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: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 17:14:59 -11.072622 9.8065 BFGS: 1 17:14:59 -12.096150 8.8277 BFGS: 2 17:15:00 -12.951756 7.9930 BFGS: 3 17:15:00 -13.703964 7.1618 BFGS: 4 17:15:00 -14.357670 6.3304 BFGS: 5 17:15:00 -14.916312 5.4988 BFGS: 6 17:15:00 -15.382991 4.6675 BFGS: 7 17:15:00 -15.760601 3.8377 BFGS: 8 17:15:00 -16.052058 3.0120 BFGS: 9 17:15:00 -16.260745 2.1959 BFGS: 10 17:15:00 -16.391449 1.4013 BFGS: 11 17:15:00 -16.452639 0.6577 BFGS: 12 17:15:00 -16.465118 0.3849 BFGS: 13 17:15:00 -16.472161 0.4909 BFGS: 14 17:15:00 -16.495898 0.7147 BFGS: 15 17:15:00 -16.522123 0.9259 BFGS: 16 17:15:00 -16.556065 1.1144 BFGS: 17 17:15:00 -16.603287 1.2737 BFGS: 18 17:15:00 -16.668194 1.4042 BFGS: 19 17:15:00 -16.753763 1.5101 BFGS: 20 17:15:00 -16.861904 1.5971 BFGS: 21 17:15:00 -16.993721 1.6702 BFGS: 22 17:15:00 -17.149538 1.7333 BFGS: 23 17:15:00 -17.328744 1.8191 BFGS: 24 17:15:00 -17.529484 2.1980 BFGS: 25 17:15:00 -17.748253 2.4992 BFGS: 26 17:15:00 -17.979487 2.6684 BFGS: 27 17:15:00 -18.215373 2.6543 BFGS: 28 17:15:00 -18.446303 2.4299 BFGS: 29 17:15:00 -18.663690 2.0286 BFGS: 30 17:15:00 -18.862053 1.8388 BFGS: 31 17:15:00 -19.041466 1.7455 BFGS: 32 17:15:00 -19.206022 1.6288 BFGS: 33 17:15:00 -19.358580 1.5018 BFGS: 34 17:15:00 -19.499205 1.3702 BFGS: 35 17:15:00 -19.627549 1.2326 BFGS: 36 17:15:00 -19.743227 1.0809 BFGS: 37 17:15:00 -19.845290 0.8916 BFGS: 38 17:15:00 -19.931621 0.7633 BFGS: 39 17:15:00 -19.999568 0.8339 BFGS: 40 17:15:00 -20.048586 0.9539 BFGS: 41 17:15:00 -20.082962 1.0943 BFGS: 42 17:15:00 -20.110527 1.2228 BFGS: 43 17:15:00 -20.137200 1.3249 BFGS: 44 17:15:00 -20.164998 1.4005 BFGS: 45 17:15:00 -20.194099 1.4537 BFGS: 46 17:15:00 -20.224268 1.5284 BFGS: 47 17:15:00 -20.255231 1.5968 BFGS: 48 17:15:00 -20.286739 1.6439 BFGS: 49 17:15:00 -20.318573 1.6736 BFGS: 50 17:15:00 -20.350537 1.6891 BFGS: 51 17:15:00 -20.382450 1.6925 BFGS: 52 17:15:00 -20.414152 1.6859 BFGS: 53 17:15:00 -20.445495 1.6706 BFGS: 54 17:15:00 -20.476347 1.6479 BFGS: 55 17:15:00 -20.506590 1.6190 BFGS: 56 17:15:00 -20.536117 1.5848 BFGS: 57 17:15:00 -20.564837 1.5461 BFGS: 58 17:15:00 -20.592670 1.5037 BFGS: 59 17:15:00 -20.619548 1.4583 BFGS: 60 17:15:00 -20.645418 1.4108 BFGS: 61 17:15:00 -20.670238 1.3618 BFGS: 62 17:15:00 -20.693988 1.3122 BFGS: 63 17:15:00 -20.716662 1.2628 BFGS: 64 17:15:00 -20.738281 1.2146 BFGS: 65 17:15:00 -20.758887 1.1686 BFGS: 66 17:15:00 -20.778554 1.1256 BFGS: 67 17:15:00 -20.797385 1.0865 BFGS: 68 17:15:00 -20.815510 1.0521 BFGS: 69 17:15:00 -20.833080 1.0227 BFGS: 70 17:15:00 -20.850253 0.9980 BFGS: 71 17:15:00 -20.867173 0.9770 BFGS: 72 17:15:00 -20.883948 0.9580 BFGS: 73 17:15:00 -20.900635 0.9387 BFGS: 74 17:15:00 -20.917238 0.9171 BFGS: 75 17:15:00 -20.933714 0.8915 BFGS: 76 17:15:00 -20.949995 0.8609 BFGS: 77 17:15:00 -20.965995 0.8250 BFGS: 78 17:15:00 -20.981618 0.7835 BFGS: 79 17:15:00 -20.996755 0.7362 BFGS: 80 17:15:00 -21.011280 0.6827 BFGS: 81 17:15:00 -21.025047 0.6225 BFGS: 82 17:15:00 -21.037882 0.5549 BFGS: 83 17:15:00 -21.049575 0.4787 BFGS: 84 17:15:00 -21.059857 0.3920 BFGS: 85 17:15:00 -21.068353 0.2910 BFGS: 86 17:15:00 -21.074445 0.1662 BFGS: 87 17:15:00 -21.076574 0.0573 BFGS: 88 17:15:00 -21.077118 0.0286 BFGS: 89 17:15:00 -21.077900 0.0113 BFGS: 90 17:15:00 -21.077979 0.0059 BFGS: 91 17:15:00 -21.077985 0.0007 BFGS: 92 17:15:00 -21.077985 0.0000 BFGS: 93 17:15:00 -21.077985 0.0000 BFGS: 94 17:15:00 -21.077985 0.0000 BFGS: 95 17:15:00 -21.077985 0.0000 Minimization converged after 95 steps. Maximum force component: 7.572261809167094e-31 eV/Angstrom Maximum stress component: 4.740228723975732e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.23383649e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.54202507e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.16872202e-32 7.50000000e-01]] cellpar = Cell([[3.8395928909903803, 2.7367968095618538e-36, -1.124769242104184e-36], [-1.5875689701423082e-35, 3.839592890990386, 1.7828461461886728e-17], [9.93977187315681e-52, -1.3565766436153324e-18, 5.4300043404667635]]) forces = [[-2.60296500e-31 -7.57226181e-31 -3.51604406e-48] [ 1.18316591e-31 9.46532726e-32 4.39505508e-49] [ 2.36633182e-31 -4.73266363e-31 -2.19752754e-48] [ 1.41979909e-31 3.31286454e-31 1.53826928e-48]] stress = [-4.74022872e-12 -4.74022872e-12 -2.78582134e-12 -2.24324029e-28 -1.52192300e-64 3.16080474e-63] energy per atom = -5.269496210193667 =============================================== 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.