VASP高熵氧化物结构优化，电子步震荡

ESE

我结构优化的是（Y Gd Dy Ho Er)2Zr2O7体系，110原子的，结构优化的时候一致震荡，一个多小时了，第一个离子步都还没结束

INCAR
Global Parameters
  ISTART = 0            (Read existing wavefunction; if there)
  ISPIN  = 2           (Spin polarised DFT)
  MAGMOM =70*0 4*0 20*0 4*7 4*5 4*4 4*3
  ICHARG =  2         (Non-self-consistent: GGA/LDA band structures)
  LREAL  =  Auto       (Projection operators: automatic)
  ENCUT  =  520        (Cut-off energy for plane wave basis set, in eV)
  PREC   =  Normal       (Precision level)
  LWAVE  = .TRUE.        (Write WAVECAR or not)
  LCHARG = .TRUE.        (Write CHGCAR or not)
  ADDGRID= .TRUE.        (Increase grid; helps GGA convergence)
  # LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
  # LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
  # NELECT =             (No. of electrons: charged cells; be careful)
  # LPLANE = .TRUE.      (Real space distribution; supercells)
  NPAR   = 7           (Max is no. nodes; don't set for hybrids)

  # DFT+U 核心参数
  LMAXMIX  = 6
  LDAU      = .TRUE.
  LDAUTYPE  = 2
  LDAUL     = -1  -1  -1   3    3    3    3
  LDAUU     = 0.0 0.0 0.0 6.0  6.0  6.0  6.0
  LDAUJ     = 0.0 0.0 0.0 0.0  0.0  0.0  0.0

# Charge Density Mixing - conservative for f-electron systems
AMIX   = 0.2
BMIX   = 0.0001
AMIN   = 0.1
AMIX_MAG  = 0.4
BMIX_MAG  = 0.0001

Electronic Relaxation
  ISMEAR =  0            (Gaussian smearing; metals:1)
  SIGMA  = 0.05         (Smearing value in eV; metals:0.2)
  NELM   =  200           (Max electronic SCF steps)
  NELMIN =  6            (Min electronic SCF steps)
  EDIFF  = 1E-02        (SCF energy convergence; in eV)
  GGA  =  PE           (PBEsol exchange-correlation)

Ionic Relaxation
  NSW    =  20          (Max ionic steps)
  IBRION =  2            (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
  ISIF   =  3            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
  POTIM  =  0.5
  ISYM =  0            (Symmetry: 0=none; 2=GGA; 3=hybrids)