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EVALUATED PARAMETER REFERENCE

scf paro gamma.

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

61 model parameters5 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

4 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, qe_control_tprnfor
Supplied by schema
qe_control
Allowed options
scf, nscf, bands, relax, vc-relax

Source history

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

Electrons

2 parameters
electrons.conv_thr

conv thr

EFFECTIVE VALUE1e-15

Self-consistency convergence energy threshold, in QE's native Ry convention.

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_electrons_conv_thr, qe_electrons_diagonalization
Supplied by schema
qe_electrons_conv_thr
Validation condition
{.} > 0 AU_0.5*E_h

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/electrons.dip:16
Declaration
conv_thr float AU_0.5*E_h
Modified at
settings.dip:20
Modification
conv_thr = 1e-15 AU_0.5*E_h
electrons.diagonalization

diagonalization

EFFECTIVE VALUE"paro"

Diagonalization algorithm.

Try changing this parameter ↗
Type str
Schema & provenance

Model metadata

Tags
qe:param
Applied schemas
qe_electrons_conv_thr, qe_electrons_diagonalization
Supplied by schema
qe_electrons_diagonalization

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/electrons.dip:10
Declaration
diagonalization str
Modified at
settings.dip:19
Modification
diagonalization = "paro"
PARAMETER GROUP

Sampling

1 parameters
PARAMETER GROUP

Structure

47 parameters
structure.position_units

position units

EFFECTIVE VALUE"bohr"

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_paro_gamma/../../profiles/schemas/structure.dip:43
Declaration
position_units str
Modified at
settings.dip:23
Modification
position_units = "bohr"
structure.species[0].mass

mass

EFFECTIVE VALUE1.008

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_paro_gamma/../../profiles/schemas/structure.dip:10
Declaration
mass float u
Modified at
settings.dip:26
Modification
mass = 1.007825035 u
structure.species[0].pseudo_file

pseudo file

EFFECTIVE VALUE"H.pbe-hgh.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_paro_gamma/../../profiles/schemas/structure.dip:15
Declaration
pseudo_file str
Modified at
settings.dip:27
Modification
pseudo_file = "H.pbe-hgh.UPF"
structure.species[1].mass

mass

EFFECTIVE VALUE12

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_paro_gamma/../../profiles/schemas/structure.dip:10
Declaration
mass float u
Modified at
settings.dip:30
Modification
mass = 12.0 u
structure.species[1].pseudo_file

pseudo file

EFFECTIVE VALUE"C.pbe-hgh.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_paro_gamma/../../profiles/schemas/structure.dip:15
Declaration
pseudo_file str
Modified at
settings.dip:31
Modification
pseudo_file = "C.pbe-hgh.UPF"
PARAMETER GROUP

System

7 parameters
system.celldm_1

celldm 1

EFFECTIVE VALUE8

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_input_dft, 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_paro_gamma/../../profiles/schemas/system.dip:30
Declaration
celldm_1 float AU_{a_0}
Modified at
settings.dip:11
Modification
celldm_1 = 8.0 AU_{a_0}
system.ecutwfc

ecutwfc

EFFECTIVE VALUE60

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_input_dft, 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_paro_gamma/../../profiles/schemas/system.dip:23
Declaration
ecutwfc float AU_0.5*E_h
Modified at
settings.dip:15
Modification
ecutwfc = 60.0 AU_0.5*E_h
system.ibrav

ibrav

EFFECTIVE VALUE1

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_input_dft, qe_system_nbnd
Supplied by schema
qe_system

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/system.dip:6
Declaration
ibrav int
Modified at
settings.dip:10
Modification
ibrav = 1
system.input_dft

input dft

EFFECTIVE VALUE"pbe"

Exchange-correlation functional selection.

Try changing this parameter ↗
Type str
Schema & provenance

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/system.dip:50
Declaration
input_dft str
Modified at
settings.dip:16
Modification
input_dft = "pbe"
system.nat

nat

EFFECTIVE VALUE10

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_input_dft, qe_system_nbnd
Supplied by schema
qe_system
Validation condition
{.} > 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/system.dip:11
Declaration
nat int
Modified at
settings.dip:12
Modification
nat = 10
system.nbnd

nbnd

EFFECTIVE VALUE11

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_input_dft, qe_system_nbnd
Supplied by schema
qe_system_nbnd
Validation condition
{.} > 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/system.dip:37
Declaration
nbnd int
Modified at
settings.dip:14
Modification
nbnd = 11
system.ntyp

ntyp

EFFECTIVE VALUE2

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_input_dft, qe_system_nbnd
Supplied by schema
qe_system
Validation condition
{.} > 0

Source history

Declared at
projects/quantum-espresso/dipl/examples/scf_paro_gamma/../../profiles/schemas/system.dip:17
Declaration
ntyp int
Modified at
settings.dip:13
Modification
ntyp = 2

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