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 16:23:26 -2.150359 30.482454 BFGS: 1 16:23:26 -4.777387 25.914552 BFGS: 2 16:23:26 -6.873339 21.801631 BFGS: 3 16:23:26 -8.532643 18.114099 BFGS: 4 16:23:26 -9.832761 14.825476 BFGS: 5 16:23:27 -10.837255 11.912713 BFGS: 6 16:23:27 -11.598693 9.355531 BFGS: 7 16:23:27 -12.161074 7.135419 BFGS: 8 16:23:27 -12.561774 5.234591 BFGS: 9 16:23:27 -12.833050 3.635215 BFGS: 10 16:23:27 -13.003236 2.319281 BFGS: 11 16:23:27 -13.097813 1.269818 BFGS: 12 16:23:27 -13.140808 0.475504 BFGS: 13 16:23:27 -13.155373 0.570898 BFGS: 14 16:23:27 -13.169518 0.735753 BFGS: 15 16:23:27 -13.190750 0.855607 BFGS: 16 16:23:27 -13.214940 0.922887 BFGS: 17 16:23:27 -13.241259 0.962727 BFGS: 18 16:23:27 -13.270779 0.978813 BFGS: 19 16:23:27 -13.304905 0.970857 BFGS: 20 16:23:27 -13.344393 0.940979 BFGS: 21 16:23:27 -13.389651 0.892610 BFGS: 22 16:23:27 -13.441027 0.829860 BFGS: 23 16:23:27 -13.498976 0.757373 BFGS: 24 16:23:27 -13.564081 0.680277 BFGS: 25 16:23:27 -13.636932 0.951251 BFGS: 26 16:23:27 -13.717850 1.217047 BFGS: 27 16:23:27 -13.806528 1.451165 BFGS: 28 16:23:27 -13.901806 1.633826 BFGS: 29 16:23:27 -14.001874 1.759302 BFGS: 30 16:23:27 -14.104979 1.841094 BFGS: 31 16:23:27 -14.210103 1.900812 BFGS: 32 16:23:27 -14.316925 1.950521 BFGS: 33 16:23:27 -14.425336 1.992175 BFGS: 34 16:23:27 -14.535200 2.026020 BFGS: 35 16:23:27 -14.646353 2.052925 BFGS: 36 16:23:27 -14.758628 2.074224 BFGS: 37 16:23:27 -14.871875 2.091311 BFGS: 38 16:23:27 -14.985961 2.105281 BFGS: 39 16:23:27 -15.100763 2.116763 BFGS: 40 16:23:27 -15.216157 2.125999 BFGS: 41 16:23:27 -15.332013 2.133034 BFGS: 42 16:23:27 -15.448191 2.137848 BFGS: 43 16:23:27 -15.564543 2.140406 BFGS: 44 16:23:27 -15.680909 2.140668 BFGS: 45 16:23:27 -15.797121 2.138571 BFGS: 46 16:23:27 -15.912998 2.134013 BFGS: 47 16:23:27 -16.028350 2.126899 BFGS: 48 16:23:27 -16.142983 2.117134 BFGS: 49 16:23:27 -16.256699 2.104632 BFGS: 50 16:23:27 -16.369296 2.089314 BFGS: 51 16:23:27 -16.480569 2.071108 BFGS: 52 16:23:27 -16.590315 2.049951 BFGS: 53 16:23:27 -16.698331 2.025791 BFGS: 54 16:23:27 -16.804419 1.998588 BFGS: 55 16:23:27 -16.908382 1.968314 BFGS: 56 16:23:27 -17.010035 1.934954 BFGS: 57 16:23:27 -17.109196 1.898508 BFGS: 58 16:23:27 -17.205697 1.858989 BFGS: 59 16:23:27 -17.299379 1.816426 BFGS: 60 16:23:27 -17.390094 1.770863 BFGS: 61 16:23:27 -17.477710 1.722361 BFGS: 62 16:23:27 -17.562107 1.670991 BFGS: 63 16:23:27 -17.643180 1.616844 BFGS: 64 16:23:27 -17.720839 1.560020 BFGS: 65 16:23:27 -17.795008 1.500635 BFGS: 66 16:23:27 -17.865624 1.438815 BFGS: 67 16:23:27 -17.932640 1.374696 BFGS: 68 16:23:27 -17.996020 1.308422 BFGS: 69 16:23:27 -18.055740 1.240147 BFGS: 70 16:23:27 -18.111788 1.170027 BFGS: 71 16:23:27 -18.164159 1.098225 BFGS: 72 16:23:27 -18.212857 1.024904 BFGS: 73 16:23:27 -18.257895 0.950230 BFGS: 74 16:23:27 -18.299286 0.874365 BFGS: 75 16:23:27 -18.337052 0.797469 BFGS: 76 16:23:27 -18.371213 0.719695 BFGS: 77 16:23:27 -18.401793 0.641189 BFGS: 78 16:23:27 -18.428814 0.562086 BFGS: 79 16:23:27 -18.452296 0.482504 BFGS: 80 16:23:27 -18.472257 0.402539 BFGS: 81 16:23:27 -18.488708 0.322255 BFGS: 82 16:23:27 -18.501653 0.256849 BFGS: 83 16:23:27 -18.511084 0.218417 BFGS: 84 16:23:27 -18.516971 0.167222 BFGS: 85 16:23:27 -18.519212 0.098781 BFGS: 86 16:23:27 -18.519503 0.073357 BFGS: 87 16:23:27 -18.519970 0.007872 BFGS: 88 16:23:27 -18.519998 0.002305 BFGS: 89 16:23:27 -18.519999 0.000296 BFGS: 90 16:23:27 -18.519999 0.000020 BFGS: 91 16:23:27 -18.519999 0.000000 BFGS: 92 16:23:27 -18.519999 0.000000 Minimization converged after 92 steps. Maximum force component: 5.35532994695054e-31 eV/Angstrom Maximum stress component: 2.4886419053176056e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.39484688e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.62698190e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.8402614166778655, 1.1712069691680193e-35, 8.83639453049785e-36], [9.436803227918593e-36, 3.8402614166778735, 7.772457857562907e-17], [6.565818872884471e-38, 3.1046953856773963e-17, 5.430949777337651]]) forces = [[ 2.07090085e-32 -3.06146602e-48 -5.35532995e-31] [-9.46697530e-32 9.46697530e-32 -4.01649746e-31] [ 1.89339506e-31 9.46697530e-32 -2.67766497e-31] [ 2.01173225e-31 4.73348765e-32 2.67766497e-31]] stress = [-3.05168645e-11 -3.05168645e-11 -2.48864191e-10 1.69402602e-27 1.47748776e-34 7.22693134e-63] 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.