element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 12:37:40 -134.704592 12.151570 BFGS: 1 12:37:40 -136.406932 11.475666 BFGS: 2 12:37:40 -138.046340 11.086716 BFGS: 3 12:37:40 -139.521827 9.984359 BFGS: 4 12:37:40 -140.944410 9.594927 BFGS: 5 12:37:40 -142.184487 8.330667 BFGS: 6 12:37:40 -143.315745 7.496219 BFGS: 7 12:37:40 -144.245727 6.152118 BFGS: 8 12:37:40 -145.001526 4.837955 BFGS: 9 12:37:40 -145.588570 3.681867 BFGS: 10 12:37:40 -145.914254 1.773656 BFGS: 11 12:37:40 -145.996075 3.793562 BFGS: 12 12:37:40 -146.032189 1.861610 BFGS: 13 12:37:40 -146.036023 2.740612 BFGS: 14 12:37:40 -146.018073 3.010653 BFGS: 15 12:37:40 -146.055066 1.005868 BFGS: 16 12:37:40 -146.063739 0.433178 BFGS: 17 12:37:40 -146.068570 1.166976 BFGS: 18 12:37:40 -146.115905 2.247736 BFGS: 19 12:37:40 -145.921126 6.310786 BFGS: 20 12:37:40 -146.228580 3.053476 BFGS: 21 12:37:40 -146.366487 3.461911 BFGS: 22 12:37:41 -146.495175 4.079425 BFGS: 23 12:37:41 -146.738091 3.867433 BFGS: 24 12:37:41 -146.926623 3.759495 BFGS: 25 12:37:41 -147.125723 3.800065 BFGS: 26 12:37:41 -147.365091 3.950376 BFGS: 27 12:37:41 -147.591667 3.956993 BFGS: 28 12:37:41 -147.863491 4.084936 BFGS: 29 12:37:41 -148.197390 4.359870 BFGS: 30 12:37:41 -148.603087 4.815978 BFGS: 31 12:37:41 -149.074334 5.390378 BFGS: 32 12:37:41 -149.606895 6.046903 BFGS: 33 12:37:41 -150.197153 6.746706 BFGS: 34 12:37:41 -150.845717 7.485320 BFGS: 35 12:37:41 -151.555815 8.268711 BFGS: 36 12:37:41 -152.331469 9.077578 BFGS: 37 12:37:41 -153.180924 9.916830 BFGS: 38 12:37:41 -154.113095 10.770901 BFGS: 39 12:37:41 -155.141668 11.678030 BFGS: 40 12:37:41 -156.280322 12.563994 BFGS: 41 12:37:41 -157.541460 13.444696 BFGS: 42 12:37:41 -158.934358 14.291356 BFGS: 43 12:37:41 -160.459584 15.034261 BFGS: 44 12:37:41 -162.105023 15.577825 BFGS: 45 12:37:41 -163.838698 15.729384 BFGS: 46 12:37:41 -165.370614 15.657035 BFGS: 47 12:37:41 -166.672856 15.110335 BFGS: 48 12:37:42 -167.776573 14.242730 BFGS: 49 12:37:42 -168.746416 13.299897 BFGS: 50 12:37:42 -169.658800 12.415901 BFGS: 51 12:37:42 -170.560448 11.542566 BFGS: 52 12:37:42 -171.467087 10.656949 BFGS: 53 12:37:42 -172.375339 9.642909 BFGS: 54 12:37:42 -173.283953 8.485915 BFGS: 55 12:37:42 -174.191069 8.470304 BFGS: 56 12:37:42 -175.092893 9.788390 BFGS: 57 12:37:43 -175.985309 11.136750 BFGS: 58 12:37:43 -176.863877 12.494411 BFGS: 59 12:37:43 -177.723915 14.949263 BFGS: 60 12:37:43 -178.566706 17.173470 BFGS: 61 12:37:43 -179.386176 20.715948 BFGS: 62 12:37:43 -180.192378 22.326642 BFGS: 63 12:37:43 -180.981274 25.873686 BFGS: 64 12:37:43 -181.763647 28.362127 BFGS: 65 12:37:43 -182.540644 31.452552 BFGS: 66 12:37:43 -183.314293 34.228207 BFGS: 67 12:37:43 -184.080682 37.258028 BFGS: 68 12:37:43 -184.838892 40.074113 BFGS: 69 12:37:43 -185.590324 43.059209 BFGS: 70 12:37:44 -186.343620 45.683710 BFGS: 71 12:37:44 -187.106438 48.422112 BFGS: 72 12:37:44 -187.868757 50.142456 BFGS: 73 12:37:44 -188.687697 52.035150 BFGS: 74 12:37:44 -189.608442 52.099407 BFGS: 75 12:37:44 -190.682680 53.424990 BFGS: 76 12:37:44 -191.930561 51.476412 BFGS: 77 12:37:44 -193.393261 52.207044 BFGS: 78 12:37:44 -195.074022 49.399580 BFGS: 79 12:37:44 -197.016535 48.443520 BFGS: 80 12:37:44 -199.206800 45.740680 BFGS: 81 12:37:44 -201.643750 43.591183 BFGS: 82 12:37:44 -204.271655 40.951788 BFGS: 83 12:37:44 -207.068243 38.403847 BFGS: 84 12:37:44 -209.972008 35.688530 BFGS: 85 12:37:44 -212.949109 32.912555 BFGS: 86 12:37:44 -215.778718 30.075177 BFGS: 87 12:37:44 -218.324048 27.260390 BFGS: 88 12:37:44 -220.631735 24.281514 BFGS: 89 12:37:44 -222.717311 21.050764 BFGS: 90 12:37:44 -224.584313 17.440466 BFGS: 91 12:37:44 -226.215466 13.688885 BFGS: 92 12:37:44 -227.591249 9.691224 BFGS: 93 12:37:44 -228.404826 5.426304 BFGS: 94 12:37:44 -228.831077 3.198972 BFGS: 95 12:37:44 -229.044519 3.412067 BFGS: 96 12:37:44 -229.304109 4.070279 BFGS: 97 12:37:44 -229.532400 4.842408 BFGS: 98 12:37:44 -229.764254 5.845097 BFGS: 99 12:37:45 -230.161737 7.792274 BFGS: 100 12:37:45 -230.737518 9.641000 BFGS: 101 12:37:45 -231.545081 11.379457 BFGS: 102 12:37:45 -232.589969 13.000735 BFGS: 103 12:37:45 -233.882772 14.467693 BFGS: 104 12:37:45 -235.424089 15.775176 BFGS: 105 12:37:45 -237.209541 16.916368 BFGS: 106 12:37:45 -239.228186 17.918228 BFGS: 107 12:37:45 -241.466015 18.772658 BFGS: 108 12:37:45 -243.904503 19.458522 BFGS: 109 12:37:45 -246.519816 19.938748 BFGS: 110 12:37:45 -249.274551 20.158540 BFGS: 111 12:37:45 -252.036464 20.059304 BFGS: 112 12:37:45 -254.834076 19.591184 BFGS: 113 12:37:45 -257.630778 18.671311 BFGS: 114 12:37:45 -260.361778 17.179258 BFGS: 115 12:37:45 -262.942793 15.010358 BFGS: 116 12:37:45 -265.283646 12.087513 BFGS: 117 12:37:45 -267.294191 8.453538 BFGS: 118 12:37:45 -268.667267 6.423053 BFGS: 119 12:37:45 -269.589346 5.906671 BFGS: 120 12:37:45 -270.234788 5.501129 BFGS: 121 12:37:45 -270.682685 5.066642 BFGS: 122 12:37:45 -270.969484 5.079229 BFGS: 123 12:37:45 -271.115622 5.263915 BFGS: 124 12:37:45 -271.258429 4.462519 BFGS: 125 12:37:45 -271.429553 2.752211 BFGS: 126 12:37:45 -271.487561 1.969208 BFGS: 127 12:37:46 -271.511753 1.354729 BFGS: 128 12:37:46 -271.525330 0.824719 BFGS: 129 12:37:46 -271.530274 0.639604 BFGS: 130 12:37:46 -271.532134 0.569901 BFGS: 131 12:37:46 -271.533595 0.391174 BFGS: 132 12:37:46 -271.534733 0.219871 BFGS: 133 12:37:46 -271.535328 0.167329 BFGS: 134 12:37:46 -271.535530 0.072863 BFGS: 135 12:37:46 -271.535571 0.019262 BFGS: 136 12:37:46 -271.535576 0.006572 BFGS: 137 12:37:46 -271.535576 0.002469 BFGS: 138 12:37:46 -271.535576 0.000991 BFGS: 139 12:37:46 -271.535576 0.000642 BFGS: 140 12:37:46 -271.535576 0.000342 BFGS: 141 12:37:46 -271.535576 0.000099 BFGS: 142 12:37:46 -271.535576 0.000034 BFGS: 143 12:37:46 -271.535576 0.000017 BFGS: 144 12:37:46 -271.535576 0.000008 BFGS: 145 12:37:46 -271.535576 0.000005 BFGS: 146 12:37:46 -271.535576 0.000003 BFGS: 147 12:37:46 -271.535576 0.000002 BFGS: 148 12:37:46 -271.535576 0.000001 BFGS: 149 12:37:46 -271.535576 0.000001 BFGS: 150 12:37:46 -271.535576 0.000000 BFGS: 151 12:37:46 -271.535576 0.000000 BFGS: 152 12:37:46 -271.535576 0.000000 BFGS: 153 12:37:46 -271.535576 0.000000 BFGS: 154 12:37:46 -271.535576 0.000000 BFGS: 155 12:37:46 -271.535576 0.000000 BFGS: 156 12:37:46 -271.535576 0.000000 BFGS: 157 12:37:46 -271.535576 0.000000 BFGS: 158 12:37:46 -271.535576 0.000000 BFGS: 159 12:37:47 -271.535576 0.000000 Minimization converged after 159 steps. Maximum force component: 1.0908991261596255e-08 eV/Angstrom Maximum stress component: 2.667164551979571e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.33649883e-01] [3.33333330e-01 6.66666670e-01 7.27899648e-01] [9.99999997e-01 3.33333328e-09 5.68073206e-01] [9.99999997e-01 3.33333328e-09 6.92317580e-02] [6.66666663e-01 3.33333337e-01 4.03008735e-01] [3.33333330e-01 6.66666670e-01 9.81107092e-01] [3.33333330e-01 6.66666670e-01 4.86106492e-01] [9.99999997e-01 3.33333328e-09 3.17571477e-01] [9.99999997e-01 3.33333328e-09 8.13448759e-01] [6.66666663e-01 3.33333337e-01 1.49850436e-01]] cellpar = Cell([[2.9647090638232068, 9.704064824807555e-18, -6.581179765966818e-21], [-1.4823545319116034, 2.5675133641008783, -1.3162359531933636e-20], [-1.646044520909107e-20, -4.7517212362249137e-20, 7.3334898807155895]]) forces = [[ 5.56727225e-30 1.60713307e-29 -2.48034207e-09] [ 1.19442685e-29 3.44801331e-29 -5.32143396e-09] [-2.44858663e-29 -7.06846076e-29 1.09089913e-08] [-4.17220301e-30 -1.20441126e-29 1.85880808e-09] [-6.59495237e-30 -1.90379876e-29 2.93819613e-09] [ 9.08492007e-29 -1.12216922e-28 3.98170578e-09] [ 4.35231274e-30 1.25640447e-29 -1.93905092e-09] [ 1.73208971e-29 5.00011229e-29 -7.71684008e-09] [ 7.70312153e-30 2.22369964e-29 -3.43190983e-09] [-2.69766850e-30 -7.78749817e-30 1.20187057e-09]] stress = [-2.66716455e-10 -2.66716455e-10 3.91126305e-11 6.73146144e-30 2.35119778e-30 -3.60884197e-26] energy per atom = -27.153557648310816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0