element(s): ['Se'] AFLOW prototype label: A_cF24_227_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4799'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.125 0.125 0.125]] spacegroup = 227 cell = [[11.4799, 0, 0], [0, 11.4799, 0], [0, 0, 11.4799]] ========================================= Step Time Energy fmax BFGS: 0 16:09:48 42.623197 10.692193 BFGS: 1 16:09:48 41.031989 10.524132 BFGS: 2 16:09:48 39.465890 10.357414 BFGS: 3 16:09:49 37.924697 10.192065 BFGS: 4 16:09:49 36.408200 10.028135 BFGS: 5 16:09:49 34.916182 9.865687 BFGS: 6 16:09:49 33.448416 9.704789 BFGS: 7 16:09:49 32.004664 9.545513 BFGS: 8 16:09:49 30.584678 9.387920 BFGS: 9 16:09:49 29.188202 9.232063 BFGS: 10 16:09:49 27.814971 9.077981 BFGS: 11 16:09:49 26.464717 8.925696 BFGS: 12 16:09:49 25.137172 8.775217 BFGS: 13 16:09:49 23.832062 8.626544 BFGS: 14 16:09:49 22.549119 8.479662 BFGS: 15 16:09:49 21.288075 8.334556 BFGS: 16 16:09:50 20.048664 8.191202 BFGS: 17 16:09:50 18.830627 8.049578 BFGS: 18 16:09:50 17.633706 7.909660 BFGS: 19 16:09:50 16.457645 7.771424 BFGS: 20 16:09:50 15.302196 7.634846 BFGS: 21 16:09:50 14.167110 7.499903 BFGS: 22 16:09:50 13.052144 7.366572 BFGS: 23 16:09:50 11.957059 7.234830 BFGS: 24 16:09:51 10.881617 7.104657 BFGS: 25 16:09:51 9.825584 6.976029 BFGS: 26 16:09:51 8.788732 6.848927 BFGS: 27 16:09:51 7.770831 6.723329 BFGS: 28 16:09:51 6.771659 6.599214 BFGS: 29 16:09:51 5.790994 6.476562 BFGS: 30 16:09:51 4.828618 6.355354 BFGS: 31 16:09:51 3.884316 6.235571 BFGS: 32 16:09:52 2.957876 6.117192 BFGS: 33 16:09:52 2.049089 6.000200 BFGS: 34 16:09:52 1.157748 5.884576 BFGS: 35 16:09:52 0.283649 5.770302 BFGS: 36 16:09:52 -0.573409 5.657359 BFGS: 37 16:09:52 -1.413625 5.545732 BFGS: 38 16:09:52 -2.237193 5.435402 BFGS: 39 16:09:52 -3.044309 5.326352 BFGS: 40 16:09:52 -3.835162 5.218567 BFGS: 41 16:09:52 -4.609942 5.112029 BFGS: 42 16:09:52 -5.368833 5.006724 BFGS: 43 16:09:52 -6.112020 4.902635 BFGS: 44 16:09:53 -6.839683 4.799747 BFGS: 45 16:09:53 -7.552003 4.698044 BFGS: 46 16:09:53 -8.249155 4.597513 BFGS: 47 16:09:53 -8.931315 4.498138 BFGS: 48 16:09:53 -9.598654 4.399905 BFGS: 49 16:09:53 -10.251342 4.302801 BFGS: 50 16:09:53 -10.889549 4.206810 BFGS: 51 16:09:53 -11.513441 4.111921 BFGS: 52 16:09:53 -12.123180 4.018119 BFGS: 53 16:09:53 -12.718930 3.925392 BFGS: 54 16:09:53 -13.300851 3.833727 BFGS: 55 16:09:53 -13.869100 3.743110 BFGS: 56 16:09:53 -14.423836 3.653531 BFGS: 57 16:09:53 -14.965211 3.564977 BFGS: 58 16:09:53 -15.493379 3.477436 BFGS: 59 16:09:53 -16.008492 3.390896 BFGS: 60 16:09:53 -16.510698 3.305346 BFGS: 61 16:09:53 -17.000144 3.220775 BFGS: 62 16:09:53 -17.476978 3.137171 BFGS: 63 16:09:54 -17.941344 3.054525 BFGS: 64 16:09:54 -18.393383 2.972826 BFGS: 65 16:09:54 -18.833238 2.892062 BFGS: 66 16:09:54 -19.261048 2.812225 BFGS: 67 16:09:54 -19.676951 2.733304 BFGS: 68 16:09:54 -20.081085 2.655289 BFGS: 69 16:09:54 -20.473583 2.578170 BFGS: 70 16:09:54 -20.854580 2.501940 BFGS: 71 16:09:54 -21.224209 2.426587 BFGS: 72 16:09:54 -21.582600 2.352104 BFGS: 73 16:09:54 -21.929883 2.278482 BFGS: 74 16:09:54 -22.266187 2.205711 BFGS: 75 16:09:54 -22.591639 2.133784 BFGS: 76 16:09:54 -22.906364 2.062692 BFGS: 77 16:09:55 -23.210487 1.992427 BFGS: 78 16:09:55 -23.504133 1.922981 BFGS: 79 16:09:55 -23.787422 1.854346 BFGS: 80 16:09:55 -24.060477 1.786515 BFGS: 81 16:09:55 -24.323417 1.719481 BFGS: 82 16:09:55 -24.576360 1.653236 BFGS: 83 16:09:55 -24.819426 1.587772 BFGS: 84 16:09:55 -25.052731 1.523084 BFGS: 85 16:09:55 -25.276390 1.459164 BFGS: 86 16:09:55 -25.490518 1.396006 BFGS: 87 16:09:55 -25.695230 1.333603 BFGS: 88 16:09:55 -25.890637 1.271949 BFGS: 89 16:09:56 -26.076851 1.211037 BFGS: 90 16:09:56 -26.253985 1.150863 BFGS: 91 16:09:56 -26.422147 1.091418 BFGS: 92 16:09:56 -26.581447 1.032699 BFGS: 93 16:09:56 -26.731993 0.974700 BFGS: 94 16:09:56 -26.873892 0.917414 BFGS: 95 16:09:56 -27.007252 0.860836 BFGS: 96 16:09:56 -27.132178 0.804962 BFGS: 97 16:09:56 -27.248776 0.749787 BFGS: 98 16:09:56 -27.357149 0.695305 BFGS: 99 16:09:56 -27.457402 0.641511 BFGS: 100 16:09:56 -27.549636 0.588401 BFGS: 101 16:09:56 -27.633956 0.535971 BFGS: 102 16:09:56 -27.710461 0.484215 BFGS: 103 16:09:56 -27.779254 0.433130 BFGS: 104 16:09:56 -27.840434 0.382712 BFGS: 105 16:09:56 -27.894101 0.332956 BFGS: 106 16:09:56 -27.940353 0.283858 BFGS: 107 16:09:57 -27.979291 0.235415 BFGS: 108 16:09:57 -28.011010 0.187623 BFGS: 109 16:09:57 -28.035610 0.140478 BFGS: 110 16:09:57 -28.053186 0.093977 BFGS: 111 16:09:57 -28.063835 0.048116 BFGS: 112 16:09:57 -28.067653 0.002892 BFGS: 113 16:09:57 -28.067667 0.000022 BFGS: 114 16:09:57 -28.067667 0.000000 Minimization converged after 114 steps. Maximum force component: 1.4544709678301306e-30 eV/Angstrom Maximum stress component: 1.0248441793834484e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.00000000e+00 1.66388462e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.09330134e-33 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] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01]] cellpar = Cell([[14.160084444552181, -1.2445277043961351e-31, -1.0151590518573727e-32], [-2.0201141887699767e-32, 14.160084444552181, 1.2213609828200177e-16], [-5.593763369399479e-32, 1.221360982820018e-16, 14.160084444552181]]) forces = [[-4.07251871e-31 1.33811329e-30 -7.27235484e-33] [ 9.30861419e-31 3.63617742e-31 5.81788387e-31] [-1.23630032e-31 8.72682581e-31 6.32694871e-31] [ 7.63597258e-31 -2.32715355e-31 3.49073032e-31] [ 6.39967226e-31 1.39629213e-30 -2.18170645e-32] [ 1.96353581e-31 1.16357677e-31 -6.69056645e-31] [-2.78167573e-31 1.38174742e-31 -5.81788387e-32] [ 1.16357677e-31 -1.01812968e-31 -1.45447097e-31] [ 1.74536516e-31 9.30861419e-31 -2.32715355e-31] [-4.07251871e-31 4.65430710e-31 8.14503742e-31] [-5.49062790e-31 -1.09085323e-32 6.03605452e-31] [ 1.16357677e-31 -9.30861419e-31 -1.74536516e-31] [-2.90894194e-32 5.52698968e-31 4.76723820e-48] [-1.16357677e-31 4.65430710e-31 -5.81788387e-32] [ 2.32715355e-31 3.49073032e-31 -4.07251871e-31] [-4.65430710e-31 3.05438903e-31 3.49073032e-31] [ 4.07251871e-31 9.89040258e-31 -1.27993445e-30] [-1.30882081e-63 7.56324903e-31 5.81788387e-32] [-1.45447097e-30 4.07251871e-31 8.14503742e-31] [-4.65430710e-31 1.16357677e-31 1.16357677e-31] [-1.74536516e-31 6.39967226e-31 -1.16357677e-31] [-1.45447097e-32 -1.07630852e-30 -8.72682581e-31] [-7.56324903e-31 1.22175561e-30 -5.81788387e-32] [-5.81788387e-32 9.30861419e-31 -1.16357677e-31]] stress = [-1.02484418e-10 -1.02484418e-10 -1.02484418e-10 1.69975721e-26 -8.19648238e-35 5.79075798e-51] energy per atom = -1.1694861044774159 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0