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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 -2.150359 30.4825 BFGS: 1 17:13:42 -4.777387 25.9146 BFGS: 2 17:13:42 -6.873339 21.8016 BFGS: 3 17:13:42 -8.532643 18.1141 BFGS: 4 17:13:42 -9.832761 14.8255 BFGS: 5 17:13:42 -10.837255 11.9127 BFGS: 6 17:13:42 -11.598693 9.3555 BFGS: 7 17:13:42 -12.161074 7.1354 BFGS: 8 17:13:42 -12.561774 5.2346 BFGS: 9 17:13:42 -12.833050 3.6352 BFGS: 10 17:13:42 -13.003236 2.3193 BFGS: 11 17:13:42 -13.097813 1.2698 BFGS: 12 17:13:42 -13.140808 0.4755 BFGS: 13 17:13:42 -13.155373 0.5709 BFGS: 14 17:13:42 -13.169518 0.7358 BFGS: 15 17:13:42 -13.190750 0.8556 BFGS: 16 17:13:42 -13.214940 0.9229 BFGS: 17 17:13:42 -13.241259 0.9627 BFGS: 18 17:13:42 -13.270779 0.9788 BFGS: 19 17:13:42 -13.304905 0.9709 BFGS: 20 17:13:42 -13.344393 0.9410 BFGS: 21 17:13:42 -13.389651 0.8926 BFGS: 22 17:13:42 -13.441027 0.8299 BFGS: 23 17:13:42 -13.498976 0.7574 BFGS: 24 17:13:42 -13.564081 0.6803 BFGS: 25 17:13:42 -13.636932 0.9513 BFGS: 26 17:13:42 -13.717850 1.2170 BFGS: 27 17:13:43 -13.806528 1.4512 BFGS: 28 17:13:43 -13.901806 1.6338 BFGS: 29 17:13:43 -14.001874 1.7593 BFGS: 30 17:13:43 -14.104979 1.8411 BFGS: 31 17:13:43 -14.210103 1.9008 BFGS: 32 17:13:43 -14.316925 1.9505 BFGS: 33 17:13:43 -14.425336 1.9922 BFGS: 34 17:13:43 -14.535200 2.0260 BFGS: 35 17:13:43 -14.646353 2.0529 BFGS: 36 17:13:43 -14.758628 2.0742 BFGS: 37 17:13:43 -14.871875 2.0913 BFGS: 38 17:13:43 -14.985961 2.1053 BFGS: 39 17:13:43 -15.100763 2.1168 BFGS: 40 17:13:43 -15.216157 2.1260 BFGS: 41 17:13:43 -15.332013 2.1330 BFGS: 42 17:13:43 -15.448191 2.1378 BFGS: 43 17:13:43 -15.564543 2.1404 BFGS: 44 17:13:43 -15.680909 2.1407 BFGS: 45 17:13:43 -15.797121 2.1386 BFGS: 46 17:13:43 -15.912998 2.1340 BFGS: 47 17:13:43 -16.028350 2.1269 BFGS: 48 17:13:43 -16.142983 2.1171 BFGS: 49 17:13:43 -16.256699 2.1046 BFGS: 50 17:13:43 -16.369296 2.0893 BFGS: 51 17:13:43 -16.480569 2.0711 BFGS: 52 17:13:43 -16.590315 2.0500 BFGS: 53 17:13:43 -16.698331 2.0258 BFGS: 54 17:13:43 -16.804419 1.9986 BFGS: 55 17:13:43 -16.908382 1.9683 BFGS: 56 17:13:43 -17.010035 1.9350 BFGS: 57 17:13:43 -17.109196 1.8985 BFGS: 58 17:13:43 -17.205697 1.8590 BFGS: 59 17:13:43 -17.299379 1.8164 BFGS: 60 17:13:43 -17.390094 1.7709 BFGS: 61 17:13:43 -17.477710 1.7224 BFGS: 62 17:13:43 -17.562107 1.6710 BFGS: 63 17:13:43 -17.643180 1.6168 BFGS: 64 17:13:43 -17.720839 1.5600 BFGS: 65 17:13:43 -17.795008 1.5006 BFGS: 66 17:13:43 -17.865624 1.4388 BFGS: 67 17:13:43 -17.932640 1.3747 BFGS: 68 17:13:43 -17.996020 1.3084 BFGS: 69 17:13:43 -18.055740 1.2401 BFGS: 70 17:13:43 -18.111788 1.1700 BFGS: 71 17:13:43 -18.164159 1.0982 BFGS: 72 17:13:43 -18.212857 1.0249 BFGS: 73 17:13:43 -18.257895 0.9502 BFGS: 74 17:13:43 -18.299286 0.8744 BFGS: 75 17:13:43 -18.337052 0.7975 BFGS: 76 17:13:43 -18.371213 0.7197 BFGS: 77 17:13:43 -18.401793 0.6412 BFGS: 78 17:13:43 -18.428814 0.5621 BFGS: 79 17:13:43 -18.452296 0.4825 BFGS: 80 17:13:43 -18.472257 0.4025 BFGS: 81 17:13:43 -18.488708 0.3223 BFGS: 82 17:13:43 -18.501653 0.2568 BFGS: 83 17:13:43 -18.511084 0.2184 BFGS: 84 17:13:43 -18.516971 0.1672 BFGS: 85 17:13:43 -18.519212 0.0988 BFGS: 86 17:13:43 -18.519503 0.0734 BFGS: 87 17:13:43 -18.519970 0.0079 BFGS: 88 17:13:43 -18.519998 0.0023 BFGS: 89 17:13:43 -18.519999 0.0003 BFGS: 90 17:13:43 -18.519999 0.0000 BFGS: 91 17:13:43 -18.519999 0.0000 BFGS: 92 17:13:43 -18.519999 0.0000 Minimization converged after 92 steps. Maximum force component: 4.733487652259117e-31 eV/Angstrom Maximum stress component: 2.488639215418733e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[1.09284516e-32 0.00000000e+00 1.16024460e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.76081230e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.840261416677877, -2.410488527354579e-35, -1.1313891498727975e-34], [1.7658134138565642e-35, 3.8402614166778637, 2.0676140364379132e-16], [-1.3713488505513553e-34, 4.757329556363211e-17, 5.430949777337652]]) forces = [[-9.46697530e-32 5.94231301e-67 2.78908959e-66] [-9.46697530e-32 1.89339506e-31 2.67766497e-31] [ 4.73348765e-31 1.89339506e-31 2.67766497e-31] [ 2.84009259e-31 3.51831684e-48 4.01649746e-31]] stress = [-3.05164941e-11 -3.05164941e-11 -2.48863922e-10 5.39064392e-26 1.17973793e-44 -2.37249302e-60] energy per atom = -4.6299997999116735 =============================================== 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.