标题: 求助VASP计算COF吸附PF6结构优化不收敛 [打印本页] 作者Author: 742117123 时间: 2025-11-23 21:43 标题: 求助VASP计算COF吸附PF6结构优化不收敛 COF结构只含有CHN元素，晶胞含有400+原子，在COF结构吸附PF6结构的时候，力结构优化不收敛。我在结构优化纯COF的时候，结构优化收敛了，然后再纯COF的基础上吸附PF6结构的时候，结构优化就不收敛了，附上优化的INCAR，请教一下大佬
Global Parameters
ISTART = 1 (Read existing wavefunction, if there)
ISPIN = 1 (Non-Spin polarised DFT)
ICHARG = 1 (Non-self-consistent: GGA/LDA band structures
LREAL = Auto
ENCUT = 520 (Cut-off energy for plane wave basis set, in eV)
PREC = Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE = TRUE (Write WAVECAR or not)
LCHARG = TRUE (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
LASPH = .TRUE. (Give more accurate total energies and band structure calculations)
ALGO = N
LPLANE = .TRUE. (Real space distribution, supercells)#减少内存需求
KPAR = 4 (Divides k-grid into separate groups)
NCORE = 16
Electronic Relaxation
ISMEAR = 0 (Gaussian smearing, metals:1)
SIGMA = 0.05 (Smearing value in eV, metals:0.2)
NELM = 200 (Max electronic SCF steps)
NELMIN = 6 (Min electronic SCF steps)
EDIFF = 1E-05 (SCF energy convergence, in eV)
Ionic Relaxation
NSW = 50 (Max ionic steps)
IBRION = 2 (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 2 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02 (Ionic convergence, eV/AA)
IVDW = 11
POTIM = 0.2 # 默认值为0.5，减小至0.2-0.3可提高稳定性
AMIN = 0.01 # 最小混合步长保持0.001，限制电荷变化下限
LSCALAPACK = .FALSE.
经常结构优化的结果是
1 F= -.26626895E+04 E0= -.26626533E+04 d E =-.266269E+04
2 F= -.26626996E+04 E0= -.26626637E+04 d E =-.101213E-01
3 F= -.26627028E+04 E0= -.26626670E+04 d E =-.132948E-01
4 F= -.26627098E+04 E0= -.26626740E+04 d E =-.700055E-02
5 F= -.26627161E+04 E0= -.26626803E+04 d E =-.132802E-01
6 F= -.26627201E+04 E0= -.26626843E+04 d E =-.404262E-02
7 F= -.26627278E+04 E0= -.26626919E+04 d E =-.117087E-01
8 F= -.26627256E+04 E0= -.26626896E+04 d E =-.955594E-02
9 F= -.26627297E+04 E0= -.26626937E+04 d E =-.135952E-01
10 F= -.26627364E+04 E0= -.26627006E+04 d E =-.671604E-02
11 F= -.26627409E+04 E0= -.26627053E+04 d E =-.112725E-01
12 F= -.26627389E+04 E0= -.26627036E+04 d E =-.922348E-02
13 F= -.26627419E+04 E0= -.26627064E+04 d E =-.122717E-01
14 F= -.26627487E+04 E0= -.26627132E+04 d E =-.674706E-02
15 F= -.26627582E+04 E0= -.26627227E+04 d E =-.162727E-01
16 F= -.26627573E+04 E0= -.26627217E+04 d E =-.153222E-01
17 F= -.26627611E+04 E0= -.26627256E+04 d E =-.191622E-01