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我所计算的是一个5*5 掺杂一个原子的二维结构;一共75个原子,在scf静态自洽后进行非自洽运算来计算他的光学性质;INCAR文件 OUTCAR 和OSZICAR vasp.log如下展示,想问一下为什么开启了LOPTIC 指令后介电函数没有写入vasprun.xml文件呢?
INCAR
SYSTEM = OPTIC
Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
ISPIN = 1 (Spin polarised DFT)
ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .F. (Projection operators: automatic)
ENCUT = 500 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (Precision level)
LWAVE = .T. (Write WAVECAR or not)
LCHARG = .T. (Write CHGCAR or not)
ADDGRID = .TRUE. (Increase grid; helps GGA convergence)
NCORE = 8
LOPTICS = .TRUE.
Electronic Relaxation
ISMEAR = 0 (Gaussian smearing; metals:1)
SIGMA = 0.05 (Smearing value in eV; metals:0.2)
NELM = 200 (Max electronic SCF steps)
EDIFF = 1E-6 (SCF energy convergence; in eV)
# GGA = PS (PBEsol exchange-correlation)
Ionic Relaxation
NSW = 0 (Max ionic steps)
IBRION = 1 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
POTIM = 0.5
ISIF = 3 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -0.01 (Ionic convergence; eV/AA)
ISYM = 0 (Symmetry: 0=none; 2=GGA; 3=hybrids)
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