ATAT输入文件lat.in快速生成（基于vasp输入文件）

经验分享

        本篇推送基于往期准随机模型构建教程推送ATAT-mcsqs生成准随机结构(SQS)修改而来。

        参考读者意见，意在提供一些特殊结构模型转化为ATAT输入文件的方式。

首先，准备原始单一元素（共格的多元素合并为一种）晶胞，并通过vaspkit获得其最原始晶胞。

例如这里准备了一个面心立方的结构，组分单一，面心和顶角元素相同，这里设置为Si。

Si                                      1.00000000000000          4    0.0000000000000000    0.0000000000000000     0.0000000000000000   4    0.0000000000000000     0.0000000000000000    0.0000000000000000    4   Si4Direct  0.0000000000000000  0.0000000000000000  0.0000000000000000  0.0000000000000000  0.5000000000000000  0.5000000000000000  0.5000000000000000  0.0000000000000000  0.5000000000000000  0.5000000000000000  0.5000000000000000  0.0000000000000000  0.0000000000000000  0.5000000000000000  0.0000000000000000​

通过vaspkit 602功能获得其原胞

vaspkit -task 602  +---------------------------------------------------------------+ |         VASPKIT Standard Edition 1.3.5 (03 Jul. 2022)         | |            Running VASPKIT Under Command-Line Mode            | +---------------------------------------------------------------+ -->> (01) Reading Structural Parameters from POSCAR File... +-------------------------- Summary ----------------------------+                           Prototype: A           Total Atoms in Input Cell:   4     Lattice Constants in Input Cell:   4.000   4.000   4.000        Lattice Angles in Input Cell:  90.000  90.000  90.000       Total Atoms in Primitive Cell:   1 Lattice Constants in Primitive Cell:   2.828   2.828   2.828    Lattice Angles in Primitive Cell:  60.000  60.000  60.000                      Crystal System: Cubic                       Crystal Class: m-3m                     Bravais Lattice: cF                         Space Group: 225                         Point Group: 32 [ Oh ]                       International: Fm-3m                 Symmetry Operations: 192 +---------------------------------------------------------------+ -->> (02) Written PRIMCELL.vasp file. +---------------------------------------------------------------+​

原胞信息如下，只存在一个wyckoff点位。

Primitive Cell  1.000000    0.00000000000000    2.00000000000000    2.00000000000000    2.00000000000000    0.00000000000000    2.00000000000000    2.00000000000000    2.00000000000000    0.00000000000000  Si   1DIRECT    0.0000000000000000    0.0000000000000000    0.0000000000000000    Si1

将vaspkit生成的原胞文件PRIMCELL.vasp复制为POSCAR，然后通过vaspkit 的414功能将POSCAR转化为ATAT的输入文件lat.in

vaspkit -task 414  +---------------------------------------------------------------+ |         VASPKIT Standard Edition 1.3.5 (03 Jul. 2022)         | |            Running VASPKIT Under Command-Line Mode            | +---------------------------------------------------------------+ -->> (01) Reading Structural Parameters from POSCAR File... -->> (02) Written lat.in File! +---------------------------------------------------------------+​

lat.in文件内容如下

愿有所成