element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:13:42 -2.013999 28.5495 BFGS: 1 17:13:42 -4.474441 24.2712 BFGS: 2 17:13:42 -6.443216 20.4066 BFGS: 3 17:13:42 -8.004641 16.9330 BFGS: 4 17:13:42 -9.228741 13.8299 BFGS: 5 17:13:42 -10.173714 11.0793 BFGS: 6 17:13:42 -10.888295 8.6645 BFGS: 7 17:13:42 -11.413742 6.5698 BFGS: 8 17:13:42 -11.785444 4.7795 BFGS: 9 17:13:42 -12.034184 3.2769 BFGS: 10 17:13:42 -12.187170 2.0452 BFGS: 11 17:13:42 -12.269052 1.0684 BFGS: 12 17:13:42 -12.303500 0.3736 BFGS: 13 17:13:42 -12.313983 0.5546 BFGS: 14 17:13:42 -12.330722 0.7298 BFGS: 15 17:13:42 -12.351328 0.8294 BFGS: 16 17:13:42 -12.374789 0.8840 BFGS: 17 17:13:42 -12.400133 0.9157 BFGS: 18 17:13:42 -12.428526 0.9260 BFGS: 19 17:13:42 -12.461195 0.9146 BFGS: 20 17:13:42 -12.498806 0.8836 BFGS: 21 17:13:42 -12.541733 0.8359 BFGS: 22 17:13:42 -12.590311 0.7753 BFGS: 23 17:13:42 -12.644983 0.7060 BFGS: 24 17:13:42 -12.706311 0.6434 BFGS: 25 17:13:42 -12.774859 0.9009 BFGS: 26 17:13:42 -12.850926 1.1495 BFGS: 27 17:13:42 -12.934217 1.3678 BFGS: 28 17:13:42 -13.023628 1.5373 BFGS: 29 17:13:42 -13.117463 1.6535 BFGS: 30 17:13:42 -13.214097 1.7294 BFGS: 31 17:13:42 -13.312606 1.7852 BFGS: 32 17:13:42 -13.412704 1.8318 BFGS: 33 17:13:42 -13.514290 1.8708 BFGS: 34 17:13:43 -13.617237 1.9026 BFGS: 35 17:13:43 -13.721388 1.9278 BFGS: 36 17:13:43 -13.826588 1.9477 BFGS: 37 17:13:43 -13.932696 1.9637 BFGS: 38 17:13:43 -14.039584 1.9768 BFGS: 39 17:13:43 -14.147138 1.9875 BFGS: 40 17:13:43 -14.255241 1.9961 BFGS: 41 17:13:43 -14.363769 2.0027 BFGS: 42 17:13:43 -14.472593 2.0071 BFGS: 43 17:13:43 -14.581571 2.0094 BFGS: 44 17:13:43 -14.690555 2.0096 BFGS: 45 17:13:43 -14.799386 2.0075 BFGS: 46 17:13:43 -14.907892 2.0032 BFGS: 47 17:13:43 -15.015898 1.9964 BFGS: 48 17:13:43 -15.123220 1.9871 BFGS: 49 17:13:43 -15.229674 1.9753 BFGS: 50 17:13:43 -15.335068 1.9608 BFGS: 51 17:13:43 -15.439213 1.9436 BFGS: 52 17:13:43 -15.541917 1.9236 BFGS: 53 17:13:43 -15.642992 1.9007 BFGS: 54 17:13:43 -15.742251 1.8751 BFGS: 55 17:13:43 -15.839512 1.8465 BFGS: 56 17:13:43 -15.934601 1.8151 BFGS: 57 17:13:43 -16.027350 1.7807 BFGS: 58 17:13:43 -16.117602 1.7435 BFGS: 59 17:13:43 -16.205207 1.7034 BFGS: 60 17:13:43 -16.290031 1.6604 BFGS: 61 17:13:43 -16.371949 1.6148 BFGS: 62 17:13:43 -16.450852 1.5664 BFGS: 63 17:13:43 -16.526641 1.5155 BFGS: 64 17:13:43 -16.599233 1.4620 BFGS: 65 17:13:43 -16.668559 1.4062 BFGS: 66 17:13:43 -16.734560 1.3480 BFGS: 67 17:13:43 -16.797193 1.2877 BFGS: 68 17:13:43 -16.856426 1.2254 BFGS: 69 17:13:43 -16.912236 1.1613 BFGS: 70 17:13:43 -16.964612 1.0954 BFGS: 71 17:13:43 -17.013551 1.0279 BFGS: 72 17:13:43 -17.059057 0.9591 BFGS: 73 17:13:43 -17.101139 0.8890 BFGS: 74 17:13:43 -17.139812 0.8177 BFGS: 75 17:13:43 -17.175094 0.7455 BFGS: 76 17:13:43 -17.207005 0.6725 BFGS: 77 17:13:43 -17.235565 0.5989 BFGS: 78 17:13:43 -17.260795 0.5247 BFGS: 79 17:13:43 -17.282712 0.4500 BFGS: 80 17:13:43 -17.301332 0.3750 BFGS: 81 17:13:43 -17.316663 0.2997 BFGS: 82 17:13:43 -17.328708 0.2406 BFGS: 83 17:13:43 -17.337458 0.2038 BFGS: 84 17:13:43 -17.342881 0.1550 BFGS: 85 17:13:43 -17.344876 0.0915 BFGS: 86 17:13:43 -17.345145 0.0677 BFGS: 87 17:13:43 -17.345572 0.0074 BFGS: 88 17:13:43 -17.345598 0.0022 BFGS: 89 17:13:43 -17.345600 0.0003 BFGS: 90 17:13:43 -17.345600 0.0000 BFGS: 91 17:13:43 -17.345600 0.0000 BFGS: 92 17:13:43 -17.345600 0.0000 Minimization converged after 92 steps. Maximum force component: 8.165266200149844e-31 eV/Angstrom Maximum stress component: 2.456679630001658e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[3.67668992e-33 0.00000000e+00 2.86509208e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.840261416679217, -1.4039980190124709e-35, -4.624575481077394e-37], [2.480621789558141e-35, 3.840261416679225, 1.0764404346129797e-17], [-5.581309777257622e-37, 1.1448045588468257e-17, 5.430949777282308]]) forces = [[-1.89339506e-31 -8.16526620e-31 1.33883249e-31] [ 2.84009259e-31 -4.73348765e-32 -1.32681527e-49] [-4.73348765e-31 -3.19510417e-31 -8.95600310e-49] [-9.46697530e-32 2.84009259e-31 1.33883249e-31]] stress = [-3.12968425e-11 -3.12968425e-11 -2.45667963e-10 1.98242097e-26 7.38743882e-35 -5.62358223e-51] energy per atom = -4.336399999917268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI4_141_a, while relaxed is A_cF8_227_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.