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Our DFT calculations used the projector augmented wave (PAW) method encoded in the Vienna ab initio simulation package (VASP) (4042). The PAW method was used to describe the wave functions near the core, and the generalized gradient approximation within the Perdew-Burke-Ernzerhof parameterization was used as the electron exchange-correlation functional (43). For band structure calculations, the cutoff energy of 500 eV was taken for expanding the wave functions into plane-wave basis. In the calculation, the Brillouin zone was sampled in the k space within the Monkhorst-Pack scheme (44). The spin-orbit coupling was taken into account by the second variation method. In the calculations of 1T-TaSe2, the numbers of these k points were 14 × 14 × 8 and 3 × 3 × 5 for 1 × 1 unit cell and Embedded Image supercell, respectively. For the CDW phase (Embedded Image cell), we adopted the experimental structural parameters in (45).

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