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vaspkit已经更新到vaspkit.0.21.tar.gz，特推荐，另加功函数提取程序（vasp5版）
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以前的老版本有些不支持vasp5.2或5.3，现在已经更新了新版本，感谢开发者。下载地址：http://vaspkit.sourceforge.net/ 1. Introduction VASPKIT is a postprocessing tool for VASP code. It is written by Fortran 90! 2. Features Extract the data of DOS and Band structure (Open with origin or gunplot); Extract Charge/Spin density (Open with VESTA ); Linear optical properties; … 3. Release notes 0.2-beta version released Bugs fixed; Added the data extract with regarding to linear optics, work-function and EOS fitting.附件0.21对一个bug做了修正！！！！！！！！！！！vaspkit脚本中对功函数的提取可能存在一些问题，特提供一个功函数的fortran程序，经测试，没有问题。[ Last edited by mywai520 on 2014-4-24 at 16:24 ] Version 0.43 (03 Jun. 2015) * Bugfix in Charge Density Difference. Version 0.42 (21 Feb. 2015) * Rewritten and Bugfix in Extraction of Band Structure Data; * Reformatted DOS data. Version 0.41 (17 Dec. 2014) * Bugfix in Extraction of Spin Density Data. Version 0.40 (18 Nov. 2014) * Added support for runing vaspkit under Command-Line Mode; * Added support for Structure Converting, such as POSCAR/CONTCAR to cif, xsf, atat structral formats; * Added support for Symmetry Toolkit; * Added support for generating more uniform K-Mesh scheme; * Added support for getting PDOS of f-state; * Minor bug fixes and optimisations. Version 0.31 (10 Oct. 2014) * Added crystals folder including several hundreds crsytal structures; * Bugfix in EOS; * Bugfix in Planar Average Charge Density.[ Last edited by mywai520 on 2015-11-19 at 21:35 ] |
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注：新版vaspkit可以做功函数和线性光学计算的结构分析，比如得到absorption coefficient, refractive coefficient, reflectivity coefficient, extinction coefficient and energy-loss function。 具体说明书如下： User’s Guide March 26, 2014 VASPKIT 0.2-beta Postprocessing tool for VASP code Written and implemented by Vei WANG * Bug report: the user can send a copy of both input and output files by E-mail to the Dr. WANG (wangvei@icloud.com) 1 1. New features New features in VASPKIT.0.2-beta • Added EOS fitting • Added linear optics • Added workfunction 2. Installation For the VASPKIT installation, basic UNIX/LINUX environment and fortran compiler are required. Also, you can install VASPKIT on WINDOWS system using MinGW program. Compiling the program is very simple, please use the following commands. $ 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; 3. Usage 3.1 EOS fitting The Equation of state (EOS) sub-program for fitting energy-volume data was implemented from elk code (http://elk.sourceforge.net/). You need to prepare the eos.in file before performing EOS fitting. The following variables are set in the file eos.in: cname : name of crystal up to 256 characters natoms : number of atoms in unit cell etype : equation of state type (see below) vplt1, vplt2, nvplt : volume interval over which to plot energy, pressure etc. as well as the number of points in the plot nevpt : number of energy-volume points to be inputted vpt(i) ept(i) : energy-volume points (atomic units) * Note that the input units are VASP default values, i.e., Å3 and eV. See an example in vaspkit.*/examples/eos/ 2 The equations of state currently implemented are: 1. Universal EOS (Vinet P et al., J. Phys.: Condens. Matter 1, 1941 (1989)) 2. Murnaghan EOS (Murnaghan F D, Am. J. Math. 49, 235 (1937)) 3. Birch-Murnaghan 3rd-order EOS (Birch F, Phys. Rev. 71, 809 (1947)) 4. Birch-Murnaghan 4th-order EOS 5. Natural strain 3rd-order EOS (Poirier J-P and Tarantola A, Phys. Earth Planet Int. 109, 1 (1998)) 6. Natural strain 4th-order EOS 7. Cubic polynomial in (V-V0) 3.2 Linear optics The absorption coefficient, refractive coefficient, reflectivity coefficient, extinction coefficient and energy-loss function as a function of photon energy can be calculated. You need to prepare the real.in and imag.in files which include the real and imaginary parts of frequency-dependent complex dielectric function. The real.in and imag.in consist of the following data: energy xx yy zz xy yz zx .. .. .. .. .. .. .. .. .. .. .. .. .. .. energy is the photon energy (in eV). xx , yy, zz , xy, yz and zx are the calculated values of frequency dependent dielectric tensor writted in vasprun.xml. There is a bash script optics.sh as a reference in the vaspkit.*/examples/optic/ could help you to prepare the real.in and imag.in files. 3.3 Misc Under construction ...... 3 |
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19楼2014-04-23 17:30:59
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楼主你好。我按你说的1中加极化修正的方法算功函数，最后用vaspkit处理输入41并选择z方向的时候出现以下错误： Which direction to keep? (1-3 --- 1=X,2=Y,3=Z) 3 99 positions read Error opening or reading file LOCPOT. item : 100 请问是什么原因？ 我的是VASP5.2，算功函数的时候有个warning： For LVTOT=.TRUE. VASP.5.x writes the TOTAL local potential to the file LOCPOT. If you want the Hartree contributions only, use LVHAR=.TRUE. instead. 是因为LVTOT没设置的原因吗？ 万分感谢！ |
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VASPKIT代码重新优化了，增加了一些新功能，估计存在一些bug，不知道谁有兴趣测试VASPKIT 0.30 新功能？如果有兴趣，请站内联系我！ Choose the problem to solve: =============== Structural options ================== 4: Building Supercell （新增功能） 5: EOS Fitting =============== Electronic options ================== 11: Total DOS 12: Projected DOS 13: l-m Decomposed DOS ----------------------------------------------------- 21: Band Structure 22: Projected Band Structure ----------------------------------------------------- 31/32: Charge/Spin Density 33: Spin Up/Down Density （新增功能） 34/35: Charge/Spin Density Difference （新增功能） 41: WorkFunction =============== Optical options ===================== 51: Linear Optics |
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pro_junjie
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打算最近放出vaspkit.0.4.tar.gz的测试版，新版本主要包含以下特性： （1）除了菜单交互运行模式之外，增加vaspkit +参数 命令格式运行； （2）结构转换，卡迪尔，分数坐标相互转换，输出cif, xsf, atat等格式等； （3）对称性操作，包括寻找单胞，输出VASP结构文件的对称操作信息； （4）根据晶格常数产生KPOINTS文件。 +---------------------------------------------------+ | VASPKIT Version: 0.40 (5 Aug.2014) | | Postprocesing Tool for VASP Code | | Written by Vei WANG (wangvei@icloud.com) | | Code URL: http://vaspkit.sourceforge.net | +---------------------------------------------------+ Choose the problem to solve: =============== Structural Options ================== 3: Structure Converting （新增） 4: Supercell Building 5: EOS Fitting 6: Symmetry Toolkit （新增） 9: K-Mesh Generating （新增） =============== Electronic Options ================== 11/12: Total/Projected DOS 13: l-m Decomposed DOS 21/22: Total/Projected Band Structure ======== Charge Density & Potential Options ========= 31/32: Charge/Spin Density 33: Spin-Up & -Down Density 34/35: Charge/Spin Density Difference 41/42: Planar Average Charge/Potential =============== Optical options ===================== 51: Linear Optics 0: Quit ------------>> |
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