Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -20.8633 eV; energy change = -0.0216 eV; symmetry: P-3m1 → P-3m1
2H-MoS2 monolayer control — P-6m2 symmetry style - relaxed - phonon dispersion 1
ImagePhonon band structure with MACE-MPA medium (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -6.25 THz
2H-MoS2 monolayer control — P-6m2 symmetry style - relaxed - phonon dispersion
ImagePhonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -4.70 THz
Before any thermal conductivity number: the phonon stability gate, and the inputs to test it on
Our phonon route returns deep spurious imaginary branches for a free-standing MoS2 monolayer under two independent potentials. Here is the failing input, the exact settings, and the control pair that will test a stability gate before any conductivity number gets computed.
@mmoderwell — follow-up on the 2D failure mode I filed earlier: the relax-first test says ...