element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:24:02 -455.309323 2.560933 BFGS: 1 15:24:02 -462.123613 2.063561 BFGS: 2 15:24:03 -465.635396 1.673494 BFGS: 3 15:24:04 -466.909514 1.501858 BFGS: 4 15:24:06 -468.016716 1.513347 BFGS: 5 15:24:07 -469.197989 1.663616 BFGS: 6 15:24:09 -470.434683 1.755787 BFGS: 7 15:24:12 -471.694452 1.794095 BFGS: 8 15:24:14 -472.943104 1.779290 BFGS: 9 15:24:16 -474.146131 1.712526 BFGS: 10 15:24:19 -475.272438 1.596669 BFGS: 11 15:24:21 -476.298151 1.436798 BFGS: 12 15:24:23 -477.209261 1.240354 BFGS: 13 15:24:26 -478.002451 1.076526 BFGS: 14 15:24:28 -478.683768 1.068918 BFGS: 15 15:24:30 -479.265161 1.068007 BFGS: 16 15:24:33 -479.759635 1.073586 BFGS: 17 15:24:35 -480.176852 1.084993 BFGS: 18 15:24:37 -480.521704 1.100843 BFGS: 19 15:24:40 -480.797517 1.118756 BFGS: 20 15:24:43 -481.012302 1.135416 BFGS: 21 15:24:44 -481.181998 1.147451 BFGS: 22 15:24:47 -481.325736 1.152920 BFGS: 23 15:24:51 -481.458082 1.151894 BFGS: 24 15:24:53 -481.586797 1.145550 BFGS: 25 15:24:57 -481.715116 1.135173 BFGS: 26 15:25:01 -481.844125 1.121785 BFGS: 27 15:25:03 -481.974026 1.106128 BFGS: 28 15:25:05 -482.104674 1.088729 BFGS: 29 15:25:08 -482.235800 1.069975 BFGS: 30 15:25:11 -482.367096 1.050150 BFGS: 31 15:25:14 -482.498252 1.029476 BFGS: 32 15:25:16 -482.628969 1.008123 BFGS: 33 15:25:18 -482.758965 0.986232 BFGS: 34 15:25:20 -482.887978 0.963914 BFGS: 35 15:25:22 -483.015767 0.941265 BFGS: 36 15:25:23 -483.142113 0.918362 BFGS: 37 15:25:26 -483.266813 0.895273 BFGS: 38 15:25:32 -483.389687 0.872055 BFGS: 39 15:25:35 -483.510570 0.848757 BFGS: 40 15:25:41 -483.629317 0.825419 BFGS: 41 15:25:43 -483.745797 0.802081 BFGS: 42 15:25:46 -483.859894 0.778771 BFGS: 43 15:25:50 -483.971507 0.755520 BFGS: 44 15:25:53 -484.080546 0.732350 BFGS: 45 15:25:56 -484.186934 0.709282 BFGS: 46 15:25:58 -484.290604 0.686336 BFGS: 47 15:25:59 -484.391500 0.663527 BFGS: 48 15:26:01 -484.489572 0.640869 BFGS: 49 15:26:02 -484.584782 0.618376 BFGS: 50 15:26:04 -484.677095 0.596058 BFGS: 51 15:26:05 -484.766487 0.573925 BFGS: 52 15:26:06 -484.852935 0.551986 BFGS: 53 15:26:08 -484.936426 0.530248 BFGS: 54 15:26:09 -485.016949 0.508719 BFGS: 55 15:26:11 -485.094499 0.487403 BFGS: 56 15:26:12 -485.169072 0.466308 BFGS: 57 15:26:14 -485.240670 0.445436 BFGS: 58 15:26:15 -485.309299 0.424793 BFGS: 59 15:26:17 -485.374964 0.404381 BFGS: 60 15:26:23 -485.437676 0.384205 BFGS: 61 15:26:27 -485.497446 0.364267 BFGS: 62 15:26:31 -485.554289 0.344570 BFGS: 63 15:26:35 -485.608219 0.325115 BFGS: 64 15:26:38 -485.659254 0.305905 BFGS: 65 15:26:40 -485.707412 0.286941 BFGS: 66 15:26:43 -485.752712 0.268225 BFGS: 67 15:26:45 -485.795174 0.249757 BFGS: 68 15:26:48 -485.834821 0.231539 BFGS: 69 15:26:50 -485.871672 0.213573 BFGS: 70 15:26:52 -485.905752 0.195857 BFGS: 71 15:26:54 -485.937083 0.178394 BFGS: 72 15:26:57 -485.965688 0.161183 BFGS: 73 15:26:58 -485.991589 0.144226 BFGS: 74 15:26:59 -486.014811 0.127523 BFGS: 75 15:27:02 -486.035376 0.111074 BFGS: 76 15:27:06 -486.053307 0.094881 BFGS: 77 15:27:10 -486.068625 0.078945 BFGS: 78 15:27:12 -486.081352 0.063267 BFGS: 79 15:27:14 -486.091505 0.047852 BFGS: 80 15:27:16 -486.099101 0.032705 BFGS: 81 15:27:19 -486.104151 0.020103 BFGS: 82 15:27:20 -486.106656 0.010461 BFGS: 83 15:27:22 -486.106973 0.005787 BFGS: 84 15:27:24 -486.107018 0.004716 BFGS: 85 15:27:25 -486.107147 0.001711 BFGS: 86 15:27:27 -486.107161 0.000520 BFGS: 87 15:27:31 -486.107162 0.000331 BFGS: 88 15:27:35 -486.107162 0.000209 BFGS: 89 15:27:37 -486.107162 0.000094 BFGS: 90 15:27:41 -486.107162 0.000051 BFGS: 91 15:27:45 -486.107162 0.000050 BFGS: 92 15:27:48 -486.107162 0.000022 BFGS: 93 15:27:52 -486.107162 0.000003 BFGS: 94 15:27:55 -486.107162 0.000000 BFGS: 95 15:27:58 -486.107162 0.000000 BFGS: 96 15:28:01 -486.107162 0.000000 Minimization converged after 96 steps. Maximum force component: 2.4908400008740723e-09 eV/Angstrom Maximum stress component: 1.1379184971390264e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.16386867e-34 6.22517548e-33 0.00000000e+00] [5.72028073e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.04937650e-01 9.04937650e-01 9.04937650e-01] [9.50623500e-02 5.95062350e-01 4.04937650e-01] [5.95062350e-01 4.04937650e-01 9.50623500e-02] [4.04937650e-01 9.50623500e-02 5.95062350e-01] [6.54937650e-01 1.54937650e-01 8.45062350e-01] [3.45062350e-01 3.45062350e-01 3.45062350e-01] [1.54937650e-01 8.45062350e-01 6.54937650e-01] [8.45062350e-01 6.54937650e-01 1.54937650e-01] [1.54937650e-01 6.54937650e-01 8.45062350e-01] [6.54937650e-01 8.45062350e-01 1.54937650e-01] [8.45062350e-01 1.54937650e-01 6.54937650e-01] [5.95062350e-01 9.50623500e-02 4.04937650e-01] [9.50623500e-02 4.04937650e-01 5.95062350e-01] [4.04937650e-01 5.95062350e-01 9.50623500e-02] [9.04937650e-01 4.04937650e-01 4.04937650e-01] [9.50623500e-02 9.50623500e-02 9.04937650e-01] [5.95062350e-01 9.04937650e-01 5.95062350e-01] [6.54937650e-01 6.54937650e-01 3.45062350e-01] [3.45062350e-01 8.45062350e-01 8.45062350e-01] [1.54937650e-01 3.45062350e-01 1.54937650e-01] [1.54937650e-01 1.54937650e-01 3.45062350e-01] [6.54937650e-01 3.45062350e-01 6.54937650e-01] [5.95062350e-01 5.95062350e-01 9.04937650e-01] [9.50623500e-02 9.04937650e-01 9.50623500e-02] [4.04937650e-01 9.04937650e-01 4.04937650e-01] [9.04937650e-01 9.50623500e-02 9.50623500e-02] [8.45062350e-01 3.45062350e-01 8.45062350e-01] [3.45062350e-01 6.54937650e-01 6.54937650e-01] [3.45062350e-01 1.54937650e-01 1.54937650e-01] [9.04937650e-01 5.95062350e-01 5.95062350e-01] [4.04937650e-01 4.04937650e-01 9.04937650e-01] [8.45062350e-01 8.45062350e-01 3.45062350e-01] [4.33802332e-01 4.33802332e-01 2.57266494e-01] [5.66197668e-01 6.61976684e-02 7.57266494e-01] [6.61976684e-02 9.33802332e-01 7.42733506e-01] [9.33802332e-01 5.66197668e-01 2.42733506e-01] [2.57266494e-01 4.33802332e-01 4.33802332e-01] [7.57266494e-01 5.66197668e-01 6.61976684e-02] [7.42733506e-01 6.61976684e-02 9.33802332e-01] [2.42733506e-01 9.33802332e-01 5.66197668e-01] [4.33802332e-01 2.57266494e-01 4.33802332e-01] [6.61976684e-02 7.57266494e-01 5.66197668e-01] [9.33802332e-01 7.42733506e-01 6.61976684e-02] [5.66197668e-01 2.42733506e-01 9.33802332e-01] [1.83802332e-01 6.83802332e-01 4.92733506e-01] [8.16197668e-01 8.16197668e-01 9.92733506e-01] [6.83802332e-01 3.16197668e-01 7.26649403e-03] [3.16197668e-01 1.83802332e-01 5.07266494e-01] [1.83802332e-01 5.07266494e-01 3.16197668e-01] [3.16197668e-01 7.26649403e-03 6.83802332e-01] [8.16197668e-01 9.92733506e-01 8.16197668e-01] [6.83802332e-01 4.92733506e-01 1.83802332e-01] [7.26649403e-03 6.83802332e-01 3.16197668e-01] [5.07266494e-01 3.16197668e-01 1.83802332e-01] [4.92733506e-01 1.83802332e-01 6.83802332e-01] [9.92733506e-01 8.16197668e-01 8.16197668e-01] [6.83802332e-01 1.83802332e-01 4.92733506e-01] [1.83802332e-01 3.16197668e-01 5.07266494e-01] [3.16197668e-01 6.83802332e-01 7.26649403e-03] [4.92733506e-01 6.83802332e-01 1.83802332e-01] [5.07266494e-01 1.83802332e-01 3.16197668e-01] [7.26649403e-03 3.16197668e-01 6.83802332e-01] [1.83802332e-01 4.92733506e-01 6.83802332e-01] [3.16197668e-01 5.07266494e-01 1.83802332e-01] [6.83802332e-01 7.26649403e-03 3.16197668e-01] [6.61976684e-02 5.66197668e-01 7.57266494e-01] [5.66197668e-01 9.33802332e-01 2.42733506e-01] [9.33802332e-01 6.61976684e-02 7.42733506e-01] [6.61976684e-02 7.42733506e-01 9.33802332e-01] [9.33802332e-01 2.42733506e-01 5.66197668e-01] [5.66197668e-01 7.57266494e-01 6.61976684e-02] [2.42733506e-01 5.66197668e-01 9.33802332e-01] [7.42733506e-01 9.33802332e-01 6.61976684e-02] [7.57266494e-01 6.61976684e-02 5.66197668e-01] [4.33802332e-01 9.33802332e-01 7.57266494e-01] [5.66197668e-01 5.66197668e-01 2.57266494e-01] [6.61976684e-02 4.33802332e-01 2.42733506e-01] [2.57266494e-01 9.33802332e-01 9.33802332e-01] [7.42733506e-01 5.66197668e-01 4.33802332e-01] [2.42733506e-01 4.33802332e-01 6.61976684e-02] [4.33802332e-01 7.57266494e-01 9.33802332e-01] [6.61976684e-02 2.57266494e-01 6.61976684e-02] [5.66197668e-01 7.42733506e-01 4.33802332e-01] [1.83802332e-01 1.83802332e-01 9.92733506e-01] [8.16197668e-01 3.16197668e-01 4.92733506e-01] [6.83802332e-01 8.16197668e-01 5.07266494e-01] [1.83802332e-01 7.26649403e-03 8.16197668e-01] [8.16197668e-01 4.92733506e-01 3.16197668e-01] [6.83802332e-01 9.92733506e-01 6.83802332e-01] [7.26649403e-03 1.83802332e-01 8.16197668e-01] [5.07266494e-01 8.16197668e-01 6.83802332e-01] [9.92733506e-01 3.16197668e-01 3.16197668e-01] [6.83802332e-01 6.83802332e-01 9.92733506e-01] [1.83802332e-01 8.16197668e-01 7.26649403e-03] [5.07266494e-01 6.83802332e-01 8.16197668e-01] [7.26649403e-03 8.16197668e-01 1.83802332e-01] [1.83802332e-01 9.92733506e-01 1.83802332e-01] [6.83802332e-01 5.07266494e-01 8.16197668e-01] [6.61976684e-02 6.61976684e-02 2.57266494e-01] [5.66197668e-01 4.33802332e-01 7.42733506e-01] [6.61976684e-02 2.42733506e-01 4.33802332e-01] [5.66197668e-01 2.57266494e-01 5.66197668e-01] [2.42733506e-01 6.61976684e-02 4.33802332e-01] [7.42733506e-01 4.33802332e-01 5.66197668e-01] [9.33802332e-01 4.33802332e-01 7.57266494e-01] [4.33802332e-01 5.66197668e-01 7.42733506e-01] [7.57266494e-01 4.33802332e-01 9.33802332e-01] [2.57266494e-01 5.66197668e-01 5.66197668e-01] [9.33802332e-01 2.57266494e-01 9.33802332e-01] [4.33802332e-01 7.42733506e-01 5.66197668e-01] [3.16197668e-01 8.16197668e-01 4.92733506e-01] [8.16197668e-01 1.83802332e-01 7.26649403e-03] [8.16197668e-01 7.26649403e-03 1.83802332e-01] [3.16197668e-01 9.92733506e-01 3.16197668e-01] [9.92733506e-01 1.83802332e-01 1.83802332e-01] [4.92733506e-01 8.16197668e-01 3.16197668e-01] [8.16197668e-01 6.83802332e-01 5.07266494e-01] [9.92733506e-01 6.83802332e-01 6.83802332e-01] [8.16197668e-01 5.07266494e-01 6.83802332e-01] [4.33802332e-01 6.61976684e-02 2.42733506e-01] [4.33802332e-01 2.42733506e-01 6.61976684e-02] [2.57266494e-01 6.61976684e-02 6.61976684e-02] [9.33802332e-01 9.33802332e-01 2.57266494e-01] [7.57266494e-01 9.33802332e-01 4.33802332e-01] [9.33802332e-01 7.57266494e-01 4.33802332e-01] [3.16197668e-01 3.16197668e-01 9.92733506e-01] [3.16197668e-01 4.92733506e-01 8.16197668e-01] [4.92733506e-01 3.16197668e-01 8.16197668e-01]] cellpar = Cell([[15.18050221390092, -3.4427378257099583e-32, 3.84188866698813e-32], [-5.946844708864354e-32, 15.18050221390092, -1.1853680826147779e-17], [1.3529070426435399e-32, -1.1853680826147904e-17, 15.18050221390092]]) forces = [[-4.05413962e-31 -1.83995567e-30 1.24742757e-31] [-1.24742757e-31 -4.98971030e-31 -1.24742757e-31] [ 1.87114136e-31 5.61342409e-31 7.48456545e-31] [-4.98971030e-31 -1.43454171e-30 -2.49485515e-31] [-1.24742757e-31 -6.23713787e-32 4.36599651e-31] [ 6.54899477e-31 1.80876998e-30 9.97942060e-31] [ 6.23713787e-32 -6.54899477e-31 4.05413962e-31] [ 1.24742757e-30 2.49485515e-31 1.24742757e-31] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09]] stress = [-1.13791850e-11 -1.13791850e-11 -1.13791850e-11 1.02337342e-27 3.20849864e-60 6.60083288e-62] energy per atom = -3.574317371210339 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0