24小时热门版块排行榜

返回列表

【奖励】本帖被评价72次，作者mywai520增加金币 56.6 个

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

mywai520

铁杆木虫 (著名写手)

应助: 339 (大学生)
金币: 10425.6
帖子: 1664
在线: 296.9小时
虫号: 265142

[资源] 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）

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 ]

回复此楼

» 本帖附件资源列表

欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com
附件 1 : vaspkit.0.2.tar.gz

2014-04-12 00:44:51, 744.87 K

附件 2 : vaspkit.0.21.tar.gz

2014-04-23 17:50:18, 742.38 K

附件 3 : workfunction_v2.f

2014-04-24 16:24:39, 3.91 K

附件 4 : vaspkit.0.43.tar.gz

2015-11-19 21:35:11, 927.58 K

» 收录本帖的淘帖专辑推荐

纳米技术与能源及模拟	仿真建模与计算	VASP and MS	第一性原理相关文档
零点能	@个人收集@	分子动力学	VASP
强帖强帖	各种软件搜集