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标题: 求助AIMD拉伸曲线不连续的问题 [打印本页]

作者
Author: huangyh 时间: 2024-12-31 19:32
标题: 求助AIMD拉伸曲线不连续的问题
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)

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