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标题: 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 [打印本页]

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Author: herui 时间: 2025-7-16 12:25
标题: 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

(, 下载次数 Times of downloads: 1) 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)

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