一、电子迭代算法 ALGO =Normal selects IALGO =38 (blocked Davidson iteration scheme). ALGO =VeryFast selects IALGO =48 (RMM-DIIS). ALGO =Fast selects a faily robust mixture of the Davidson and RMM-DIIS algorithms. In this case, Davidson ( IALGO =38) is used for the initial phase, and then VASP switches to RMM-DIIS ( IALGO =48). Subsequencly, for each ionic update, one IALGO =38 sweep is performed for each ionic step (except the first one). 二、 LELF = .TRUE. | .FALSE. Default: LELF = .FALSE. Description: LELF determines whether to create an ELFCAR file or not. This file contains the so-called ELF (electron localization function) If LELF is set, NPAR =1 has to be set explicitely in the INCAR file in addition 三、静电势 计算静电势只需加上 LVHAR = .TRUE. LVHAR = Default: LVHAR = .FALSE. Description: This tag determines whether the total local potential (saved in the file LOCPOT ) contains the entire local potential (ionic + Hartree + exchange correlation) or the electrostatic contributions only (ionic + Hartree). This tag is available in VASP.5.2.12 and newer version. Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential. 四、偶极修正 对于slab需要加上偶极修正，尤其氧化物这种极性强的材料。 LDIPOL = .TRUE. IDIPOL = 3
标签: INCAR
