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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== 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 17:15:00 -14.770318 0.3650 BFGS: 1 17:15:00 -14.773267 0.3668 BFGS: 2 17:15:00 -14.798890 0.4019 BFGS: 3 17:15:00 -14.822596 0.4732 BFGS: 4 17:15:00 -14.847409 0.5823 BFGS: 5 17:15:00 -14.875901 0.7248 BFGS: 6 17:15:00 -14.910483 0.8944 BFGS: 7 17:15:00 -14.953220 1.0842 BFGS: 8 17:15:00 -15.005676 1.2866 BFGS: 9 17:15:00 -15.068831 1.4939 BFGS: 10 17:15:00 -15.143065 1.6982 BFGS: 11 17:15:00 -15.228182 1.8918 BFGS: 12 17:15:00 -16.567521 0.3493 BFGS: 13 17:15:00 -16.574910 0.3989 BFGS: 14 17:15:00 -16.600864 0.5393 BFGS: 15 17:15:00 -16.630301 0.6555 BFGS: 16 17:15:00 -16.662051 0.7454 BFGS: 17 17:15:00 -16.694911 0.8092 BFGS: 18 17:15:00 -16.728261 0.8451 BFGS: 19 17:15:00 -16.796788 0.5163 BFGS: 20 17:15:00 -16.813913 0.5169 BFGS: 21 17:15:00 -16.834094 0.5166 BFGS: 22 17:15:00 -16.854294 0.5154 BFGS: 23 17:15:00 -16.874477 0.5135 BFGS: 24 17:15:00 -16.894612 0.5111 BFGS: 25 17:15:00 -16.914673 0.5082 BFGS: 26 17:15:00 -16.934640 0.5051 BFGS: 27 17:15:00 -16.954497 0.5018 BFGS: 28 17:15:00 -16.974235 0.4984 BFGS: 29 17:15:00 -16.993848 0.4952 BFGS: 30 17:15:00 -17.013336 0.4920 BFGS: 31 17:15:00 -17.032706 0.4892 BFGS: 32 17:15:00 -17.051968 0.4868 BFGS: 33 17:15:00 -17.071139 0.4849 BFGS: 34 17:15:00 -17.090244 0.4836 BFGS: 35 17:15:00 -17.109310 0.4830 BFGS: 36 17:15:00 -17.128388 0.4832 BFGS: 37 17:15:00 -17.147537 0.4842 BFGS: 38 17:15:00 -17.166814 0.4861 BFGS: 39 17:15:00 -17.186282 0.4888 BFGS: 40 17:15:00 -17.206006 0.4925 BFGS: 41 17:15:00 -17.226053 0.4971 BFGS: 42 17:15:00 -17.246491 0.5028 BFGS: 43 17:15:00 -17.267390 0.5095 BFGS: 44 17:15:00 -17.288824 0.5173 BFGS: 45 17:15:00 -17.310865 0.5262 BFGS: 46 17:15:00 -17.333587 0.5363 BFGS: 47 17:15:00 -17.357067 0.5475 BFGS: 48 17:15:00 -17.381380 0.5600 BFGS: 49 17:15:00 -17.406603 0.5736 BFGS: 50 17:15:00 -17.432811 0.5884 BFGS: 51 17:15:00 -17.460077 0.6042 BFGS: 52 17:15:00 -17.488471 0.6212 BFGS: 53 17:15:00 -17.518059 0.6390 BFGS: 54 17:15:00 -17.548895 0.6576 BFGS: 55 17:15:00 -17.581027 0.6767 BFGS: 56 17:15:00 -17.614483 0.6962 BFGS: 57 17:15:00 -17.649277 0.7157 BFGS: 58 17:15:00 -17.685400 0.7349 BFGS: 59 17:15:00 -17.722816 0.7534 BFGS: 60 17:15:00 -17.761460 0.7707 BFGS: 61 17:15:00 -17.801234 0.7864 BFGS: 62 17:15:00 -17.842009 0.8000 BFGS: 63 17:15:00 -17.883616 0.8109 BFGS: 64 17:15:00 -17.925854 0.8188 BFGS: 65 17:15:00 -17.968490 0.8230 BFGS: 66 17:15:00 -18.011263 0.8231 BFGS: 67 17:15:00 -18.053888 0.8189 BFGS: 68 17:15:00 -18.096060 0.8099 BFGS: 69 17:15:00 -18.137471 0.7959 BFGS: 70 17:15:00 -18.177812 0.7768 BFGS: 71 17:15:00 -18.216786 0.7527 BFGS: 72 17:15:00 -18.254117 0.7235 BFGS: 73 17:15:00 -18.289551 0.6895 BFGS: 74 17:15:00 -18.322868 0.6512 BFGS: 75 17:15:00 -18.353878 0.6088 BFGS: 76 17:15:00 -18.382431 0.5628 BFGS: 77 17:15:00 -18.408406 0.5137 BFGS: 78 17:15:00 -18.431717 0.4620 BFGS: 79 17:15:00 -18.452309 0.4083 BFGS: 80 17:15:00 -18.470148 0.3530 BFGS: 81 17:15:00 -18.485226 0.2966 BFGS: 82 17:15:00 -18.497551 0.2395 BFGS: 83 17:15:00 -18.507145 0.1821 BFGS: 84 17:15:00 -18.514040 0.1246 BFGS: 85 17:15:00 -18.518275 0.0671 BFGS: 86 17:15:00 -18.519885 0.0365 BFGS: 87 17:15:00 -18.519937 0.0264 BFGS: 88 17:15:00 -18.519987 0.0085 BFGS: 89 17:15:00 -18.519998 0.0014 BFGS: 90 17:15:00 -18.520000 0.0003 BFGS: 91 17:15:00 -18.520000 0.0001 BFGS: 92 17:15:00 -18.520000 0.0000 BFGS: 93 17:15:00 -18.520000 0.0000 BFGS: 94 17:15:00 -18.520000 0.0000 Minimization converged after 94 steps. Maximum force component: 7.577220449004423e-31 eV/Angstrom Maximum stress component: 2.2707758322985905e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.31266459e-33 1.55866655e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.03280367e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.8421072200968216, -1.8620761803015543e-36, 6.864739609970948e-40], [-3.4423532059623848e-37, 3.8421072200968283, 5.3429177813142016e-17], [-7.83154068248084e-37, 5.1768293806477005e-17, 5.433560138643083]]) forces = [[-2.60466953e-31 7.57722045e-31 1.05370474e-47] [ 2.36788139e-31 2.84145767e-31 -1.33947599e-31] [ 7.10364417e-31 -9.47152556e-32 1.33947599e-31] [ 2.84145767e-31 4.73576278e-31 2.34408298e-31]] stress = [-9.13046192e-12 -9.13046192e-12 -2.27077583e-11 1.47047453e-27 5.22986541e-48 -2.69081877e-64] energy per atom = -4.6299999275574475 =============================================== 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.