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Feature: substrate-induced band gap of graphene on h-BN (Giovannetti 2007) — SOF-8064 - #381

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VsevolodX merged 19 commits into

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feature/SOF-8064

Oct 9, 2026

Commits on Oct 3, 2026
- SOF-8064: name the seven Gr/h-BN interfaces and re-set the cell to the 120° hexagonal setting
  
  VsevolodX
  and
  claude
  committed
  2400cba
- SOF-8064: shorter comment on the interface names
  
  VsevolodX
  and
  claude
  committed
  719f573
- SOF-8064: simulation notebook — stacking energy and gap at K for the seven Gr/h-BN interfaces
  
  VsevolodX
  and
  claude
  committed
  bad76e1
- SOF-8064: comparison cell — x-axis label and the pseudopotential offset line
  
  VsevolodX
  and
  claude
  committed
  aed9235
- SOF-8064: review — GBRV 40/200 Ry, full names, path steps in the reuse tag, constants where used
  
  VsevolodX
  and
  claude
  committed
  4f3f498
- SOF-8064: two labels — direct gap along the path
  
  VsevolodX
  and
  claude
  committed
  42016fe
Commits on Oct 5, 2026
- SOF-8064: gap tolerance relative — 15 % of the paper's value
  
  VsevolodX
  and
  claude
  committed
  15e3381
Commits on Oct 6, 2026
- SOF-8064: comparison cell reports, it does not grade — the SnO shape
  
  VsevolodX
  and
  claude
  committed
  a0e1e48
- SOF-8064: queue D, one core — a four-atom cell needs seconds of QE
  
  VsevolodX
  and
  claude
  committed
  0558cfc
Commits on Oct 8, 2026
Commits on Oct 9, 2026
- Merge remote-tracking branch 'origin/main' into feature/SOF-8064
  VsevolodX
  committed
  3b3617e
- notebooks: drop run timings from the graphene SIMULATION notebook's tier comment
  
  VsevolodX
  and
  claude
  committed
  370adf7

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Feature: substrate-induced band gap of graphene on h-BN (Giovannetti 2007) — SOF-8064 - #381

Feature: substrate-induced band gap of graphene on h-BN (Giovannetti 2007) — SOF-8064#381
VsevolodX merged 19 commits into
mainfrom
feature/SOF-8064

Commits on Oct 3, 2026

SOF-8064: name the seven Gr/h-BN interfaces and re-set the cell to the 120° hexagonal setting

SOF-8064: shorter comment on the interface names

SOF-8064: simulation notebook — stacking energy and gap at K for the seven Gr/h-BN interfaces

SOF-8064: comparison cell — x-axis label and the pseudopotential offset line

SOF-8064: review — GBRV 40/200 Ry, full names, path steps in the reuse tag, constants where used

SOF-8064: two labels — direct gap along the path

Commits on Oct 5, 2026

SOF-8064: gap tolerance relative — 15 % of the paper's value

Commits on Oct 6, 2026

SOF-8064: comparison cell reports, it does not grade — the SnO shape

SOF-8064: queue D, one core — a four-atom cell needs seconds of QE

Commits on Oct 8, 2026

SOF-8064: structure notebook — Giovannetti's cell: graphene on 4-layer AA' h-BN at a = 2.445 Å, three registries, distance list

SOF-8064: three default distances around the (c) minimum

SOF-8064: simulation notebook — the paper's stackings × distances, tetrahedron occupations, dipole correction

SOF-8064: simulation notebook — E(d), gap(d), bands and DOS at the equilibrium distance, as Giovannetti 2007

SOF-8064: effective mass from the gapped-cone relation; 100 steps per path leg

SOF-8064: tetrahedra on the scf and nscf units only — pw_bands keeps the template's smearing

SOF-8064: review round 2 — eamp 0 (no external field), paper-style Figs. 2/4, ħv from both sides, interpolated gap at d_eq, no grading line

SOF-8064: one note on the stacking and distance lists — what the paper computes, what the defaults run, how to run more

Commits on Oct 9, 2026

Merge remote-tracking branch 'origin/main' into feature/SOF-8064

notebooks: drop run timings from the graphene SIMULATION notebook's tier comment