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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.
----------------------------------END------------------------------
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