求助AIMD拉伸曲线不连续的问题

huangyh

各位大佬好！最近在用vasp做AIMD拉伸相关工作，图中为1K下的陶瓷晶体拉伸结果，但中间出现了不连续的情况，请各位大佬指点！（附上我的INCAR）
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  =  520        (Cut-off energy for plane wave basis set, in eV)
PREC   =  high     (Precision level)
ALGO = 48
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)
NBLOCK = 10
KBLOCK = 200

Electronic Relaxation
ISMEAR =  0
SIGMA  =  0.05
EDIFF  =  1E-06

Molecular Dynamics
IBRION =  0            (Activate MD)
NSW    =  1000          (Max ionic steps)
EDIFFG = -2E-02        (Ionic convergence, eV/A)
POTIM  =  2            (Timestep in fs)
SMASS  =  0            (MD Algorithm: -3-microcanonical ensemble, 0-canonical ensemble)
TEBEG  =     1     (Start temperature K)
TEEND  =     1     (Final temperature K)
MDALGO =  2          (Andersen Thermostat)
ISIF = 2
ISYM   =  0          (Switch symmetry off)