CONFIG.

DIM

PREPARATION

EVALUATIONS

Geom. opt.

Kernel setup

Direct DFT

Kernel

Ratio

BCC Ge

1D

4.791 mn

58.788 mn

89.116 mn

0.0238 sc

4.45e-06

2D

8.632 mn

78.076 mn

105.952 mn

0.1257 sc

1.97e-05

3D

13.353 mn

134.019 mn

182.194 mn

0.5181 sc

4.73e-05

6D

58.238 mn

6.986 hr

8.346 hr

0.9142 sc

3.04e-05

Ge_0.75Si_0.25

1D

57.627 mn

128.618 mn

172.634 mn

0.0272 sc

2.62e-06

2D

67.437 mn

176.058 mn

229.228 mn

0.0776 sc

5.64e-06

3D

139.958 mn

276.281 mn

363.696 mn

0.7345 sc

3.36e-05

6D

7.493 hr

107.328 hr

143.634 hr

0.8964 sc

1.73e-06

Ge_0.50Si_0.50

1D

33.119 mn

137.369 mn

205.144 mn

0.0225 sc

1.82e-06

2D

79.887 mn

161.299 mn

212.237 mn

0.0710 sc

5.57e-06

3D

104.440 mn

279.807 mn

377.709 mn

0.4704 sc

2.07e-05

6D

7.896 hr

117.347 hr

133.213 hr

0.8978 sc

1.87e-06

Ge_0.25Si_0.75

1D

43.675 mn

144.608 mn

201.094 mn

0.0193 sc

1.59e-06

2D

71.893 mn

186.089 mn

233.715 mn

0.0807 sc

5.75e-06

3D

159.021 mn

395.511 mn

498.650 mn

0.5624 sc

1.87e-05

6D

7.962 hr

89.853 hr

110.410 hr

0.8994 sc

1.35e-04