EVALUATED PARAMETER REFERENCE

scf gth.

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

144 model parameters5 top-level groupsSource 770a0b2d1292Explore 3D graph ↗Browse schemas ↗Try an override ↗

Search paths, values, descriptions

control5
electrons1
- conv_thr
sampling1
- mode
structure132
- atoms[0]4
  - species
  - x
  - y
  - z
- atoms[10]4
  - species
  - x
  - y
  - z
- atoms[11]4
  - species
  - x
  - y
  - z
- atoms[12]4
  - species
  - x
  - y
  - z
- atoms[13]4
  - species
  - x
  - y
  - z
- atoms[14]4
  - species
  - x
  - y
  - z
- atoms[15]4
  - species
  - x
  - y
  - z
- atoms[16]4
  - species
  - x
  - y
  - z
- atoms[17]4
  - species
  - x
  - y
  - z
- atoms[18]4
  - species
  - x
  - y
  - z
- atoms[19]4
  - species
  - x
  - y
  - z
- atoms[1]4
  - species
  - x
  - y
  - z
- atoms[20]4
  - species
  - x
  - y
  - z
- atoms[21]4
  - species
  - x
  - y
  - z
- atoms[22]4
  - species
  - x
  - y
  - z
- atoms[23]4
  - species
  - x
  - y
  - z
- atoms[24]4
  - species
  - x
  - y
  - z
- atoms[25]4
  - species
  - x
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  - z
- atoms[26]4
  - species
  - x
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  - z
- atoms[27]4
  - species
  - x
  - y
  - z
- atoms[2]4
  - species
  - x
  - y
  - z
- atoms[3]4
  - species
  - x
  - y
  - z
- atoms[4]4
  - species
  - x
  - y
  - z
- atoms[5]4
  - species
  - x
  - y
  - z
- atoms[6]4
  - species
  - x
  - y
  - z
- atoms[7]4
  - species
  - x
  - y
  - z
- atoms[8]4
  - species
  - x
  - y
  - z
- atoms[9]4
  - species
  - x
  - y
  - z
- cell_units
- cell vectors[0]3
  - x
  - y
  - z
- cell vectors[1]3
  - x
  - y
  - z
- cell vectors[2]3
  - x
  - y
  - z
- position_units
- species[0]3
- species[1]3
- species[2]3
system5

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

5 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, qe_control_tstress
Supplied by schema: qe_control
Allowed options: scf, nscf, bands, relax, vc-relax

Source history

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

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, qe_control_tprnfor, qe_control_tstress
Supplied by schema: qe_control

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/control.dip:17
Declaration: outdir str
Modified at: settings.dip:8
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, qe_control_tprnfor, qe_control_tstress
Supplied by schema: qe_control

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/control.dip:12
Declaration: pseudo_dir str
Modified at: settings.dip:7
Modification: pseudo_dir = "./pseudo/"

control.tprnfor

tprnfor

EFFECTIVE VALUEtrue

Calculate and print atomic forces.

Try changing this parameter ↗

Type bool

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_control, qe_control_tprnfor, qe_control_tstress
Supplied by schema: qe_control_tprnfor

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/control.dip:29
Declaration: tprnfor bool
Modified at: settings.dip:5
Modification: tprnfor = true

control.tstress

tstress

EFFECTIVE VALUEtrue

Calculate the stress tensor.

Try changing this parameter ↗

Type bool

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_control, qe_control_tprnfor, qe_control_tstress
Supplied by schema: qe_control_tstress

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/control.dip:23
Declaration: tstress bool
Modified at: settings.dip:6
Modification: tstress = true

PARAMETER GROUP

Electrons

1 parameters

electrons.conv_thr

conv thr

EFFECTIVE VALUE1e-8

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
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_gth/../../profiles/schemas/electrons.dip:16
Declaration: conv_thr float AU_0.5*E_h
Modified at: settings.dip:18
Modification: conv_thr = 1e-08 AU_0.5*E_h

PARAMETER GROUP

Sampling

1 parameters

sampling.mode

mode

EFFECTIVE VALUE"gamma"

K_POINTS coordinate and generation mode.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/sampling.dip:26
Declaration: mode str
Modified at: settings.dip:189
Modification: mode = "gamma"

PARAMETER GROUP

Structure

132 parameters

structure.atoms[0].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:35
Modification: species = "H"

structure.atoms[0].x

x

EFFECTIVE VALUE5.189

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:36
Modification: x = 5.1888

structure.atoms[0].y

y

EFFECTIVE VALUE7.277

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:37
Modification: y = 7.2772

structure.atoms[0].z

z

EFFECTIVE VALUE4.604

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:38
Modification: z = 4.6038

structure.atoms[10].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:85
Modification: species = "H"

structure.atoms[10].x

x

EFFECTIVE VALUE2.991

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:86
Modification: x = 2.9908

structure.atoms[10].y

y

EFFECTIVE VALUE5.38

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:87
Modification: y = 5.3803

structure.atoms[10].z

z

EFFECTIVE VALUE0.4727

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:88
Modification: z = 0.4727

structure.atoms[11].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:90
Modification: species = "H"

structure.atoms[11].x

x

EFFECTIVE VALUE2.329

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:91
Modification: x = 2.329

structure.atoms[11].y

y

EFFECTIVE VALUE3.36

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:92
Modification: y = 3.3599

structure.atoms[11].z

z

EFFECTIVE VALUE4.627

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:93
Modification: z = 4.6265

structure.atoms[12].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:95
Modification: species = "C"

structure.atoms[12].x

x

EFFECTIVE VALUE0.3081

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:96
Modification: x = 0.3081

structure.atoms[12].y

y

EFFECTIVE VALUE8.149

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:97
Modification: y = 8.1495

structure.atoms[12].z

z

EFFECTIVE VALUE4.947

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:98
Modification: z = 4.9473

structure.atoms[13].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:100
Modification: species = "C"

structure.atoms[13].x

x

EFFECTIVE VALUE5.012

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:101
Modification: x = 5.0117

structure.atoms[13].y

y

EFFECTIVE VALUE0.5907

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:102
Modification: y = 0.5907

structure.atoms[13].z

z

EFFECTIVE VALUE0.1519

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:103
Modification: z = 0.1519

structure.atoms[14].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:105
Modification: species = "C"

structure.atoms[14].x

x

EFFECTIVE VALUE0.3811

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:106
Modification: x = 0.3811

structure.atoms[14].y

y

EFFECTIVE VALUE4.961

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:107
Modification: y = 4.9608

structure.atoms[14].z

z

EFFECTIVE VALUE2.394

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:108
Modification: z = 2.3945

structure.atoms[15].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:110
Modification: species = "C"

structure.atoms[15].x

x

EFFECTIVE VALUE4.939

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:111
Modification: x = 4.9386

structure.atoms[15].y

y

EFFECTIVE VALUE3.779

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:112
Modification: y = 3.7794

structure.atoms[15].z

z

EFFECTIVE VALUE2.705

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:113
Modification: z = 2.7048

structure.atoms[16].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:115
Modification: species = "C"

structure.atoms[16].x

x

EFFECTIVE VALUE1.323

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:116
Modification: x = 1.3235

structure.atoms[16].y

y

EFFECTIVE VALUE8.447

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:117
Modification: y = 8.4468

structure.atoms[16].z

z

EFFECTIVE VALUE3.871

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:118
Modification: z = 3.8714

structure.atoms[17].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:120
Modification: species = "C"

structure.atoms[17].x

x

EFFECTIVE VALUE3.996

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:121
Modification: x = 3.9963

structure.atoms[17].y

y

EFFECTIVE VALUE0.2935

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:122
Modification: y = 0.2935

structure.atoms[17].z

z

EFFECTIVE VALUE1.228

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:123
Modification: z = 1.2278

structure.atoms[18].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:125
Modification: species = "C"

structure.atoms[18].x

x

EFFECTIVE VALUE1.397

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:126
Modification: x = 1.3965

structure.atoms[18].y

y

EFFECTIVE VALUE4.664

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:127
Modification: y = 4.6636

structure.atoms[18].z

z

EFFECTIVE VALUE1.319

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:128
Modification: z = 1.3185

structure.atoms[19].species

species

EFFECTIVE VALUE"C"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:130
Modification: species = "C"

structure.atoms[19].x

x

EFFECTIVE VALUE3.923

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:131
Modification: x = 3.9232

structure.atoms[19].y

y

EFFECTIVE VALUE4.077

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:132
Modification: y = 4.0767

structure.atoms[19].z

z

EFFECTIVE VALUE3.781

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:133
Modification: z = 3.7807

structure.atoms[1].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:40
Modification: species = "H"

structure.atoms[1].x

x

EFFECTIVE VALUE0.1309

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:41
Modification: x = 0.1309

structure.atoms[1].y

y

EFFECTIVE VALUE1.463

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:42
Modification: y = 1.463

structure.atoms[1].z

z

EFFECTIVE VALUE0.4955

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:43
Modification: z = 0.4955

structure.atoms[20].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:135
Modification: species = "O"

structure.atoms[20].x

x

EFFECTIVE VALUE1.28

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:136
Modification: x = 1.2795

structure.atoms[20].y

y

EFFECTIVE VALUE0.7091

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:137
Modification: y = 0.7091

structure.atoms[20].z

z

EFFECTIVE VALUE3.144

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:138
Modification: z = 3.1444

structure.atoms[21].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:140
Modification: species = "O"

structure.atoms[21].x

x

EFFECTIVE VALUE4.04

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:141
Modification: x = 4.0403

structure.atoms[21].y

y

EFFECTIVE VALUE8.031

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:142
Modification: y = 8.0311

structure.atoms[21].z

z

EFFECTIVE VALUE1.955

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:143
Modification: z = 1.9548

structure.atoms[22].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:145
Modification: species = "O"

structure.atoms[22].x

x

EFFECTIVE VALUE1.353

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:146
Modification: x = 1.3526

structure.atoms[22].y

y

EFFECTIVE VALUE3.661

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:147
Modification: y = 3.661

structure.atoms[22].z

z

EFFECTIVE VALUE0.5916

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:148
Modification: z = 0.5916

structure.atoms[23].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:150
Modification: species = "O"

structure.atoms[23].x

x

EFFECTIVE VALUE3.967

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:151
Modification: x = 3.9672

structure.atoms[23].y

y

EFFECTIVE VALUE5.079

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:152
Modification: y = 5.0792

structure.atoms[23].z

z

EFFECTIVE VALUE4.508

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:153
Modification: z = 4.5077

structure.atoms[24].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:155
Modification: species = "O"

structure.atoms[24].x

x

EFFECTIVE VALUE2.259

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:156
Modification: x = 2.2588

structure.atoms[24].y

y

EFFECTIVE VALUE7.519

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:157
Modification: y = 7.5193

structure.atoms[24].z

z

EFFECTIVE VALUE3.778

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:158
Modification: z = 3.7784

structure.atoms[25].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:160
Modification: species = "O"

structure.atoms[25].x

x

EFFECTIVE VALUE3.061

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:161
Modification: x = 3.0609

structure.atoms[25].y

y

EFFECTIVE VALUE1.221

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:162
Modification: y = 1.2209

structure.atoms[25].z

z

EFFECTIVE VALUE1.321

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:163
Modification: z = 1.3208

structure.atoms[26].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:165
Modification: species = "O"

structure.atoms[26].x

x

EFFECTIVE VALUE2.332

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:166
Modification: x = 2.3319

structure.atoms[26].y

y

EFFECTIVE VALUE5.591

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:167
Modification: y = 5.591

structure.atoms[26].z

z

EFFECTIVE VALUE1.226

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:168
Modification: z = 1.2255

structure.atoms[27].species

species

EFFECTIVE VALUE"O"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:170
Modification: species = "O"

structure.atoms[27].x

x

EFFECTIVE VALUE2.988

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:171
Modification: x = 2.9878

structure.atoms[27].y

y

EFFECTIVE VALUE3.149

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:172
Modification: y = 3.1492

structure.atoms[27].z

z

EFFECTIVE VALUE3.874

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:173
Modification: z = 3.8737

structure.atoms[2].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:45
Modification: species = "H"

structure.atoms[2].x

x

EFFECTIVE VALUE5.262

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:46
Modification: x = 5.2619

structure.atoms[2].y

y

EFFECTIVE VALUE5.833

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:47
Modification: y = 5.8332

structure.atoms[2].z

z

EFFECTIVE VALUE2.051

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:48
Modification: z = 2.0509

structure.atoms[3].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:50
Modification: species = "H"

structure.atoms[3].x

x

EFFECTIVE VALUE0.0578

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:51
Modification: x = 0.0578

structure.atoms[3].y

y

EFFECTIVE VALUE2.907

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:52
Modification: y = 2.9071

structure.atoms[3].z

z

EFFECTIVE VALUE3.048

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:53
Modification: z = 3.0483

structure.atoms[4].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:55
Modification: species = "H"

structure.atoms[4].x

x

EFFECTIVE VALUE0.9992

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:56
Modification: x = 0.9992

structure.atoms[4].y

y

EFFECTIVE VALUE7.802

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:57
Modification: y = 7.8018

structure.atoms[4].z

z

EFFECTIVE VALUE0.7289

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:58
Modification: z = 0.7289

structure.atoms[5].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:60
Modification: species = "H"

structure.atoms[5].x

x

EFFECTIVE VALUE4.321

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:61
Modification: x = 4.3206

structure.atoms[5].y

y

EFFECTIVE VALUE0.9385

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:62
Modification: y = 0.9385

structure.atoms[5].z

z

EFFECTIVE VALUE4.37

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:63
Modification: z = 4.3703

structure.atoms[6].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:65
Modification: species = "H"

structure.atoms[6].x

x

EFFECTIVE VALUE0.9261

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:66
Modification: x = 0.9261

structure.atoms[6].y

y

EFFECTIVE VALUE5.309

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:67
Modification: y = 5.3086

structure.atoms[6].z

z

EFFECTIVE VALUE3.282

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:68
Modification: z = 3.2818

structure.atoms[7].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:70
Modification: species = "H"

structure.atoms[7].x

x

EFFECTIVE VALUE4.394

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:71
Modification: x = 4.3936

structure.atoms[7].y

y

EFFECTIVE VALUE3.432

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:72
Modification: y = 3.4317

structure.atoms[7].z

z

EFFECTIVE VALUE1.817

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:73
Modification: z = 1.8175

structure.atoms[8].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:75
Modification: species = "H"

structure.atoms[8].x

x

EFFECTIVE VALUE2.918

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:76
Modification: x = 2.9177

structure.atoms[8].y

y

EFFECTIVE VALUE7.73

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:77
Modification: y = 7.73

structure.atoms[8].z

z

EFFECTIVE VALUE3.026

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:78
Modification: z = 3.0256

structure.atoms[9].species

species

EFFECTIVE VALUE"H"

Label of a declared atomic species.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:23
Declaration: species str
Modified at: settings.dip:80
Modification: species = "H"

structure.atoms[9].x

x

EFFECTIVE VALUE2.402

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:27
Declaration: x float
Modified at: settings.dip:81
Modification: x = 2.402

structure.atoms[9].y

y

EFFECTIVE VALUE1.01

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:31
Declaration: y float
Modified at: settings.dip:82
Modification: y = 1.0102

structure.atoms[9].z

z

EFFECTIVE VALUE2.074

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_structure_cell, qe_atom
Supplied by schema: qe_atom

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:35
Declaration: z float
Modified at: settings.dip:83
Modification: z = 2.0737

structure.cell_units

cell units

EFFECTIVE VALUE"angstrom"

Unit mode for CELL_PARAMETERS.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:65
Declaration: cell_units str
Modified at: settings.dip:174
Modification: cell_units = "angstrom"

structure.cell_vectors[0].x

x

EFFECTIVE VALUE5.466

First Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:54
Declaration: x float
Modified at: settings.dip:176
Modification: x = 5.4658881

structure.cell_vectors[0].y

y

EFFECTIVE VALUE0

Second Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:57
Declaration: y float
Modified at: settings.dip:177
Modification: y = 0.0

structure.cell_vectors[0].z

z

EFFECTIVE VALUE-6.464e-3

Third Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:60
Declaration: z float
Modified at: settings.dip:178
Modification: z = -0.0064642

structure.cell_vectors[1].x

x

EFFECTIVE VALUE0

First Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:54
Declaration: x float
Modified at: settings.dip:180
Modification: x = 0.0

structure.cell_vectors[1].y

y

EFFECTIVE VALUE8.74

Second Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:57
Declaration: y float
Modified at: settings.dip:181
Modification: y = 8.7402311

structure.cell_vectors[1].z

z

EFFECTIVE VALUE0

Third Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:60
Declaration: z float
Modified at: settings.dip:182
Modification: z = 0.0

structure.cell_vectors[2].x

x

EFFECTIVE VALUE-0.1461

First Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:54
Declaration: x float
Modified at: settings.dip:184
Modification: x = -0.1461485

structure.cell_vectors[2].y

y

EFFECTIVE VALUE0

Second Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:57
Declaration: y float
Modified at: settings.dip:185
Modification: y = 0.0

structure.cell_vectors[2].z

z

EFFECTIVE VALUE5.106

Third Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_structure, qe_structure_cell, qe_cell_vector
Supplied by schema: qe_cell_vector

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:60
Declaration: z float
Modified at: settings.dip:186
Modification: z = 5.1056962

structure.position_units

position units

EFFECTIVE VALUE"angstrom"

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, qe_structure_cell
Supplied by schema: qe_structure
Allowed options: alat, bohr, angstrom, crystal

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:43
Declaration: position_units str
Modified at: settings.dip:21
Modification: position_units = "angstrom"

structure.species[0].mass

mass

EFFECTIVE VALUE12.01

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_structure_cell, qe_species
Supplied by schema: qe_species
Validation condition: {.} > 0 u

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:10
Declaration: mass float u
Modified at: settings.dip:24
Modification: mass = 12.011 u

structure.species[0].pseudo_file

pseudo file

EFFECTIVE VALUE"C-q4.gth"

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_structure_cell, qe_species
Supplied by schema: qe_species

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:15
Declaration: pseudo_file str
Modified at: settings.dip:25
Modification: pseudo_file = "C-q4.gth"

structure.species[0].symbol

symbol

EFFECTIVE VALUE"C"

Species label used by atom records.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:6
Declaration: symbol str
Modified at: settings.dip:23
Modification: symbol = "C"

structure.species[1].mass

mass

EFFECTIVE VALUE16

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_structure_cell, qe_species
Supplied by schema: qe_species
Validation condition: {.} > 0 u

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:10
Declaration: mass float u
Modified at: settings.dip:28
Modification: mass = 15.999 u

structure.species[1].pseudo_file

pseudo file

EFFECTIVE VALUE"O-q6.gth"

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_structure_cell, qe_species
Supplied by schema: qe_species

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:15
Declaration: pseudo_file str
Modified at: settings.dip:29
Modification: pseudo_file = "O-q6.gth"

structure.species[1].symbol

symbol

EFFECTIVE VALUE"O"

Species label used by atom records.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:6
Declaration: symbol str
Modified at: settings.dip:27
Modification: symbol = "O"

structure.species[2].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_structure_cell, qe_species
Supplied by schema: qe_species
Validation condition: {.} > 0 u

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:10
Declaration: mass float u
Modified at: settings.dip:32
Modification: mass = 1.008 u

structure.species[2].pseudo_file

pseudo file

EFFECTIVE VALUE"H-q1.gth"

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_structure_cell, qe_species
Supplied by schema: qe_species

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:15
Declaration: pseudo_file str
Modified at: settings.dip:33
Modification: pseudo_file = "H-q1.gth"

structure.species[2].symbol

symbol

EFFECTIVE VALUE"H"

Species label used by atom records.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

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

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/structure.dip:6
Declaration: symbol str
Modified at: settings.dip:31
Modification: symbol = "H"

PARAMETER GROUP

System

5 parameters

system.ecutwfc

ecutwfc

EFFECTIVE VALUE40

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_vdw_corr
Supplied by schema: qe_system
Validation condition: {.} > 0 AU_0.5*E_h

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/system.dip:23
Declaration: ecutwfc float AU_0.5*E_h
Modified at: settings.dip:14
Modification: ecutwfc = 40.0 AU_0.5*E_h

system.ibrav

ibrav

EFFECTIVE VALUE0

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_vdw_corr
Supplied by schema: qe_system

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/system.dip:6
Declaration: ibrav int
Modified at: settings.dip:11
Modification: ibrav = 0

system.nat

nat

EFFECTIVE VALUE28

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_vdw_corr
Supplied by schema: qe_system
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/system.dip:11
Declaration: nat int
Modified at: settings.dip:12
Modification: nat = 28

system.ntyp

ntyp

EFFECTIVE VALUE3

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_vdw_corr
Supplied by schema: qe_system
Validation condition: {.} > 0

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/system.dip:17
Declaration: ntyp int
Modified at: settings.dip:13
Modification: ntyp = 3

system.vdw_corr

vdw corr

EFFECTIVE VALUE"dft-d2"

Dispersion correction.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: qe:param
Applied schemas: qe_system, qe_system_vdw_corr
Supplied by schema: qe_system_vdw_corr

Source history

Declared at: projects/quantum-espresso/dipl/examples/scf_gth/../../profiles/schemas/system.dip:56
Declaration: vdw_corr str
Modified at: settings.dip:15
Modification: vdw_corr = "dft-d2"

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