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 11:33:36 -134.704592 12.151570 BFGS: 1 11:33:36 -136.406932 11.475666 BFGS: 2 11:33:36 -138.046340 11.086716 BFGS: 3 11:33:36 -139.521827 9.984359 BFGS: 4 11:33:36 -140.944410 9.594927 BFGS: 5 11:33:36 -142.184487 8.330667 BFGS: 6 11:33:36 -143.315745 7.496219 BFGS: 7 11:33:36 -144.245727 6.152118 BFGS: 8 11:33:36 -145.001526 4.837955 BFGS: 9 11:33:37 -145.588570 3.681867 BFGS: 10 11:33:37 -145.914254 1.773656 BFGS: 11 11:33:37 -145.996075 3.793562 BFGS: 12 11:33:37 -146.032189 1.861610 BFGS: 13 11:33:37 -146.036023 2.740612 BFGS: 14 11:33:37 -146.018073 3.010653 BFGS: 15 11:33:37 -146.055066 1.005868 BFGS: 16 11:33:37 -146.063739 0.433178 BFGS: 17 11:33:37 -146.068570 1.166976 BFGS: 18 11:33:37 -146.115905 2.247736 BFGS: 19 11:33:37 -145.921126 6.310786 BFGS: 20 11:33:37 -146.228580 3.053476 BFGS: 21 11:33:37 -146.366487 3.461911 BFGS: 22 11:33:37 -146.495175 4.079425 BFGS: 23 11:33:37 -146.738091 3.867433 BFGS: 24 11:33:37 -146.926623 3.759495 BFGS: 25 11:33:37 -147.125723 3.800065 BFGS: 26 11:33:37 -147.365091 3.950376 BFGS: 27 11:33:37 -147.591667 3.956993 BFGS: 28 11:33:37 -147.863491 4.084936 BFGS: 29 11:33:37 -148.197390 4.359870 BFGS: 30 11:33:37 -148.603087 4.815978 BFGS: 31 11:33:37 -149.074334 5.390378 BFGS: 32 11:33:37 -149.606895 6.046903 BFGS: 33 11:33:37 -150.197153 6.746706 BFGS: 34 11:33:37 -150.845717 7.485320 BFGS: 35 11:33:37 -151.555815 8.268711 BFGS: 36 11:33:37 -152.331469 9.077578 BFGS: 37 11:33:37 -153.180924 9.916830 BFGS: 38 11:33:37 -154.113095 10.770901 BFGS: 39 11:33:37 -155.141668 11.678030 BFGS: 40 11:33:37 -156.280322 12.563994 BFGS: 41 11:33:37 -157.541460 13.444696 BFGS: 42 11:33:37 -158.934358 14.291356 BFGS: 43 11:33:37 -160.459584 15.034261 BFGS: 44 11:33:38 -162.105023 15.577825 BFGS: 45 11:33:38 -163.838698 15.729384 BFGS: 46 11:33:38 -165.370614 15.657035 BFGS: 47 11:33:38 -166.672856 15.110335 BFGS: 48 11:33:38 -167.776573 14.242730 BFGS: 49 11:33:38 -168.746416 13.299897 BFGS: 50 11:33:38 -169.658800 12.415901 BFGS: 51 11:33:38 -170.560448 11.542566 BFGS: 52 11:33:38 -171.467087 10.656949 BFGS: 53 11:33:38 -172.375339 9.642909 BFGS: 54 11:33:38 -173.283953 8.485915 BFGS: 55 11:33:38 -174.191069 8.470304 BFGS: 56 11:33:38 -175.092893 9.788390 BFGS: 57 11:33:38 -175.985309 11.136750 BFGS: 58 11:33:38 -176.863877 12.494411 BFGS: 59 11:33:38 -177.723915 14.949263 BFGS: 60 11:33:38 -178.566706 17.173470 BFGS: 61 11:33:38 -179.386176 20.715947 BFGS: 62 11:33:38 -180.192378 22.326642 BFGS: 63 11:33:38 -180.981274 25.873686 BFGS: 64 11:33:38 -181.763647 28.362127 BFGS: 65 11:33:38 -182.540644 31.452552 BFGS: 66 11:33:38 -183.314293 34.228207 BFGS: 67 11:33:38 -184.080682 37.258028 BFGS: 68 11:33:38 -184.838892 40.074113 BFGS: 69 11:33:38 -185.590324 43.059209 BFGS: 70 11:33:38 -186.343620 45.683710 BFGS: 71 11:33:38 -187.106437 48.422112 BFGS: 72 11:33:38 -187.868757 50.142456 BFGS: 73 11:33:38 -188.687697 52.035150 BFGS: 74 11:33:38 -189.608442 52.099407 BFGS: 75 11:33:38 -190.682680 53.424990 BFGS: 76 11:33:38 -191.930561 51.476412 BFGS: 77 11:33:39 -193.393261 52.207044 BFGS: 78 11:33:39 -195.074022 49.399580 BFGS: 79 11:33:39 -197.016535 48.443520 BFGS: 80 11:33:39 -199.206800 45.740680 BFGS: 81 11:33:39 -201.643750 43.591183 BFGS: 82 11:33:39 -204.271655 40.951788 BFGS: 83 11:33:39 -207.068243 38.403847 BFGS: 84 11:33:39 -209.972008 35.688530 BFGS: 85 11:33:39 -212.949109 32.912555 BFGS: 86 11:33:39 -215.778718 30.075177 BFGS: 87 11:33:39 -218.324048 27.260390 BFGS: 88 11:33:39 -220.631735 24.281514 BFGS: 89 11:33:39 -222.717310 21.050764 BFGS: 90 11:33:39 -224.584312 17.440466 BFGS: 91 11:33:39 -226.215466 13.688886 BFGS: 92 11:33:39 -227.591249 9.691224 BFGS: 93 11:33:39 -228.404826 5.426304 BFGS: 94 11:33:39 -228.831077 3.198972 BFGS: 95 11:33:39 -229.044519 3.412067 BFGS: 96 11:33:39 -229.304109 4.070279 BFGS: 97 11:33:39 -229.532400 4.842408 BFGS: 98 11:33:39 -229.764254 5.845097 BFGS: 99 11:33:39 -230.161737 7.792270 BFGS: 100 11:33:39 -230.737519 9.640998 BFGS: 101 11:33:39 -231.545082 11.379456 BFGS: 102 11:33:39 -232.589970 13.000733 BFGS: 103 11:33:39 -233.882774 14.467690 BFGS: 104 11:33:39 -235.424091 15.775172 BFGS: 105 11:33:39 -237.209543 16.916363 BFGS: 106 11:33:40 -239.228189 17.918222 BFGS: 107 11:33:40 -241.466018 18.772652 BFGS: 108 11:33:40 -243.904506 19.458515 BFGS: 109 11:33:40 -246.519818 19.938740 BFGS: 110 11:33:40 -249.274553 20.158531 BFGS: 111 11:33:40 -252.036467 20.059295 BFGS: 112 11:33:40 -254.834079 19.591175 BFGS: 113 11:33:40 -257.630780 18.671303 BFGS: 114 11:33:40 -260.361779 17.179251 BFGS: 115 11:33:40 -262.942791 15.010352 BFGS: 116 11:33:40 -265.283642 12.087508 BFGS: 117 11:33:40 -267.294185 8.453533 BFGS: 118 11:33:40 -268.667262 6.423060 BFGS: 119 11:33:40 -269.589340 5.906676 BFGS: 120 11:33:40 -270.234782 5.501135 BFGS: 121 11:33:40 -270.682679 5.066649 BFGS: 122 11:33:40 -270.969478 5.079246 BFGS: 123 11:33:40 -271.115619 5.263935 BFGS: 124 11:33:40 -271.258426 4.462542 BFGS: 125 11:33:40 -271.429552 2.752225 BFGS: 126 11:33:40 -271.487560 1.969207 BFGS: 127 11:33:40 -271.511753 1.354730 BFGS: 128 11:33:40 -271.525330 0.824721 BFGS: 129 11:33:40 -271.530274 0.639609 BFGS: 130 11:33:40 -271.532134 0.569904 BFGS: 131 11:33:40 -271.533595 0.391175 BFGS: 132 11:33:40 -271.534733 0.219872 BFGS: 133 11:33:41 -271.535328 0.167330 BFGS: 134 11:33:41 -271.535530 0.072864 BFGS: 135 11:33:41 -271.535571 0.019262 BFGS: 136 11:33:41 -271.535576 0.006572 BFGS: 137 11:33:41 -271.535576 0.002469 BFGS: 138 11:33:41 -271.535576 0.000991 BFGS: 139 11:33:41 -271.535576 0.000642 BFGS: 140 11:33:41 -271.535576 0.000342 BFGS: 141 11:33:41 -271.535576 0.000099 BFGS: 142 11:33:41 -271.535576 0.000034 BFGS: 143 11:33:41 -271.535576 0.000017 BFGS: 144 11:33:41 -271.535576 0.000008 BFGS: 145 11:33:41 -271.535576 0.000005 BFGS: 146 11:33:41 -271.535576 0.000003 BFGS: 147 11:33:41 -271.535576 0.000002 BFGS: 148 11:33:41 -271.535576 0.000001 BFGS: 149 11:33:41 -271.535576 0.000001 BFGS: 150 11:33:41 -271.535576 0.000000 BFGS: 151 11:33:41 -271.535576 0.000000 BFGS: 152 11:33:41 -271.535576 0.000000 BFGS: 153 11:33:41 -271.535576 0.000000 BFGS: 154 11:33:41 -271.535576 0.000000 BFGS: 155 11:33:41 -271.535576 0.000000 BFGS: 156 11:33:41 -271.535576 0.000000 BFGS: 157 11:33:41 -271.535576 0.000000 BFGS: 158 11:33:41 -271.535576 0.000000 BFGS: 159 11:33:41 -271.535576 0.000000 Minimization converged after 159 steps. Maximum force component: 1.0905332472450034e-08 eV/Angstrom Maximum stress component: 2.6660963582202087e-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([[2.9647090638232085, -1.2639866912349642e-17, 1.153761255475764e-18], [-1.4823545319116043, 2.567513364100882, 2.3075225109515276e-18], [2.8857171287034284e-18, 8.330347805310177e-18, 7.333489880715587]]) forces = [[-9.75722877e-28 -2.81666933e-27 -2.47961028e-09] [-2.09322576e-27 -6.04262227e-27 -5.31952690e-09] [ 4.29123176e-27 1.23877191e-26 1.09053325e-08] [ 7.31080676e-28 2.11044813e-27 1.85789961e-09] [ 1.13092782e-27 3.35832641e-27 2.93743044e-09] [ 1.56604821e-27 4.52079179e-27 3.97980752e-09] [-7.62928477e-28 -2.20238481e-27 -1.93883462e-09] [-3.03551876e-27 -8.76278786e-27 -7.71418164e-09] [-1.29976108e-27 -3.93932505e-27 -3.42988432e-09] [ 4.22918447e-28 1.40809838e-27 1.20155898e-09]] stress = [-2.66609636e-10 -2.66609636e-10 3.90928677e-11 -1.18926772e-27 -4.11974423e-28 -9.56268704e-27] energy per atom = -27.1535576483108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0