计算二氧化碳气体的第一性原理分子动力学使用nvt系综298K，可是温度震荡不稳定

herui

INCAR参数文件设置SYSTEM = aimd
ISTART = 0             # (Read existing wavefunction; if there)
ICHARG = 2
LREAL  = Auto          # (Projection operators: automatic)

ENCUT = 550            #  (Cut-off energy for plane wave basis set, in eV)
PREC = Normal          #  Accurate        #  (Precision level)
#SYMPREC = 1.0E-6

ISYM = -1

LWAVE = .F.            #  (Write WAVECAR or not)
LCHARG = .F.           #  (Write CHGCAR or not)

AMIN = 0.01

ISMEAR = 0            #  (Gaussian smearing; metals:1)
SIGMA  =  0.1         #  (Smearing value in eV; metals:0.2)
NELM = 500             #  (Max electronic SCF steps)
NELMIN =  4           #  (Min electronic SCF steps)
EDIFF = 1.0E-5        # (SCF energy convergence; in eV)

IVDW = 11  #gas

############################Ionic Relaxation########################################


IBRION =  0           # (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
POTIM = 0.2            # (分子动力学步长，一般为1 fs)
NSW = 5000            # (设置动力学步数)

TEBEG = 298           # (设置初始温度)
TEEND = 298         # (设置结束温度)

MDALGO = 2            # (1 for Andersen, 2 for Nose-Hoover, 3 for Langevin, et al.)
ANDERSEN_PROB = 1.0
SMASS  = 0.04      # 主热浴质量


ISIF   =  2           # (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -0.02        # (Ionic convergence; eV/AA)