vestrum_test_ortho_output

计算一般形式弹性张量最优化TI近似的C程序 Computing the optimal TI approximation of a general elastic tensor

Input C matrix:
      16.85        7.88        6.81        0.07       -0.18        0.12 
       7.88       16.03        6.51           0       -0.26       -0.08 
       6.81        6.51       11.14           0       -0.05       -0.04 
       0.07           0           0        3.03        0.01        0.04 
      -0.18       -0.26       -0.05        0.01         3.4       -0.01 
       0.12       -0.08       -0.04        0.04       -0.01        3.89 


Rotated C matrix:
      16.05       7.881       6.497     -0.1896    -0.01734     -0.0446 
      7.881       16.89       6.789    -0.01128     0.08461    0.008745 
      6.497       6.789       11.14     0.07228    -0.01369    -0.06715 
    -0.1896    -0.01128     0.07228       3.389    -0.01637    -0.01323 
   -0.01734     0.08461    -0.01369    -0.01637       3.036     0.07561 
    -0.0446    0.008745    -0.06715    -0.01323     0.07561       3.862 

Orthorhombic approximation:
      16.05       7.881       6.497           0           0           0 
      7.881       16.89       6.789           0           0           0 
      6.497       6.789       11.14           0           0           0 
          0           0           0       3.389           0           0 
          0           0           0           0       3.036           0 
          0           0           0           0           0       3.862 

Orthorhombic approximation in original coordinates:
      16.86       7.891       6.789    0.002643     -0.1654      0.1098 
      7.891       16.04       6.503     0.01784    -0.07036     -0.0364 
      6.789       6.503       11.15    0.002313     -0.1208     0.02525 
   0.002643     0.01784    0.002313       3.041     0.03028     -0.0423 
    -0.1654    -0.07036     -0.1208     0.03028       3.388  -0.0004675 
     0.1098     -0.0364     0.02525     -0.0423  -0.0004675       3.873 

Normalized deviation from Orthorhombic in original coordinates, in percent:
    -0.0180     -0.0320      0.0629      0.2021     -0.0438      0.0307 
    -0.0320     -0.0445      0.0222     -0.0535     -0.5690     -0.1308 
     0.0629      0.0222     -0.0438     -0.0069      0.2125     -0.1958 
     0.2021     -0.0535     -0.0069     -0.0338     -0.0608      0.2469 
    -0.0438     -0.5690      0.2125     -0.0608      0.0347     -0.0286 
     0.0307     -0.1308     -0.1958      0.2469     -0.0286      0.0522 

Distance from Orthorhombic = 1.563 percent

X axis: (0.0860, -0.9963, -0.0089)  theta=175.069, phi=90.511, TI dist=13.479%
Y axis: (-0.9950, -0.0863, 0.0496)  theta=-94.957, phi=87.158, TI dist=11.422%
Z axis: (-0.0502, 0.0046, -0.9987)  theta=-84.748, phi=177.112, TI dist=3.464%