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 15:01:38 42.623197 10.692193 BFGS: 1 15:01:38 41.031989 10.524132 BFGS: 2 15:01:38 39.465890 10.357414 BFGS: 3 15:01:38 37.924697 10.192065 BFGS: 4 15:01:38 36.408200 10.028135 BFGS: 5 15:01:38 34.916182 9.865687 BFGS: 6 15:01:39 33.448416 9.704789 BFGS: 7 15:01:39 32.004664 9.545513 BFGS: 8 15:01:39 30.584678 9.387920 BFGS: 9 15:01:39 29.188202 9.232063 BFGS: 10 15:01:39 27.814971 9.077981 BFGS: 11 15:01:39 26.464717 8.925696 BFGS: 12 15:01:39 25.137172 8.775217 BFGS: 13 15:01:39 23.832062 8.626544 BFGS: 14 15:01:39 22.549119 8.479662 BFGS: 15 15:01:39 21.288075 8.334556 BFGS: 16 15:01:39 20.048664 8.191202 BFGS: 17 15:01:39 18.830627 8.049578 BFGS: 18 15:01:39 17.633706 7.909660 BFGS: 19 15:01:39 16.457645 7.771424 BFGS: 20 15:01:39 15.302196 7.634846 BFGS: 21 15:01:39 14.167110 7.499903 BFGS: 22 15:01:39 13.052144 7.366572 BFGS: 23 15:01:39 11.957059 7.234830 BFGS: 24 15:01:39 10.881617 7.104657 BFGS: 25 15:01:39 9.825584 6.976029 BFGS: 26 15:01:39 8.788732 6.848927 BFGS: 27 15:01:39 7.770831 6.723329 BFGS: 28 15:01:39 6.771659 6.599214 BFGS: 29 15:01:39 5.790994 6.476562 BFGS: 30 15:01:39 4.828618 6.355354 BFGS: 31 15:01:39 3.884316 6.235571 BFGS: 32 15:01:39 2.957876 6.117192 BFGS: 33 15:01:39 2.049089 6.000200 BFGS: 34 15:01:39 1.157748 5.884576 BFGS: 35 15:01:39 0.283649 5.770302 BFGS: 36 15:01:39 -0.573409 5.657359 BFGS: 37 15:01:39 -1.413625 5.545732 BFGS: 38 15:01:39 -2.237193 5.435402 BFGS: 39 15:01:39 -3.044309 5.326352 BFGS: 40 15:01:39 -3.835162 5.218567 BFGS: 41 15:01:39 -4.609942 5.112029 BFGS: 42 15:01:40 -5.368833 5.006724 BFGS: 43 15:01:40 -6.112020 4.902635 BFGS: 44 15:01:40 -6.839683 4.799747 BFGS: 45 15:01:40 -7.552003 4.698044 BFGS: 46 15:01:40 -8.249155 4.597513 BFGS: 47 15:01:40 -8.931315 4.498138 BFGS: 48 15:01:40 -9.598654 4.399905 BFGS: 49 15:01:40 -10.251342 4.302801 BFGS: 50 15:01:40 -10.889549 4.206810 BFGS: 51 15:01:40 -11.513441 4.111921 BFGS: 52 15:01:40 -12.123180 4.018119 BFGS: 53 15:01:40 -12.718930 3.925392 BFGS: 54 15:01:40 -13.300851 3.833727 BFGS: 55 15:01:40 -13.869100 3.743110 BFGS: 56 15:01:40 -14.423836 3.653531 BFGS: 57 15:01:40 -14.965211 3.564977 BFGS: 58 15:01:40 -15.493379 3.477436 BFGS: 59 15:01:40 -16.008492 3.390896 BFGS: 60 15:01:40 -16.510698 3.305346 BFGS: 61 15:01:40 -17.000144 3.220775 BFGS: 62 15:01:40 -17.476978 3.137171 BFGS: 63 15:01:40 -17.941344 3.054525 BFGS: 64 15:01:40 -18.393383 2.972826 BFGS: 65 15:01:40 -18.833238 2.892062 BFGS: 66 15:01:40 -19.261048 2.812225 BFGS: 67 15:01:40 -19.676951 2.733304 BFGS: 68 15:01:40 -20.081085 2.655289 BFGS: 69 15:01:40 -20.473583 2.578170 BFGS: 70 15:01:40 -20.854580 2.501940 BFGS: 71 15:01:40 -21.224209 2.426587 BFGS: 72 15:01:40 -21.582600 2.352104 BFGS: 73 15:01:40 -21.929883 2.278482 BFGS: 74 15:01:40 -22.266187 2.205711 BFGS: 75 15:01:40 -22.591639 2.133784 BFGS: 76 15:01:40 -22.906364 2.062692 BFGS: 77 15:01:40 -23.210487 1.992427 BFGS: 78 15:01:40 -23.504133 1.922981 BFGS: 79 15:01:41 -23.787422 1.854346 BFGS: 80 15:01:41 -24.060477 1.786515 BFGS: 81 15:01:41 -24.323417 1.719481 BFGS: 82 15:01:41 -24.576360 1.653236 BFGS: 83 15:01:41 -24.819426 1.587772 BFGS: 84 15:01:41 -25.052731 1.523084 BFGS: 85 15:01:41 -25.276390 1.459164 BFGS: 86 15:01:41 -25.490518 1.396006 BFGS: 87 15:01:41 -25.695230 1.333603 BFGS: 88 15:01:41 -25.890637 1.271949 BFGS: 89 15:01:41 -26.076851 1.211037 BFGS: 90 15:01:41 -26.253985 1.150863 BFGS: 91 15:01:41 -26.422147 1.091418 BFGS: 92 15:01:41 -26.581447 1.032699 BFGS: 93 15:01:41 -26.731993 0.974700 BFGS: 94 15:01:41 -26.873892 0.917414 BFGS: 95 15:01:41 -27.007252 0.860836 BFGS: 96 15:01:41 -27.132178 0.804962 BFGS: 97 15:01:41 -27.248776 0.749787 BFGS: 98 15:01:41 -27.357149 0.695305 BFGS: 99 15:01:41 -27.457402 0.641511 BFGS: 100 15:01:41 -27.549636 0.588401 BFGS: 101 15:01:41 -27.633956 0.535971 BFGS: 102 15:01:41 -27.710461 0.484215 BFGS: 103 15:01:41 -27.779254 0.433130 BFGS: 104 15:01:41 -27.840434 0.382712 BFGS: 105 15:01:41 -27.894101 0.332956 BFGS: 106 15:01:41 -27.940353 0.283858 BFGS: 107 15:01:41 -27.979291 0.235415 BFGS: 108 15:01:41 -28.011010 0.187623 BFGS: 109 15:01:41 -28.035610 0.140478 BFGS: 110 15:01:41 -28.053186 0.093977 BFGS: 111 15:01:41 -28.063835 0.048116 BFGS: 112 15:01:41 -28.067653 0.002892 BFGS: 113 15:01:41 -28.067667 0.000022 BFGS: 114 15:01:41 -28.067667 0.000000 Minimization converged after 114 steps. Maximum force component: 8.85409201666592e-31 eV/Angstrom Maximum stress component: 1.0248442072770873e-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 = [[1.90346229e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 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] [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, 7.937648345355045e-32, 8.465019572237767e-33], [-2.239258236575503e-31, 14.160084444552181, -7.813587227645288e-18], [-5.843570927051193e-32, -7.813587227645288e-18, 14.160084444552181]]) forces = [[-2.76349484e-31 -1.30902387e-31 -5.81788387e-32] [ 1.59991806e-31 -8.02582486e-51 1.45447097e-32] [ 8.72682581e-32 -4.07251871e-31 3.19983613e-31] [ 1.74536516e-31 4.65430710e-31 -3.49073032e-31] [-1.84536004e-31 -4.23160147e-31 1.23630032e-31] [-1.78172694e-31 -1.27266210e-31 -1.17266722e-31] [-1.87263137e-31 1.45447097e-31 4.72703065e-32] [-2.94530371e-31 3.96343339e-31 -3.79526018e-31] [-3.81798629e-32 -1.53969388e-31 4.72703065e-32] [-1.99989758e-32 5.19973371e-31 -2.56350508e-31] [ 2.39987710e-31 -5.45426613e-31 3.27255968e-31] [-3.33619278e-31 2.49305414e-31 1.52549006e-32] [-3.78162452e-31 -1.23630032e-31 5.09064839e-32] [-2.90894194e-32 -1.45447097e-31 -5.81788387e-32] [ 2.03625935e-31 -8.72682581e-32 8.72682581e-32] [-1.45447097e-31 -1.96353581e-31 1.45447097e-32] [ 6.52693847e-31 8.85409202e-31 -5.27245726e-31] [-1.74536516e-31 2.90894194e-32 -1.74536516e-31] [-2.32715355e-31 -4.65430710e-31 2.61804774e-31] [ 2.90894194e-32 -4.07251871e-31 4.36341290e-31] [-1.97262625e-31 -1.59991806e-31 4.18160403e-32] [-2.39987710e-31 5.70879855e-31 -6.03605452e-31] [-3.55890865e-31 -5.59062278e-32 5.86219978e-31] [-8.72682581e-32 -8.72682581e-32 5.81788387e-32]] stress = [-1.02484421e-10 -1.02484421e-10 -1.02484421e-10 2.69385551e-27 -2.45894471e-34 -1.72450244e-50] energy per atom = -1.1694861044774154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0