vaspkit使⽤_VASPKIT软件迎来重⼤版本更新
VASPKIT今年已经5岁啦，从2014年3⽉26⽇第⼀个线上版本发布以来，它从最初的主要专注于进⾏VASP软件数据的后处理，到最近⼏年发展成为包含VASP软件输⼊⽂件的前处理和计算数据的后处理"等全能"软件(见图1)。涉及的功能也从半导体固体⽅向到包含表⾯催化⽅向(见图1)。主要开发团队也从最初的王伟⽼师⼀个⼈发展到现在的王伟⽼师、许楠博⼠和刘锦程博⼠三⼈团队。历经5年的发展VASPKIT 功能越来越丰富(见图1)，"颜值"越来越⾼，受众越来越多，给国内外VASP使⽤者带来了极⼤的⽅便。VASPKIT发展到今天离不开众多科研⼯作者的⽀持和喜爱以及众多科研⼯作者提供的改善或者改进的建议和意见，在此表⽰感谢！
图1、VASPKIT主要模块和⼯作原理curs
冬天裙子搭配今天我们要告诉⼤家⼀个好消息，VASPKIT迎来了第⼀个重⼤版本更新，1.0正式版隆重发布啦(撒花~)。
儿童暑期夏令营
图2、VASPKIT运⾏界⾯
gukou1、下载链接(包含中英⽂⼿册)：
2、VASPKIT英⽂⽂章(初稿，明天axXiv上线第⼆个版本)：
⽬前已经被引⽤⼀次，欢迎⼤家多多引⽤！
(1) Calculate Band Unfolding-VASPKIT V1.00
(2) Transition Dipole Moment (VASPKIT Ver 1.00 or later)
4、附1.0版本更新⽇志：
Version 1.00 (16 Sep. 2019)：
Added support to calculate macroscopic average of charge density (task 317) and potential (task 427);
Added support to calculate total density of states from EIGENVAL file (task 117);
Added support to calculate transition dipole moment at single kpoint (task 712) or at all kpoints in band-structure calculations (task 713);provide
Added support to calculate total and partial joint density of state suggested by G.Tang@BIU and Q.D.SUN@CSRC (tasks 716 and 717);
Added support to read dielectric function l file directly when both REAL.in and IMAG.in files not exist in linear optical calculations (task 711);
Added support to reorientate the vacuum slab along z direction automatically when get the standardized 2D
星期日的英文crystal/primitive cell (tasks 923 and 302);
Added support to read elastic stiffness tensor from ELASTIC_TENSOR.in file and calculate various mechanical properties suggested by P.F.LIU@IHEP (task 202);
Added support to save CHGCAR/PARCHG (task 319), LOCPOT/ELFCAR (task 429) and WaveFunction files (task 512) to Gaussian Cube format;
Added supoort to generate kpath with time-reversal symmetry breaking under command-line mode (tasks 302, 303 and 251), e.g., vaspkit -task 303 -timesym 0 (1/0 for on/off);
Added support to move 2D slab to the bottom of z direction (task 920);
Added support to rotate lattice vector (task 408);
Added support to sort atom coordinates in the specified direction (task 410);
Added the parameter WRITE_SELECTIVE_DYNAMICS in ~/.vaspkit file to control whether the lective dymanics t will be forced to write; For more details e vaspkit/how_to_t_environment_variable file for reference;
redhotUpdated band unfolding utility, with no constraints> * Updated the algorithm to determine the dimensionality of structure;
流入
Updated the algorithm to determine the independent elastic constants and elastic stability conditions for 2D materials (task 201);
Updated the English manual;
njs
时代周刊英文版Updated to spglib 1.13.0;
Fixed a bug in extracting projected density-of-states in non-collinear calculations pointed by Y.Q.ZHOU@THU;
Fixed a bug in printing d-band center pointed by D.X.WU@USTC;
Fixed a bug in printing incorrect band edge positions in BAND_GAP file in hybrid band-structure calculations (task 252);
Fixed a bug in VASP2BoltzTraP interface introduced in vaspkit.0.7x (task 73);
Minor bug fixes and significant optimizations.
