README.txt files are in each of the folders detailing the contents and calculations contained within. Here is a brief overview of each of the main directory folders:
1."DFT_PDOS": contains the standard DFT calculations completed to get an initial look at PDOS
2."DFTU_PDOS": contains the DFT+U calculations completed to get the final updated PDOS
3."DFTU_atomic_UTM_ULight_UAll": contains the atomic projector based DFT+U calculations where U was applied to transition metals (U-TM) or transition metals and light elements (U-All) for transition metal containing materials, and U was applied to light elements (U-Light) for p-block (group III-IV) containing materials
4."DFTU_orthoatomic_UTM_ULight_UAll": contains the ortho-atomic projector based DFT+U calculations where U was applied to transition metals (U-TM) or transition metals and light elements (U-All) for transition metal containing materials, and U was applied to light elements (U-Light) for p-block (group III-IV) containing materials
5."pblock_atomic_UAll": contains the atomic based calculations where U was applied to the light and p-block elements (U-All) of the p-block containing materials
6."pblock_orthoatomic_UAll": contains the orthoatomic based calculations where U was applied to the light and p-block elements (U-All) of the p-block containing materials
7."DFTU_cycle_conv_test": contains the cycle convergence testing calculations used to determine the number cycles needed to reach a converged U value
8."DFTU_q_conv_test": contains the q-points convergence testing calculations used to determine the Nk/Nq ration needed to reach a converged U value
9."HSE": contains the HSE06 calculations completed on TiO2 and NbNO to provide a computational cost comparison to DFT+U calculations