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 15:20:32 -48.066067 7.772331 BFGS: 1 15:20:32 -49.646698 7.770532 BFGS: 2 15:20:32 -51.050083 7.681688 BFGS: 3 15:20:32 -52.302197 7.521804 BFGS: 4 15:20:32 -53.430225 7.322263 BFGS: 5 15:20:32 -54.453436 7.056357 BFGS: 6 15:20:32 -55.391522 6.750050 BFGS: 7 15:20:32 -56.259964 6.426761 BFGS: 8 15:20:32 -57.071711 6.065463 BFGS: 9 15:20:33 -57.836569 5.687267 BFGS: 10 15:20:33 -58.562976 5.298960 BFGS: 11 15:20:33 -59.257528 4.907208 BFGS: 12 15:20:33 -59.924935 4.517017 BFGS: 13 15:20:33 -60.568040 4.133548 BFGS: 14 15:20:33 -61.187660 3.763669 BFGS: 15 15:20:33 -61.783273 3.401885 BFGS: 16 15:20:33 -62.350865 3.053866 BFGS: 17 15:20:33 -62.885629 2.719847 BFGS: 18 15:20:33 -63.381878 2.505760 BFGS: 19 15:20:33 -63.832939 2.469759 BFGS: 20 15:20:33 -64.233220 2.348215 BFGS: 21 15:20:33 -64.579347 2.142111 BFGS: 22 15:20:33 -64.871390 1.862062 BFGS: 23 15:20:33 -65.113765 1.678830 BFGS: 24 15:20:33 -65.316465 2.255489 BFGS: 25 15:20:33 -65.494993 2.774193 BFGS: 26 15:20:33 -65.662214 3.258083 BFGS: 27 15:20:33 -65.831010 3.691083 BFGS: 28 15:20:33 -66.006795 4.086384 BFGS: 29 15:20:33 -66.191493 4.459031 BFGS: 30 15:20:33 -66.385416 4.815924 BFGS: 31 15:20:33 -66.587044 5.164688 BFGS: 32 15:20:33 -66.792027 5.505446 BFGS: 33 15:20:33 -66.998001 5.838287 BFGS: 34 15:20:33 -67.204694 6.163033 BFGS: 35 15:20:33 -67.412096 6.481676 BFGS: 36 15:20:33 -67.619198 6.796560 BFGS: 37 15:20:33 -67.823608 7.093351 BFGS: 38 15:20:33 -68.024445 7.368231 BFGS: 39 15:20:34 -68.221032 7.616945 BFGS: 40 15:20:34 -68.413061 7.832517 BFGS: 41 15:20:34 -68.602221 8.010400 BFGS: 42 15:20:34 -68.788266 8.159368 BFGS: 43 15:20:34 -68.971126 8.261353 BFGS: 44 15:20:34 -69.152922 8.702003 BFGS: 45 15:20:34 -69.336275 9.220500 BFGS: 46 15:20:34 -69.524106 9.685698 BFGS: 47 15:20:34 -69.719363 10.086684 BFGS: 48 15:20:34 -69.924804 10.414153 BFGS: 49 15:20:35 -70.142670 10.660700 BFGS: 50 15:20:35 -70.375126 10.819686 BFGS: 51 15:20:35 -70.622312 10.889325 BFGS: 52 15:20:35 -70.885918 10.863320 BFGS: 53 15:20:35 -71.165994 10.738572 BFGS: 54 15:20:35 -71.461878 10.512375 BFGS: 55 15:20:35 -71.772214 10.179988 BFGS: 56 15:20:35 -72.093502 9.746902 BFGS: 57 15:20:35 -72.423124 9.204082 BFGS: 58 15:20:35 -72.756016 8.548341 BFGS: 59 15:20:35 -73.085517 7.776140 BFGS: 60 15:20:35 -73.403353 6.884695 BFGS: 61 15:20:35 -73.698921 5.870224 BFGS: 62 15:20:35 -73.960957 4.715050 BFGS: 63 15:20:35 -74.172913 3.475235 BFGS: 64 15:20:35 -74.325972 2.113250 BFGS: 65 15:20:35 -74.406545 0.627230 BFGS: 66 15:20:35 -74.415380 0.066564 BFGS: 67 15:20:35 -74.415525 0.028954 BFGS: 68 15:20:35 -74.415557 0.002320 BFGS: 69 15:20:35 -74.415557 0.000458 BFGS: 70 15:20:35 -74.415557 0.000384 BFGS: 71 15:20:35 -74.415557 0.000348 BFGS: 72 15:20:35 -74.415557 0.000142 BFGS: 73 15:20:36 -74.415557 0.000022 BFGS: 74 15:20:36 -74.415557 0.000002 BFGS: 75 15:20:36 -74.415557 0.000000 BFGS: 76 15:20:36 -74.415557 0.000000 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