mkNT is a python based program producing initial structure of different size of nano-tubes from its 2D-sheet of material.

1. mkNT can only process standard VASP POSCAR file. Rename your POSCAR file of prime cell to POSCAR_unit and placed with mkNT.py in the same folder.
   1. ensuring POSCAR_unit is orthorhombic prime cell.
   2. ensuring 'c' is the normal diraction of 2D_sheet, mkNT will rolls around 'a' axil of 2D_sheet following the rule of right hand.
   3. atoms should formate a 2D_sheet, but not via periodic bountary condition, i.e. atoms should not cross the bountary, if you get a result with a strangely large R, it may cause from this.
2. Input parametes in run_me.py as your demand, which include input_filename, A, C, vacuum_list, B_list.
   1. input_filename：file name of 2D_sheet. Default is 'POSCAR_unit'.
   2. A：build an A times large supercell along a axis before rolling.
   3. C：build a C times large supercell along c axis before rolling.
   4. vacuum_list：Python list. The numbers in the list controls interval between nano-tubes.
   5. B_list：Python list. The numbers in the list decide that B periods exist along circle direction.
   6. vacuum_list and B_list include lots of parametes (see example below)，mkNT will generate numbers of POSCAR of nano-tube according to inputed parametes.
3. run_me.py
   1. python run_me.py

############## input ##############
input_filename = 'POSCAR_unit'
A = 1
C = 1
vacuum_list = [10,15,20]
B_list = [8,9,10,11,12,13,14,15,16,17,18,19,20]
############## input ##############

In this example, numbers of nano-tube POSCAR inclueding [8,9,10,11,12,13,14,15,16,17,18,19,20] times large of supercell with [10,15,20] angstrom of intercal were generated from POSCAR_unit.

1. Jin Cao, Jing Shi, Musheng Wu, Chuying Ouyang, Bo Xu. Lithium ion adsorption and diffusion on black phosphorene nanotube: A first-principles study. Applied Surface Science 392, 88–94 (2017). Link

mkNT用于把层状的材料卷成不同口径的纳米管

1. 把原胞的POSCAR重命名为POSCAR_unit，并与mkNT.py在同一文件夹下。

1. 注意：原胞必须是正交的
2. 注意：确保c方向是层状材料的法向，程序会沿a方向按照右手定则确定如何生成纳米管
3. 整个层状材料的结构应当连续的出现在原胞内，而不是通过周期性边界条件

2. 在run_me.py的input里面按需求输入input_filename, A, C, vacuum_list, B_list

1. input_filename：输入的层状材料的原胞的文件名，默认为POSCAR_unit
2. A：沿a方向扩胞A倍
3. C：沿c方向扩胞C倍
4. vacuum_list：vacuum_list是一个列表，列表中的数字控制了圈好的纳米管之间的间距
5. B_list：B_list是一个列表，列表中的数字控制了纳米管沿圆周方向有B个周期
6. vacuum_list和B_list可输入多个数值（实例如下），程序将分别输入不同要求的纳米管

3. 运行run_me.py

1. python run_me.py

############## input ##############
input_filename = 'POSCAR_unit'
A = 1
C = 1
vacuum_list = [10,15,20]
B_list = [8,9,10,11,12,13,14,15,16,17,18,19,20]
############## input ##############

这个示例将POSCAR_unit描述的层状材料的原胞沿B方向分别扩胞[8,9,10,11,12,13,14,15,16,17,18,19,20]倍后输出含[10,15,20]埃的真空层的纳米管

1. Jin Cao, Jing Shi, Musheng Wu, Chuying Ouyang, Bo Xu. Lithium ion adsorption and diffusion on black phosphorene nanotube: A first-principles study. Applied Surface Science 392, 88–94 (2017). 链接