FCC 100和111格子C代码

Question

我正在尝试使用C代码制作FCC 100和FCC 111晶格。 我已经配置了FCC 100晶格，我做得很准确。然而，当我试图制作FCC 111晶格时，它看起来与我的预期不同。 我使用参考FCC 111晶格（由另一个GUI程序“Amsterdam Density Functional”构建）来比较我的FCC 111晶格（使用C代码）。 我的问题是， 我在代码中用来制作FCC（111）的参数是否正确？如果他们不正确，请帮我建立FCC 111格子。提前致谢

/**** To create FCC 100 lattice*********/
for(i=0; i<Xatom; i++){            // Number of Atoms in the X direction
for(j=0; j<Yatom; j++){        // Number of Atoms in the Y direction
    for(k=0; k<nL; k++) {       // Number of layers in the Z direction

x[i]= I * a_lattice;   y[j]= j * a_lattice;   z[k]= k * a_lattice;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

x[i]= I * a_lattice;   y[j]= 0.5 * a_lattice +  j * a_lattice;    z[k]= 0.5 * a_lattice + k * a_lattice;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

x[i]= 0.5 * a_lattice + I * a_lattice;  y[j]= j * a_lattice;   z[k]= 0.5 * a_lattice + k *a_lattice;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

x[i]= 0.5 * a_lattice + i*a_lattice;  y[j] = 0.5 * a_lattice + j * a_lattice;   z[k]= k * a_lattice;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);
        }   
    }
}

/**** To create FCC 111 lattice*********/
ax = a_lattice * sqrt(2)/2;
ay = a_lattice * sqrt(6)/2;
az = a_lattice * sqrt(3);

x2 = sqrt(2)/4 * a_lattice;
y2 = sqrt(6)/4 * a_lattice;
y3 = sqrt(6)/6 * a_lattice;
y4 = sqrt(6)*5/12 * a_lattice;
y5 = sqrt(6)*2/6 * a_lattice;
y6 = sqrt(6)/12 * a_lattice;

for(i=0; i<Xatom; i++){
for(j=0; j<Yatom; j++){
  layer = 0;
for(k=0; k<nL; k++){

x[i] = I * ax;  y[j] = j * ay;  z[k]= layer/ 3.0 * az;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);


x[i] = x2 + I * ax;   y[j] = y2 + j * ay;   z[k] = layer/3.0 * az;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

layer = layer + 1;

x[i] = I * ax;  y[j] = y3 + j*ay;  z[k] = layer/3.0 * az;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

x[i] = x2 + I * ax;   y[j] = y4 + j * ay;   z[k]=layer/3.0 * az;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

layer = layer + 1;

x[i] = I * ax;  y[j] = y5 + j * ay;     z[k] = layer/3.0 * az;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);

x[i] = x2 + I * ax;   y[j] = y6 + j * ay;   z[k] = layer/3.0 * az;
fprintf(fpo," %s\t %lf\t %lf\t %lf\n", AtomName, x[i], y[j], z[k]);
layer = layer + 1; 
        }
    }
}

这里我还从代码中显示了引用结构和输出结构

Answer 1

如果有人可以查看用于制作具有矩形横截面的FCC（111）晶格的C代码并且建议可以在此代码中修改以制作FCC（111）将是有用的。具有菱形横截面的格子，与此问题中提供的GUI-REF相同。