Please select the composition of your lattice: 1. A3B; 2. AB3; Your choice [1]: 1 Your selection : 1 Please select the type of your lattice: 1. A15; 5. D09; 2. D019; 6. L12; 3. D022; 7. L60; 4. D03;
A2B 选项
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Please select the composition of your lattice: 1. AB2; 2. A2B; Your choice [1]: Your selection : 1 Please select the type of your lattice: 1. C1 (Fluorite); 2. C15 (Cu2Mg); 3. C32 (AlB2);
AB & ABXn 选项
1 2 3 4 5 6 7
Please select the type of your lattice: 1. B1 (NaCl); 4. L10 (CuAu); 2. B2 (CsCl); 5. B81 (a-NiAs); 3. B3 (Zincblende); 6. B4 (Wurtzite); ---------------------------------------------------------------------- 7. Perovskite; ----------------------------------------------------------------------
The necessary info for polycrystal info can be provided either by stdin, or read from a file. In the previous case, the position and the orientation of each grain are assigned randomly. While in the latter case, such information can be defined explicitly. If this is preferred, input the file name now:
The necessary information will be read from stdin. Please input the lower and upper bound of your box along X: 0.0 5.66 Please input the lower and upper bound of your box along Y: 0.0 5.66 Please input the lower and upper bound of your box along Z: 0.0 5.66 Please indicate where you want pbc in x, y, and z (0/1)[1 1 1]: 1 1 1 Please input the desired number of grains in your box: 5 Would you like to assign different atomic types for different grains? (y/n)[n]: n
Your box is bounded by : [0 5.66], [0 5.66], [0 5.66] Periodicity in each direction : 1 1 1 Number of grains in the box : 5 The crystalline grain info will be written to grain_part_info and grain_cell_info, respectively.
Now to generate the polycrystal ... Done! Total # of atoms: 14 WARNING: there might be overlaped atoms, check by yourself!!!
>>>>>>============= End of Polycrystal generation ==============<<<<<<
User defined 选项
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Input the file name if you want to read the unit cell information from a POSCAR file, or simply ENTER to read from stdin:
Please input the lattice constant of the USER lattice [1]: 5.5 Please input the lattice vector A1: 1 0 0 Please input the lattice vector A2: 0 1 0 Please input the lattice vector A3: 0 0 1 Please input the number of atoms per unit cell [1]: 2 Please input the number of atom types in cell [1]: 1 Please input [type xs ys zs] for atom 1: 1 0 0 0 Please input [type xs ys zs] for atom 2: 1 0.5 0.5 0.5
latgen 生成结构中的 map.in 文件的含义（FFT map 信息文件）
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The atomic configuration will be written to: atomcfg.xyz and POSCAR The FFT map information will be written to file: map.in
latgen 生成 HCP 结构的选项含义，个人一般使用选项 3。
四指数坐标 U 沿 x 轴方向，逆时针旋转 60° 为 y 轴方向，并沿 x 轴方向分解；
四指数坐标 V 沿 y 轴方向，顺时针旋转 60° 为 x 轴方向，并沿 y 轴方向分解；
3、4 同理。其中 1、2 之间，3、4 之间的原子位置相同，x、y 方向的基矢稍微有些区别。
1 2 3 4
1. U along x, 60 degree; 2. V along y, 60 degree; 3. U along x, 120 degree; 4. V along y, 120 degree;
