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VASP 的光学性质计算及 vaspkit 的安装与使用
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使用的软件：VASP, Origin, SshClient, vaspkit 一 光学性质计算
在完成结构优化和静态计算后，拷贝 scf 文件夹为 optic （结构优化和静态计算参见 VASP的能带计算与绘图） cp -rf scf optic 编辑 optic 文件夹下 INCAR INCAR SYSTEM=x ISTART=0 ENCUT=350 EDIFF=1E-5 IBRION=-1 # change POTIM=0.25 NSW=0 # change EDIFFG=-1E-2 ISMEAR=0 SIGMA=0.05 PREC=ACCURATE ISIF=2 NPAR=1 # change 4 to 1 #LWAVE=FALSE #LCHARG=FALSE LREAL=Auto #IALGO=48 ISYM=0 NBANDS=x # add LOPTICS=.TRUE. # add 注：NBANDS=x x 为 OUTCAT 中 NBANDS*2, 可使用 grep 命令查询 grep NBANDS OUTCAR 提交作业，计算完成后，可查看 OUTCAR 文件，有计算得出介电常数 (Dielectric constant) 的实部和虚部。 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) E(ev) X Y Z XY YZ ZX frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) E(ev) X Y Z XY YZ ZX 使用 vaspkit 程序对计算结果进行处理。 二 vaspkit 的安装与使用 安装 Installation 使用 SshClient 将已下载的 vaspkit 导入 linux 服务器，安装步骤： tar -zvxf vaspkit.*.tar.gz cd vaspkit.*/src modify the Makefile file based on your machine environment; make Note that the formats of POSCAR, CONCAR and CHGCAR files in VASP.5.x are slightly different from those in VASP.4.x. Please set the vasp5=.false. in the src/module.f90 file if you use VASP.4.x 设置环境变量 vi ~/.bashrc alias opt="~/software/vaspkit.0.51/examples/optic/optics.sh" alias kit="~/software/vaspkit.0.51/src/vaspkit" source ~/.bashrc You need to preparethe http://REAL.IN and http://IMAG.IN files which include the real and imaginary parts of frequencydependent complex dielectric function. There is a bash script optics.sh as a reference in the vaspkit.*/examples/optic/ could help you to prepare the http://real.in and http://imag.in files. 光学数据处理
输入命令opt产生 http://REAL.IN 和 http://IMAG.IN 文件，依次输入命令kit和51，屏幕显示如下 +---------------------------------------------------+ | VASPKIT Version: 0.51 (10 Oct. 2016) | | A Postprocessing Toolkit For VASP.5.x Code | | Developed By Vei WANG ([email protected]) | +---------------------------------------------------+ =============== Structural Options ================== 2) Elastic Constant Calculator 3) Structure Converting 4) Supercell Building 5) EOS Fitting 6) Symmetry Toolkit 7) K-Mesh Generating 8) Band-Structure Path Generating (experimental) =============== Electronic Options ================== 11) Total DOS 12) Projected DOS 13) l-m Decomposed DOS 21) Band-Structure 22) Projected Band-Structure 23) 3D Band-Structure for Two-Dimensional Materials 24) One Specific Band-Structure ======== Charge Density & Potential Options ========= 31) CHG Density 32) Spin Density 33) Spin-Up & -Down Density 34) CHG Difference 35) Spin Density Difference 41) Planar-Average CHG 42) Planar-Average POT =============== Optical Options ===================== 51) Linear Optics ================ Misc Utilities ===================== 91) Semiconductor Calculator 92) VASP2BoltzTraP 0) Quit ------------>> 51 +---------------------------------------------------+ | Please prepared IMAG.in and REAL.in files | | before runing optics | |...................................................| | Calculate absorb,refractive,energylossspectrum, | | extinctionr and reflectivity (in eV). | +---------------------------------------------------+ -->> (1) Reading IMAG.in and REAL.in Files... -->> (2) Written Optical Files Succesfully! +---------------------------------------------------+ | * DISCLAIMER * | | CANNOT Guarantee Reliability of VASPKIT Code | | CHECK Your Results for Consistency If Necessary | | (^.^) GOOD LUCK (^.^) | +---------------------------------------------------+ 输出文件 ABSORB.dat，REFRACTIVE.dat，REFLECTIVITY.dat，EXTINCTION.dat 和 ENERGYLOSSSPECTRUM.dat，依次为 absorption coefficient, refractive coefficient, reflectivity coefficient, extinction coefficient and energy-loss function。导出使用 Origin 作图即可。
附：相关光学性质计算公式 相关参考 1. How can we calculate the absorption spectra by vasp? - ResearchGate2. LOPTICS: frequency dependent dielectric matrix3. Dielectric properties of SiC原文链接：VASP 的光学性质计算及 vaspkit 的安装与使用 |
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