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标题: 在加电压的情况下进行结构优化，电压0.3-1V范围内体系能量变化小，如何解决？ [打印本页]

作者
Author: 淦饭青年 时间: 2023-8-28 10:55
标题: 在加电压的情况下进行结构优化，电压0.3-1V范围内体系能量变化小，如何解决？
POSCAR文件如下：
Global Parameters
ISTART =  0          (Read existing wavefunction, if there)
ISPIN  =  2          (Non-Spin polarised DFT)
ICHARG =  1          (Non-self-consistent: GGA/LDA band structures)
LREAL  =  Auto       (Projection operators: automatic)
ENCUT  =  400       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (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)
LVTOT  = .FALSE.    (Write total electrostatic potential into LOCPOT or not)
LVHAR  = .FALSE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =          (No. of electrons: charged cells, be careful)
# LPLANE = .TRUE.    (Real space distribution, supercells)
# NWRITE = 2          (Medium-level output)
# NGXF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300       (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300       (FFT grid mesh density for nice charge/potential plots)
KPAR = 1
NPAR = 12
NCORE = 4
VOSKOWN = 1
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
AMIX = 0.2
BMIX = 0.0001
MAGMOM = 12*3 25*0 1*0 2*0
IVDW =  11          (DFT-D3 method of method with no damping)

LDIPOL=.TRUE.
IDIPOL= 3
EFIELD= 0.1  (units V/A)
DIPOL=  0.5 0.5 0.245

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing, metals:1)
SIGMA  =  0.05       (Smearing value in eV, metals:0.2)
NELM =  90          (Max electronic SCF steps)
NELMIN =  5          (Min electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence, in eV)
GGA  =  PE          (PBEsol exchange-correlation)

Ionic Relaxation
NSW =  300       (Max ionic steps)
IBRION =  2          (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF =  3          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02       (Ionic convergence, eV/AA)
ISYM =  2             (Symmetry: 0=none, 2=GGA, 3=hybrids)

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