在对二维材料计算光学性质 时遇到提取数据为0的情况
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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