While most of the plots are successfully generated, it is important to note that some plots encountered index errors during the plotting process. However, these errors are absent in the displayed plots, ensuring the accuracy of the presented Fermi surface information. Furthermore, density of states (DOS) and partial density of states (PDOS) plots in the NSOC case have been completed and will be shared subsequently, providing a comprehensive analysis of the electronic structure of the TMDC systems (Figure ) and band Furthermore, for the SOC case, both PBESol and SCAN functionals proved to be reliable choices for accurate calculations in the 1T phase of the TMDC systems. Regarding the 2H phase, the PBE functional yielded satisfactory results for most systems. These findings provide valuable insights into the selection of appropriate XC functionals for accurate calculations in TMDC systems, aiding in the understanding of their properties and potential applications. By utilizing the preferred functionals identified in this study, researchers can enhance the reliability and predictive power of their investigations in the field of TMDC materials.