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EVALUATED PARAMETER REFERENCE

scf kauto.

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

27 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"scf"

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

Sampling

7 parameters
sampling.grid_x

grid x

EFFECTIVE VALUE2

Number of k-point grid divisions along the first reciprocal-lattice direction.

Try changing this parameter ↗
Type int64

Validation {.} > 0

Schema & provenance

Model metadata

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

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:54
Declaration
grid_x int
Modified at
settings.dip:34
Modification
grid_x = 2
sampling.grid_y

grid y

EFFECTIVE VALUE2

Number of k-point grid divisions along the second reciprocal-lattice direction.

Try changing this parameter ↗
Type int64

Validation {.} > 0

Schema & provenance

Model metadata

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

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:58
Declaration
grid_y int
Modified at
settings.dip:35
Modification
grid_y = 2
sampling.grid_z

grid z

EFFECTIVE VALUE2

Number of k-point grid divisions along the third reciprocal-lattice direction.

Try changing this parameter ↗
Type int64

Validation {.} > 0

Schema & provenance

Model metadata

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

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:62
Declaration
grid_z int
Modified at
settings.dip:36
Modification
grid_z = 2
sampling.mode

mode

EFFECTIVE VALUE"automatic"

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

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:26
Declaration
mode str
Modified at
settings.dip:33
Modification
mode = "automatic"
sampling.shift_x

shift x

EFFECTIVE VALUE1

First-direction k-point grid offset: 0 for none, 1 for half a grid step.

Try changing this parameter ↗
Type int64
Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_automatic
Supplied by schema
qe_sampling_automatic
Allowed options
0, 1

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:66
Declaration
shift_x int
Modified at
settings.dip:37
Modification
shift_x = 1
sampling.shift_y

shift y

EFFECTIVE VALUE1

Second-direction k-point grid offset: 0 for none, 1 for half a grid step.

Try changing this parameter ↗
Type int64
Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_automatic
Supplied by schema
qe_sampling_automatic
Allowed options
0, 1

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:70
Declaration
shift_y int
Modified at
settings.dip:38
Modification
shift_y = 1
sampling.shift_z

shift z

EFFECTIVE VALUE1

Third-direction k-point grid offset: 0 for none, 1 for half a grid step.

Try changing this parameter ↗
Type int64
Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_sampling, qe_sampling_automatic
Supplied by schema
qe_sampling_automatic
Allowed options
0, 1

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../profiles/schemas/sampling.dip:74
Declaration
shift_z int
Modified at
settings.dip:39
Modification
shift_z = 1
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_kauto/../../profiles/schemas/structure.dip:43
Declaration
position_units str
Modified at
settings.dip:16
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_kauto/../../profiles/schemas/structure.dip:10
Declaration
mass float u
Modified at
settings.dip:19
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_kauto/../../profiles/schemas/structure.dip:15
Declaration
pseudo_file str
Modified at
settings.dip:20
Modification
pseudo_file = "Si.pz-vbc.UPF"
PARAMETER GROUP

System

5 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
Supplied by schema
qe_system_celldm_1
Validation condition
{.} > 0 AU_{a_0}

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../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
Supplied by schema
qe_system
Validation condition
{.} > 0 AU_0.5*E_h

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_kauto/../../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

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