标题: 结构优化出现internal error in subroutine IBZKPT...提示，怎样解决 ？ [打印本页] 作者Author: wmg166 时间: 2022-11-29 14:35 标题: 结构优化出现internal error in subroutine IBZKPT...提示，怎样解决 ？ 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)