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 17:27:14 -11.072622 9.806475 BFGS: 1 17:27:14 -12.096150 8.827665 BFGS: 2 17:27:14 -12.951756 7.993034 BFGS: 3 17:27:14 -13.703964 7.161776 BFGS: 4 17:27:14 -14.357670 6.330375 BFGS: 5 17:27:14 -14.916312 5.498779 BFGS: 6 17:27:14 -15.382991 4.667484 BFGS: 7 17:27:14 -15.760601 3.837718 BFGS: 8 17:27:14 -16.052058 3.012039 BFGS: 9 17:27:14 -16.260745 2.195862 BFGS: 10 17:27:14 -16.391449 1.401250 BFGS: 11 17:27:15 -16.452639 0.657725 BFGS: 12 17:27:15 -16.465118 0.384912 BFGS: 13 17:27:15 -16.472161 0.490892 BFGS: 14 17:27:15 -16.495898 0.714674 BFGS: 15 17:27:15 -16.522123 0.925878 BFGS: 16 17:27:15 -16.556065 1.114387 BFGS: 17 17:27:15 -16.603287 1.273709 BFGS: 18 17:27:15 -16.668194 1.404152 BFGS: 19 17:27:15 -16.753763 1.510128 BFGS: 20 17:27:15 -16.861904 1.597114 BFGS: 21 17:27:15 -16.993721 1.670171 BFGS: 22 17:27:15 -17.149538 1.733285 BFGS: 23 17:27:15 -17.328744 1.819105 BFGS: 24 17:27:15 -17.529484 2.197959 BFGS: 25 17:27:15 -17.748253 2.499175 BFGS: 26 17:27:15 -17.979487 2.668410 BFGS: 27 17:27:15 -18.215373 2.654323 BFGS: 28 17:27:15 -18.446303 2.429894 BFGS: 29 17:27:15 -18.663690 2.028617 BFGS: 30 17:27:15 -18.862053 1.838771 BFGS: 31 17:27:15 -19.041466 1.745510 BFGS: 32 17:27:15 -19.206022 1.628798 BFGS: 33 17:27:15 -19.358580 1.501843 BFGS: 34 17:27:15 -19.499205 1.370245 BFGS: 35 17:27:15 -19.627549 1.232569 BFGS: 36 17:27:15 -19.743227 1.080868 BFGS: 37 17:27:15 -19.845290 0.891621 BFGS: 38 17:27:15 -19.931621 0.763318 BFGS: 39 17:27:15 -19.999568 0.833863 BFGS: 40 17:27:15 -20.048586 0.953886 BFGS: 41 17:27:15 -20.082962 1.094272 BFGS: 42 17:27:15 -20.110527 1.222764 BFGS: 43 17:27:15 -20.137200 1.324937 BFGS: 44 17:27:15 -20.164998 1.400465 BFGS: 45 17:27:15 -20.194099 1.453694 BFGS: 46 17:27:15 -20.224268 1.528403 BFGS: 47 17:27:15 -20.255231 1.596792 BFGS: 48 17:27:15 -20.286739 1.643863 BFGS: 49 17:27:15 -20.318573 1.673634 BFGS: 50 17:27:15 -20.350537 1.689088 BFGS: 51 17:27:15 -20.382450 1.692547 BFGS: 52 17:27:15 -20.414152 1.685868 BFGS: 53 17:27:15 -20.445495 1.670575 BFGS: 54 17:27:15 -20.476347 1.647937 BFGS: 55 17:27:15 -20.506590 1.619034 BFGS: 56 17:27:15 -20.536117 1.584805 BFGS: 57 17:27:15 -20.564837 1.546096 BFGS: 58 17:27:15 -20.592670 1.503685 BFGS: 59 17:27:15 -20.619548 1.458327 BFGS: 60 17:27:15 -20.645418 1.410771 BFGS: 61 17:27:15 -20.670238 1.361787 BFGS: 62 17:27:15 -20.693988 1.312186 BFGS: 63 17:27:15 -20.716662 1.262829 BFGS: 64 17:27:15 -20.738281 1.214633 BFGS: 65 17:27:15 -20.758887 1.168554 BFGS: 66 17:27:15 -20.778554 1.125551 BFGS: 67 17:27:15 -20.797385 1.086512 BFGS: 68 17:27:15 -20.815510 1.052125 BFGS: 69 17:27:15 -20.833080 1.022706 BFGS: 70 17:27:15 -20.850253 0.997993 BFGS: 71 17:27:15 -20.867173 0.976987 BFGS: 72 17:27:15 -20.883948 0.957961 BFGS: 73 17:27:15 -20.900635 0.938722 BFGS: 74 17:27:15 -20.917238 0.917111 BFGS: 75 17:27:15 -20.933714 0.891484 BFGS: 76 17:27:15 -20.949995 0.860911 BFGS: 77 17:27:15 -20.965995 0.824986 BFGS: 78 17:27:15 -20.981618 0.783485 BFGS: 79 17:27:15 -20.996755 0.736158 BFGS: 80 17:27:15 -21.011280 0.682654 BFGS: 81 17:27:15 -21.025047 0.622470 BFGS: 82 17:27:15 -21.037882 0.554863 BFGS: 83 17:27:15 -21.049575 0.478683 BFGS: 84 17:27:15 -21.059857 0.391993 BFGS: 85 17:27:15 -21.068353 0.291042 BFGS: 86 17:27:15 -21.074445 0.166225 BFGS: 87 17:27:15 -21.076574 0.057287 BFGS: 88 17:27:15 -21.077118 0.028619 BFGS: 89 17:27:15 -21.077900 0.011293 BFGS: 90 17:27:15 -21.077979 0.005945 BFGS: 91 17:27:15 -21.077985 0.000657 BFGS: 92 17:27:15 -21.077985 0.000031 BFGS: 93 17:27:15 -21.077985 0.000000 BFGS: 94 17:27:16 -21.077985 0.000000 BFGS: 95 17:27:16 -21.077985 0.000000 Minimization converged after 95 steps. Maximum force component: 2.3663318153647215e-32 eV/Angstrom Maximum stress component: 4.740229389608813e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.37619112e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.58755623e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.839592890990373, -3.606509965326299e-36, -1.1247692421041846e-36], [6.042078079321189e-36, 3.8395928909903936, -4.6319971792860484e-18], [2.9689697548523893e-53, -4.271225069142244e-18, 5.430004340466765]]) forces = [[-5.91582954e-33 2.36633182e-32 -2.85468866e-50] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.72371811e-68 -2.36633182e-32 2.85468866e-50] [ 5.91582954e-33 -5.55670843e-69 -1.73298141e-69]] stress = [-4.74022939e-12 -4.74022939e-12 -2.78577804e-12 -3.91245008e-28 -7.39001155e-35 -3.39844043e-51] energy per atom = -5.269496210193664 =============================================== 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.