VASPBERRY 1.6.3 | own MoS2 cluster data, attributed upstream Bi control.
Preview five actual-data figures: bash run.sh (no new VASP calculation).
Full example: bash prepare.sh -> select 1 height relaxation -> cd work/relax -> sbatch run.sh.
After convergence, return to package and bash prepare.sh -> select 2 SOC -> mesh and GPU -> submit generated job.
After SOC: bash center.sh -> bash berry.sh. See website tutorials for inputs, occupancy and gap checks.
SOC input folders contain the same actual relaxed reference structure for inspection; prepare.sh intentionally replaces it with YOUR completed work/relax/CONTCAR.
No licensed PAW data, WAVECAR, binaries or VASP source included. Supply authorized local potentials.
Native FHS plaquette and bare-momentum Kubo point curvature are different estimators/operators. No full PAW/nonlocal velocity claim, no rounded Kubo Chern claim, no converged local curvature claim.
Z2 native routine assumes input TRS and checks reconstructed field self-consistency; retain independent input symmetry/gap checks. Native n-field depends on gauge/log branch.
Bi reference is upstream 2016 data, not new DFT performed here. Reference data: VASPBERRY 1.6.3 official Bi_Z2 example, source commit 1d5d752da08b30aa53712cbdfc4278b6b51f7f21, official WAVECAR SHA a8d81854f2efc561938e478dde1be29a17ccc95d5d37325c122b9d9e82fa0838.
