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标题: 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？ [打印本页]

作者
Author: wmg166 时间: 2021-12-3 08:56
标题: 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？
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

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