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 14:21:22 -48.066067 7.772331 BFGS: 1 14:21:22 -49.646698 7.770532 BFGS: 2 14:21:23 -51.050083 7.681688 BFGS: 3 14:21:23 -52.302197 7.521804 BFGS: 4 14:21:23 -53.430225 7.322263 BFGS: 5 14:21:23 -54.453436 7.056357 BFGS: 6 14:21:23 -55.391522 6.750050 BFGS: 7 14:21:23 -56.259964 6.426761 BFGS: 8 14:21:23 -57.071711 6.065463 BFGS: 9 14:21:23 -57.836569 5.687267 BFGS: 10 14:21:23 -58.562976 5.298960 BFGS: 11 14:21:23 -59.257528 4.907208 BFGS: 12 14:21:24 -59.924935 4.517017 BFGS: 13 14:21:24 -60.568040 4.133548 BFGS: 14 14:21:24 -61.187660 3.763669 BFGS: 15 14:21:24 -61.783273 3.401885 BFGS: 16 14:21:24 -62.350865 3.053866 BFGS: 17 14:21:25 -62.885629 2.719847 BFGS: 18 14:21:25 -63.381878 2.505760 BFGS: 19 14:21:25 -63.832939 2.469759 BFGS: 20 14:21:25 -64.233220 2.348215 BFGS: 21 14:21:26 -64.579347 2.142111 BFGS: 22 14:21:26 -64.871390 1.862062 BFGS: 23 14:21:26 -65.113765 1.678830 BFGS: 24 14:21:26 -65.316465 2.255489 BFGS: 25 14:21:26 -65.494993 2.774193 BFGS: 26 14:21:27 -65.662214 3.258083 BFGS: 27 14:21:27 -65.831010 3.691083 BFGS: 28 14:21:27 -66.006795 4.086384 BFGS: 29 14:21:28 -66.191493 4.459031 BFGS: 30 14:21:28 -66.385416 4.815924 BFGS: 31 14:21:29 -66.587044 5.164688 BFGS: 32 14:21:30 -66.792027 5.505446 BFGS: 33 14:21:30 -66.998001 5.838287 BFGS: 34 14:21:30 -67.204694 6.163033 BFGS: 35 14:21:31 -67.412096 6.481676 BFGS: 36 14:21:31 -67.619198 6.796560 BFGS: 37 14:21:32 -67.823608 7.093351 BFGS: 38 14:21:32 -68.024445 7.368231 BFGS: 39 14:21:33 -68.221032 7.616945 BFGS: 40 14:21:33 -68.413061 7.832517 BFGS: 41 14:21:34 -68.602221 8.010400 BFGS: 42 14:21:34 -68.788266 8.159368 BFGS: 43 14:21:35 -68.971126 8.261353 BFGS: 44 14:21:36 -69.152922 8.702003 BFGS: 45 14:21:36 -69.336275 9.220500 BFGS: 46 14:21:37 -69.524106 9.685698 BFGS: 47 14:21:37 -69.719363 10.086684 BFGS: 48 14:21:38 -69.924804 10.414153 BFGS: 49 14:21:39 -70.142670 10.660700 BFGS: 50 14:21:39 -70.375126 10.819686 BFGS: 51 14:21:40 -70.622312 10.889325 BFGS: 52 14:21:40 -70.885918 10.863320 BFGS: 53 14:21:40 -71.165994 10.738572 BFGS: 54 14:21:40 -71.461878 10.512375 BFGS: 55 14:21:41 -71.772214 10.179988 BFGS: 56 14:21:41 -72.093502 9.746902 BFGS: 57 14:21:41 -72.423124 9.204082 BFGS: 58 14:21:41 -72.756016 8.548341 BFGS: 59 14:21:42 -73.085517 7.776140 BFGS: 60 14:21:42 -73.403353 6.884695 BFGS: 61 14:21:42 -73.698921 5.870224 BFGS: 62 14:21:42 -73.960957 4.715050 BFGS: 63 14:21:42 -74.172913 3.475235 BFGS: 64 14:21:42 -74.325972 2.113250 BFGS: 65 14:21:43 -74.406545 0.627230 BFGS: 66 14:21:43 -74.415380 0.066564 BFGS: 67 14:21:43 -74.415525 0.028954 BFGS: 68 14:21:43 -74.415557 0.002320 BFGS: 69 14:21:43 -74.415557 0.000458 BFGS: 70 14:21:43 -74.415557 0.000384 BFGS: 71 14:21:43 -74.415557 0.000348 BFGS: 72 14:21:44 -74.415557 0.000142 BFGS: 73 14:21:44 -74.415557 0.000022 BFGS: 74 14:21:44 -74.415557 0.000002 BFGS: 75 14:21:44 -74.415557 0.000000 BFGS: 76 14:21:45 -74.415557 0.000000 Minimization converged after 76 steps. Maximum force component: 4.6604408356215065e-09 eV/Angstrom Maximum stress component: 1.0206828684809381e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.40527465e-33 8.90207619e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 8.17911273e-32 7.91856233e-01] [0.00000000e+00 0.00000000e+00 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([[2.784220434434751, 1.1028999304514228e-16, 3.0346437348815124e-16], [-1.3921102172173756, 2.4112056259562404, -8.39145382592538e-17], [1.7936630196258933e-15, 3.303253681054506e-16, 17.974605632991288]]) forces = [[ 1.90656480e-32 -6.60453421e-32 2.20454983e-49] [-3.05050368e-32 -5.28362737e-32 1.57549596e-30] [-3.05050368e-32 -5.28362737e-32 -4.81095227e-48] [-4.65059338e-25 -8.56464874e-26 -4.66044084e-09] [ 4.65059216e-25 8.56469101e-26 4.66044084e-09] [-4.65059460e-25 -8.56464874e-26 -4.66044084e-09] [ 4.65059216e-25 8.56469101e-26 4.66044084e-09] [-4.65059460e-25 -8.56464874e-26 -4.66044084e-09] [ 4.65059338e-25 8.56469101e-26 4.66044084e-09]] stress = [-4.84333561e-11 -4.84333561e-11 -1.02068287e-10 1.70700069e-25 -2.73189233e-25 -1.70157208e-26] energy per atom = -8.268395193391797 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0