11 Sept 2023 — 如上图中所示，想请教“DOSCAR and lm decomposed PROCAR file”中的lm 指的是什么？,计算化学公社.. 如上图中所示，想请教“DOSCAR and lm decomposed PROCAR file”中的lm 指的是什么？,计算化学公社.. LORBIT = 0 | 1 | 2 | 5 | 10 | 11 | 12.

Default: LORBIT = None. Description: Selects a projection method onto local quantum numbers ( l m .... - ISIF = 2 Ions relaxation.

- IBRION= -1 Single Point - NSW = 0 Single Point - LORBIT= 11 Band Structure - RWIGS = Wigner Seitz atomic radius .... ... LORBIT needed to fulfill the desired decompositions. These bands specific values will override any value passed via the parameters , e.g.

LORBIT. Reference: ....