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EVALUATED PARAMETER REFERENCE

scf 2.

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

62 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"nscf"

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_2/../../profiles/schemas/control.dip:6
Declaration
calculation str
Modified at
settings.dip:4
Modification
calculation = "nscf"
PARAMETER GROUP

Sampling

41 parameters
sampling.mode

mode

EFFECTIVE VALUE"tpiba"

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_explicit
Supplied by schema
qe_sampling
Allowed options
tpiba, crystal, tpiba_b, gamma, automatic

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:26
Declaration
mode str
Modified at
settings.dip:34
Modification
mode = "tpiba"
sampling.points[0].weight

weight

EFFECTIVE VALUE1

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:39
Modification
weight = 1.0
sampling.points[1].weight

weight

EFFECTIVE VALUE3

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:44
Modification
weight = 3.0
sampling.points[2].weight

weight

EFFECTIVE VALUE3

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:49
Modification
weight = 3.0
sampling.points[3].weight

weight

EFFECTIVE VALUE3

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:54
Modification
weight = 3.0
sampling.points[4].weight

weight

EFFECTIVE VALUE3

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:59
Modification
weight = 3.0
sampling.points[5].weight

weight

EFFECTIVE VALUE6

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:64
Modification
weight = 6.0
sampling.points[6].weight

weight

EFFECTIVE VALUE6

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:69
Modification
weight = 6.0
sampling.points[7].weight

weight

EFFECTIVE VALUE3

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:74
Modification
weight = 3.0
sampling.points[8].weight

weight

EFFECTIVE VALUE1

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:79
Modification
weight = 1.0
sampling.points[9].weight

weight

EFFECTIVE VALUE3

Weight of this k-point.

Try changing this parameter ↗
Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_explicit, qe_kpoint
Supplied by schema
qe_kpoint
Validation condition
{.} >= 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_2/../../profiles/schemas/sampling.dip:18
Declaration
weight float
Modified at
settings.dip:84
Modification
weight = 3.0
PARAMETER GROUP

Structure

12 parameters
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_2/../../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_2/../../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_2/../../profiles/schemas/structure.dip:15
Declaration
pseudo_file str
Modified at
settings.dip:21
Modification
pseudo_file = "Si.pz-vbc.UPF"
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_2/../../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_2/../../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_2/../../profiles/schemas/system.dip:6
Declaration
ibrav int
Modified at
settings.dip:9
Modification
ibrav = 2

Generated from SNT's Brief++ JSON document for projects/quantum-espresso/dipl/examples/scf_2/DIPfile. Version: 0.9.3. The parameter values describe this bundled example; inspect a run's environment.diph5 to see overridden values.