinate in the selected position units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:30
Modification: y = 0.25

structure.atoms[1].z

z

EFFECTIVE VALUE0.25

Third coordinate in the selected position units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:31
Modification: z = 0.25

structure.position_units

position units

EFFECTIVE VALUE"alat"

Coordinate mode for ATOMIC_POSITIONS. The adapter renders the modes present in the pinned inputs.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure
Supplied by schema: qe_structure
Allowed options: alat, bohr, angstrom, crystal

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:43
Declaration: position_units str
Modified at: settings.dip:17
Modification: position_units = "alat"

structure.species[0].mass

mass

EFFECTIVE VALUE28.09

Atomic mass in atomic mass units.

Try changing this parameter ↗

Type float64Units u

Validation {.} > 0 u

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_species
Supplied by schema: qe_species
Validation condition: {.} > 0 u

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:10
Declaration: mass float u
Modified at: settings.dip:20
Modification: mass = 28.086 u

structure.species[0].pseudo_file

pseudo file

EFFECTIVE VALUE"Si.pz-vbc.UPF"

Pseudopotential filename relative to CONTROL.pseudo_dir.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_species
Supplied by schema: qe_species

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:15
Declaration: pseudo_file str
Modified at: settings.dip:21
Modification: pseudo_file = "Si.pz-vbc.UPF"

structure.species[0].symbol

symbol

EFFECTIVE VALUE"Si"

Species label used by atom records.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_species
Supplied by schema: qe_species

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/structure.dip:6
Declaration: symbol str
Modified at: settings.dip:19
Modification: symbol = "Si"

PARAMETER GROUP

System

6 parameters

system.celldm_1

celldm 1

EFFECTIVE VALUE10.2

Lattice parameter celldm(1), in Bohr radii.

Try changing this parameter ↗

Type float64Units {a_0}

Validation {.} > 0 AU_{a_0}

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_celldm_1, qe_system_nbnd
Supplied by schema: qe_system_celldm_1
Validation condition: {.} > 0 AU_{a_0}

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/system.dip:30
Declaration: celldm_1 float AU_{a_0}
Modified at: settings.dip:10
Modification: celldm_1 = 10.2 AU_{a_0}

system.ecutwfc

ecutwfc

EFFECTIVE VALUE12

Wavefunction kinetic-energy cutoff. QE expresses this energy in Ry; the DIPL unit is half a Hartree (1 Ry).

Try changing this parameter ↗

Type float64Units 0.5*E_h

Validation {.} > 0 AU_0.5*E_h

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_celldm_1, qe_system_nbnd
Supplied by schema: qe_system
Validation condition: {.} > 0 AU_0.5*E_h

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/system.dip:23
Declaration: ecutwfc float AU_0.5*E_h
Modified at: settings.dip:13
Modification: ecutwfc = 12.0 AU_0.5*E_h

system.ibrav

ibrav

EFFECTIVE VALUE2

Bravais lattice index. The adapter renders the 0, 1, and 2 values present in the pinned inputs.

Try changing this parameter ↗

Type int64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_celldm_1, qe_system_nbnd
Supplied by schema: qe_system

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/system.dip:6
Declaration: ibrav int
Modified at: settings.dip:9
Modification: ibrav = 2

system.nat

nat

EFFECTIVE VALUE2

Number of atom records in ATOMIC_POSITIONS.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_celldm_1, qe_system_nbnd
Supplied by schema: qe_system
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/system.dip:11
Declaration: nat int
Modified at: settings.dip:11
Modification: nat = 2

system.nbnd

nbnd

EFFECTIVE VALUE8

Number of electronic bands.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_celldm_1, qe_system_nbnd
Supplied by schema: qe_system_nbnd
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/system.dip:37
Declaration: nbnd int
Modified at: settings.dip:14
Modification: nbnd = 8

system.ntyp

ntyp

EFFECTIVE VALUE1

Number of species records in ATOMIC_SPECIES.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_celldm_1, qe_system_nbnd
Supplied by schema: qe_system
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_1/../../profiles/schemas/system.dip:17
Declaration: ntyp int
Modified at: settings.dip:12
Modification: ntyp = 1

Generated from SNT's Brief++ JSON document for projects/quantum-espresso/dipl/examples/scf_1/DIPfile. Version: 0.9.3. The parameter values describe this bundled example; inspect a run's environment.diph5 to see overridden values.