哪位做过能带反折叠 ？ 我计算一个体系，怎样改进 INCAR，怎样才能收敛？

wmg166

我的事硅酸盐，里面有Zr ，掺杂了一个Ce。 INCAR  ；Global ParametersISTART =  1            (Read existing wavefunction; if there)
# ISPIN =  2           (Spin polarised DFT)
# ICHARG =  11         (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.       (Projection operators: automatic)
ENCUT  =  400        (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   = 4           (Max is no. nodes; don't set for hybrids)
# NWRITE = 2           (Medium-level output)
# KPAR   = 2           (Divides k-grid into separate groups)
# NGX    = 500         (FFT grid mesh density for nice charge/potential plots)
# NGY    = 500         (FFT grid mesh density for nice charge/potential plots)
# NGZ    = 500         (FFT grid mesh density for nice charge/potential plots)

Electronic Relaxation
ISMEAR =  0            (Gaussian smearing; metals:1)
SIGMA  =  0.2         (Smearing value in eV; metals:0.2)
NELM   =  60           (Max electronic SCF steps)
NELMIN =  6            (Min electronic SCF steps)
EDIFF  =  1E-04        (SCF energy convergence; in eV)
# GGA  =  PS           (PBEsol exchange-correlation)

Ionic Relaxation
NSW    =  100          (Max ionic steps)
IBRION =  2            (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF   =  2            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -1E-01        (Ionic convergence; eV/AA)
# ISYM =  2            (Symmetry: 0=none; 2=GGA; 3=hybrids)  

LDAU=T
LDAUTYPE = 2
LDAUL = -1 -1 -1 -1 3
LDAUU = 0 0 0 0 5.5
LDAUJ = 0 0 0 0 0.5
LMAXMIN = 6

log 出现这样的提示： DAV:  60    -0.125082406383E+04   -0.70224E-01   -0.81318E-02  9120   0.924E-02
  62 F= -.12508241E+04 E0= -.12501758E+04  d E =0.116825E+02
curvature: ****** expect dE=-0.424E+33 dE for cont linesearch -0.181E+32
ZBRENT: fatal error in bracketing
     please rerun with smaller EDIFF, or copy CONTCAR
     to POSCAR and continue


OSIZCAR 末尾：  DAV:  60    -0.125082406383E+04   -0.70224E-01   -0.81318E-02  9120   0.924E-02
  62 F= -.12508241E+04 E0= -.12501758E+04  d E =0.116825E+02