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 09:47:52 -2.013999 28.549486 BFGS: 1 09:47:52 -4.474441 24.271246 BFGS: 2 09:47:52 -6.443216 20.406584 BFGS: 3 09:47:52 -8.004641 16.932968 BFGS: 4 09:47:52 -9.228741 13.829935 BFGS: 5 09:47:52 -10.173714 11.079291 BFGS: 6 09:47:52 -10.888295 8.664504 BFGS: 7 09:47:52 -11.413742 6.569836 BFGS: 8 09:47:52 -11.785444 4.779465 BFGS: 9 09:47:52 -12.034184 3.276913 BFGS: 10 09:47:52 -12.187170 2.045175 BFGS: 11 09:47:52 -12.269052 1.068414 BFGS: 12 09:47:52 -12.303500 0.373564 BFGS: 13 09:47:52 -12.313983 0.554565 BFGS: 14 09:47:52 -12.330722 0.729845 BFGS: 15 09:47:52 -12.351328 0.829375 BFGS: 16 09:47:52 -12.374789 0.884040 BFGS: 17 09:47:52 -12.400133 0.915700 BFGS: 18 09:47:52 -12.428526 0.925974 BFGS: 19 09:47:52 -12.461195 0.914643 BFGS: 20 09:47:52 -12.498806 0.883597 BFGS: 21 09:47:52 -12.541733 0.835904 BFGS: 22 09:47:52 -12.590311 0.775280 BFGS: 23 09:47:52 -12.644983 0.705981 BFGS: 24 09:47:52 -12.706311 0.643387 BFGS: 25 09:47:52 -12.774859 0.900914 BFGS: 26 09:47:52 -12.850926 1.149538 BFGS: 27 09:47:52 -12.934217 1.367753 BFGS: 28 09:47:52 -13.023628 1.537339 BFGS: 29 09:47:52 -13.117463 1.653512 BFGS: 30 09:47:52 -13.214097 1.729413 BFGS: 31 09:47:52 -13.312606 1.785212 BFGS: 32 09:47:52 -13.412704 1.831801 BFGS: 33 09:47:52 -13.514290 1.870842 BFGS: 34 09:47:52 -13.617237 1.902559 BFGS: 35 09:47:52 -13.721388 1.927768 BFGS: 36 09:47:52 -13.826588 1.947719 BFGS: 37 09:47:52 -13.932696 1.963719 BFGS: 38 09:47:52 -14.039584 1.976790 BFGS: 39 09:47:52 -14.147138 1.987518 BFGS: 40 09:47:52 -14.255241 1.996131 BFGS: 41 09:47:52 -14.363769 2.002670 BFGS: 42 09:47:52 -14.472593 2.007117 BFGS: 43 09:47:52 -14.581571 2.009441 BFGS: 44 09:47:52 -14.690555 2.009605 BFGS: 45 09:47:52 -14.799386 2.007548 BFGS: 46 09:47:52 -14.907892 2.003174 BFGS: 47 09:47:52 -15.015898 1.996393 BFGS: 48 09:47:52 -15.123220 1.987118 BFGS: 49 09:47:52 -15.229674 1.975268 BFGS: 50 09:47:52 -15.335068 1.960768 BFGS: 51 09:47:52 -15.439213 1.943551 BFGS: 52 09:47:52 -15.541917 1.923560 BFGS: 53 09:47:52 -15.642992 1.900745 BFGS: 54 09:47:52 -15.742251 1.875071 BFGS: 55 09:47:52 -15.839512 1.846511 BFGS: 56 09:47:52 -15.934601 1.815052 BFGS: 57 09:47:52 -16.027350 1.780696 BFGS: 58 09:47:52 -16.117602 1.743455 BFGS: 59 09:47:52 -16.205207 1.703358 BFGS: 60 09:47:52 -16.290031 1.660448 BFGS: 61 09:47:52 -16.371949 1.614781 BFGS: 62 09:47:52 -16.450852 1.566428 BFGS: 63 09:47:52 -16.526641 1.515472 BFGS: 64 09:47:52 -16.599233 1.462012 BFGS: 65 09:47:52 -16.668559 1.406154 BFGS: 66 09:47:52 -16.734560 1.348020 BFGS: 67 09:47:52 -16.797193 1.287736 BFGS: 68 09:47:52 -16.856426 1.225441 BFGS: 69 09:47:52 -16.912236 1.161277 BFGS: 70 09:47:52 -16.964612 1.095394 BFGS: 71 09:47:52 -17.013551 1.027943 BFGS: 72 09:47:52 -17.059057 0.959079 BFGS: 73 09:47:52 -17.101139 0.888957 BFGS: 74 09:47:52 -17.139812 0.817729 BFGS: 75 09:47:52 -17.175094 0.745545 BFGS: 76 09:47:52 -17.207005 0.672550 BFGS: 77 09:47:52 -17.235565 0.598880 BFGS: 78 09:47:52 -17.260795 0.524660 BFGS: 79 09:47:52 -17.282712 0.450001 BFGS: 80 09:47:52 -17.301332 0.374993 BFGS: 81 09:47:52 -17.316663 0.299694 BFGS: 82 09:47:52 -17.328708 0.240617 BFGS: 83 09:47:52 -17.337458 0.203838 BFGS: 84 09:47:52 -17.342881 0.154966 BFGS: 85 09:47:52 -17.344876 0.091497 BFGS: 86 09:47:52 -17.345145 0.067675 BFGS: 87 09:47:52 -17.345572 0.007408 BFGS: 88 09:47:52 -17.345598 0.002170 BFGS: 89 09:47:52 -17.345600 0.000283 BFGS: 90 09:47:52 -17.345600 0.000020 BFGS: 91 09:47:52 -17.345600 0.000000 BFGS: 92 09:47:52 -17.345600 0.000000 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.