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标题: vasp计算dos时电子步收敛很慢是什么原因？ [打印本页]

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Author: zss2022 时间: 2023-4-1 14:17
标题: vasp计算dos时电子步收敛很慢是什么原因？
本帖最后由 zss2022 于 2023-4-1 14:20 编辑

16个原子的磁性体系GGA+U计算，第一次不设置能量范围时，计算DOS正常收敛；第二次设置能量范围（-1，1），共1000个点，OSZICAR里的电子步收敛特别慢，64个电子步才收敛到0.01. 搞不懂是什么原因。下面贴出INCAR文件。KPOINTS取的（16，16，16）。
---------------------------INCAR---------------------------------
Global Parameters
ISTART = 1
ICHARG = 11       (Default: 2 if ISTART = 1;else: 0)
LREAL  = .FALSE.    (Projection operators: automatic)
ENCUT  =  700       (Cut-off energy for plane wave basis set, in eV)
PREC =  Accurate    (Precision level)
ADDGRID = .TRUE.       (Increase grid; helps GGA convergence)
GGA_COMPAT = .FALSE.
ALGO = Very
# SYMPERC = 1E-08
LWAVE = .FALSE.
LCHARG = .FALSE.
NEDOS = 1000
EMIN = -1
EMAX = 1
ISYM = 0
NPAR = 8

Electronic Relaxation
ISMEAR =  -5          (Gaussian smearing; metals:1)
SIGMA = 0.2
NELM =  90          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-08       (SCF energy convergence; in eV)

Magnetism+SOC
ISPIN  =  2          (Non-Spin polarised DFT)
MAGMOM = 4 -4 -4 4 12*0
LORBIT = 11

GGA+U
LDAU       = .TRUE.
LDAUTYPE    = 2
LDAUL       = 2 -1 -1
LDAUU       = 4.0 0.0 0.0
LDAUJ       = 0.0 0.0 0.0
LMAXMIX    = 4
LASPH       = .TRUE.

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