element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_hR3_166_a_c Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8457509', '4.1247073', '0.80279489'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.80279489]] spacegroup = 166 cell = [[3.8458, 0, 0], [-1.9229, 3.3305604978742, 0], [0, 0, 15.8626]] ========================================= Step Time Energy fmax BFGS: 0 13:27:12 -48.066067 7.7723 BFGS: 1 13:27:12 -49.646698 7.7705 BFGS: 2 13:27:12 -51.050083 7.6817 BFGS: 3 13:27:12 -52.302197 7.5218 BFGS: 4 13:27:12 -53.430225 7.3223 BFGS: 5 13:27:13 -54.453436 7.0564 BFGS: 6 13:27:13 -55.391522 6.7501 BFGS: 7 13:27:13 -56.259964 6.4268 BFGS: 8 13:27:13 -57.071711 6.0655 BFGS: 9 13:27:13 -57.836569 5.6873 BFGS: 10 13:27:13 -58.562976 5.2990 BFGS: 11 13:27:13 -59.257528 4.9072 BFGS: 12 13:27:13 -59.924935 4.5170 BFGS: 13 13:27:13 -60.568040 4.1335 BFGS: 14 13:27:13 -61.187660 3.7637 BFGS: 15 13:27:13 -61.783273 3.4019 BFGS: 16 13:27:13 -62.350865 3.0539 BFGS: 17 13:27:13 -62.885629 2.7198 BFGS: 18 13:27:13 -63.381878 2.5058 BFGS: 19 13:27:13 -63.832939 2.4698 BFGS: 20 13:27:13 -64.233220 2.3482 BFGS: 21 13:27:13 -64.579347 2.1421 BFGS: 22 13:27:13 -64.871390 1.8621 BFGS: 23 13:27:13 -65.113765 1.6788 BFGS: 24 13:27:14 -65.316465 2.2555 BFGS: 25 13:27:14 -65.494993 2.7742 BFGS: 26 13:27:14 -65.662214 3.2581 BFGS: 27 13:27:14 -65.831010 3.6911 BFGS: 28 13:27:14 -66.006795 4.0864 BFGS: 29 13:27:14 -66.191493 4.4590 BFGS: 30 13:27:15 -66.385416 4.8159 BFGS: 31 13:27:15 -66.587044 5.1647 BFGS: 32 13:27:15 -66.792027 5.5054 BFGS: 33 13:27:15 -66.998001 5.8383 BFGS: 34 13:27:15 -67.204694 6.1630 BFGS: 35 13:27:15 -67.412096 6.4817 BFGS: 36 13:27:15 -67.619198 6.7966 BFGS: 37 13:27:15 -67.823608 7.0934 BFGS: 38 13:27:15 -68.024445 7.3682 BFGS: 39 13:27:15 -68.221032 7.6169 BFGS: 40 13:27:15 -68.413061 7.8325 BFGS: 41 13:27:15 -68.602221 8.0104 BFGS: 42 13:27:15 -68.788266 8.1594 BFGS: 43 13:27:16 -68.971126 8.2614 BFGS: 44 13:27:16 -69.152922 8.7020 BFGS: 45 13:27:16 -69.336275 9.2205 BFGS: 46 13:27:16 -69.524106 9.6857 BFGS: 47 13:27:16 -69.719363 10.0867 BFGS: 48 13:27:16 -69.924804 10.4142 BFGS: 49 13:27:16 -70.142670 10.6607 BFGS: 50 13:27:16 -70.375126 10.8197 BFGS: 51 13:27:16 -70.622312 10.8893 BFGS: 52 13:27:16 -70.885918 10.8633 BFGS: 53 13:27:16 -71.165994 10.7386 BFGS: 54 13:27:17 -71.461878 10.5124 BFGS: 55 13:27:17 -71.772214 10.1800 BFGS: 56 13:27:17 -72.093502 9.7469 BFGS: 57 13:27:17 -72.423124 9.2041 BFGS: 58 13:27:17 -72.756016 8.5483 BFGS: 59 13:27:17 -73.085517 7.7761 BFGS: 60 13:27:17 -73.403353 6.8847 BFGS: 61 13:27:17 -73.698921 5.8702 BFGS: 62 13:27:18 -73.960957 4.7151 BFGS: 63 13:27:18 -74.172913 3.4752 BFGS: 64 13:27:18 -74.325972 2.1133 BFGS: 65 13:27:18 -74.406545 0.6272 BFGS: 66 13:27:18 -74.415380 0.0666 BFGS: 67 13:27:18 -74.415525 0.0290 BFGS: 68 13:27:18 -74.415557 0.0023 BFGS: 69 13:27:18 -74.415557 0.0005 BFGS: 70 13:27:19 -74.415557 0.0004 BFGS: 71 13:27:19 -74.415557 0.0003 BFGS: 72 13:27:19 -74.415557 0.0001 BFGS: 73 13:27:19 -74.415557 0.0000 BFGS: 74 13:27:19 -74.415557 0.0000 BFGS: 75 13:27:19 -74.415557 0.0000 BFGS: 76 13:27:19 -74.415557 0.0000 Minimization converged after 76 steps. Maximum force component: 4.660399492947366e-09 eV/Angstrom Maximum stress component: 1.0206887343501665e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.20681142e-32 8.81593215e-33 1.45685210e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [2.93616937e-33 5.72537891e-31 7.91856233e-01] [1.32910582e-31 2.65821164e-31 2.08143767e-01] [6.66666667e-01 3.33333333e-01 1.25189566e-01] [6.66666667e-01 3.33333333e-01 5.41477101e-01] [3.33333333e-01 6.66666667e-01 4.58522899e-01] [3.33333333e-01 6.66666667e-01 8.74810434e-01]] cellpar = Cell([[2.7842204344347548, 9.19678894747044e-17, -3.761802319208673e-16], [-1.3921102172173774, 2.4112056259562364, -5.248848440659255e-17], [-2.206981479202257e-15, -1.4863031913955505e-15, 17.974605632991288]]) forces = [[ 2.44040295e-31 -2.11345095e-31 4.72648789e-30] [-2.74545332e-31 -1.58508821e-31 -1.10284717e-29] [ 2.44040295e-31 -2.11345095e-31 4.72648789e-30] [ 5.72217298e-25 3.85364040e-25 -4.66039949e-09] [-5.72219983e-25 -3.85361504e-25 4.66039949e-09] [ 5.72219007e-25 3.85363194e-25 -4.66039949e-09] [-5.72219495e-25 -3.85363617e-25 4.66039949e-09] [ 5.72217054e-25 3.85366153e-25 -4.66039949e-09] [-5.72219495e-25 -3.85364462e-25 4.66039949e-09]] stress = [-4.84350563e-11 -4.84350563e-11 -1.02068873e-10 -1.41889946e-26 -1.97376961e-26 1.56047385e-25] energy per atom = -8.26839519339179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0