Vaskit 1.3.1的最新版本正式发布

感谢大家长期以来对VASPKIT的支持与喜爱,根据最新谷歌学术统计数据显示,目前VASPKIT文章引用次数逐年翻倍增加(见下图),在顶刊中出现的频次逐渐增加(见文末附录),而且已经入选CPC期刊近三年引用最多论文之一(见下图)。

目前VASPKIT 1.3.1最新正式版本已经开放下载,具体的更新内容简单阐述如下:

Version 1.3.1 (03 Dec. 2021) * Added a new feature to calculate transpot properties based on Boltzmann transport theory within constant relaxation time approximation (681); This utility needs to be further improved in the furture version; * Added a new feature to build vacuum slab in the specified direction (task 801); * Added a new feature to build hexagonal Moire superlattices (task 805). This utility is available only in VASPKIT Pro version; * Added a new feature to build nanotubes and nanoribbons with specified chiral vector C=n*a1+m*a2 (tasks 806 and 807). This utility is available only in VASPKIT Pro version; * Supported to read multiple parameter-value pairs on a single line in the INCAR file; * Updated the plot utility; * Fixed bug related to calculating the angular-dependent effective-mass (task 914); * Fixed bug related to fixing the selected atoms (task 402); * Fixed bug related to reading the k-labels from the KPOINTS file with line-mode; * Fixed bug related to generating the KPATH.phonopy file for D 2 materials ( (task 304); * Minor bug fixes and optimizations.

新增主要功能包括:

1. 画图模块和结构模型搭建模块进⼀步完善

* build vacuum slab in the specified direction (task 801);* build hexagonal Moire superlattices (task 805). This utility is available only in VASPKIT Pro version; * build nanotubes and nanoribbons with specified chiral vector C=n*a1+m*a2 (tasks 806 and 807). This utility is available only in VASPKIT Pro version;

2. ⽀持基于半经验玻尔兹曼输运理论计算输运性质(VASPKIT 1.3.1及以后版本),当前版本可输出electronic conductivity, Seebeck coefficient, power factor 和electronic thermalconductivity。实现算法见⽂献(Computer Physics Communications 175 (2006) 67–71],注意该功能⽬前处于测试阶段,未来输运性质计算模块功能将不断进⾏完善。

此外,VASPKIT中⽂⽹站https://vaspkit.cn/和中⽂论坛https://bbs.vaspkit.cn/正式上线,欢迎⼤家通过该论坛讨论VASPKIT及量化软件使⽤相关问题

1) VASPKIT英文网站:

https://vaspkit.com

2) VASPKIT中文网站:

https://vaspkit.cn

3) VASPKIT中文论坛:

https://bbs.vaspkit.cn

最新版1.3.1正式版下载地址

https://sourceforge.net/projects/vaspkit

最后如果大家在研究中使用了VASPKIT请引用,引用格式如下:

V. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033 (2021). https://doi.org/10.1016/j.cpc.2021.108033.

附录:收录的部分顶级期刊引用VASPKIT的情况

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