结构优化出现internal error in subroutine IBZKPT...提示，怎样解决 ？

wmg166

请教大神，对异质结进行结构优化，出现这样的提示，怎样解决：
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      32
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)





INCAR   如下所示 ：   

Global Parameters
ISTART =  1            (Read existing wavefunction; if there)
ISPIN  =  1            (Non-Spin polarised DFT)
# ICHARG =  11         (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.       (Projection operators: automatic)
ENCUT  =  450        (Cut-off energy for plane wave basis set, in eV)
PREC   =  Normal       (Precision level)
LWAVE  = .TRUE.        (Write WAVECAR or not)
LCHARG = .FALSE.       (Write CHGCAR or not)
ADDGRID=.FALSE.       (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 =  1            (Gaussian smearing; metals:1)
SIGMA  =  0.05         (Smearing value in eV; metals:0.2)
NELM   =  90           (Max electronic SCF steps)
NELMIN =  6            (Min electronic SCF steps)
EDIFF  =  1E-05        (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 = -2E-02        (Ionic convergence; eV/AA)
# ISYM =  2            (Symmetry: 0=none; 2=GGA; 3=hybrids)



KPOINTS   如下：


K-Spacing Value to Generate K-Mesh: 0.030
0
Gamma
   6  14   1
0.0  0.0  0.0

ComputationPawn

好像是K点和POSCAR中晶胞参数设置的不匹配导致的，你可以查看一下输入文件