- The program structure is optimized and the performance is greatly improved, especially for the multinary site-occupancy.
- We have extended the fast mode of v0.5.x to the general cases, so the fast-tag is discarded.
- When the atomic positions order of the doping site does not meet the requirement, the program will readjust the atomic positions order, and the new structure will be saved in SPOSCAR_NEW file.
- We have fixed the bug of degeneracy calculation error in certain situations.