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 15:24:04 -134.704592 12.1516 BFGS: 1 15:24:04 -136.406932 11.4757 BFGS: 2 15:24:05 -138.046340 11.0867 BFGS: 3 15:24:05 -139.521827 9.9844 BFGS: 4 15:24:05 -140.944410 9.5949 BFGS: 5 15:24:05 -142.184487 8.3307 BFGS: 6 15:24:05 -143.315745 7.4962 BFGS: 7 15:24:05 -144.245727 6.1521 BFGS: 8 15:24:05 -145.001526 4.8380 BFGS: 9 15:24:05 -145.588570 3.6819 BFGS: 10 15:24:05 -145.914254 1.7737 BFGS: 11 15:24:05 -145.996075 3.7936 BFGS: 12 15:24:05 -146.032189 1.8616 BFGS: 13 15:24:05 -146.036023 2.7406 BFGS: 14 15:24:05 -146.018073 3.0107 BFGS: 15 15:24:05 -146.055066 1.0059 BFGS: 16 15:24:05 -146.063739 0.4332 BFGS: 17 15:24:05 -146.068570 1.1670 BFGS: 18 15:24:06 -146.115905 2.2477 BFGS: 19 15:24:06 -145.921126 6.3108 BFGS: 20 15:24:06 -146.228580 3.0535 BFGS: 21 15:24:06 -146.366487 3.4619 BFGS: 22 15:24:06 -146.495175 4.0794 BFGS: 23 15:24:06 -146.738091 3.8674 BFGS: 24 15:24:06 -146.926623 3.7595 BFGS: 25 15:24:06 -147.125723 3.8001 BFGS: 26 15:24:06 -147.365091 3.9504 BFGS: 27 15:24:06 -147.591667 3.9570 BFGS: 28 15:24:06 -147.863491 4.0849 BFGS: 29 15:24:06 -148.197390 4.3599 BFGS: 30 15:24:06 -148.603087 4.8160 BFGS: 31 15:24:06 -149.074334 5.3904 BFGS: 32 15:24:06 -149.606895 6.0469 BFGS: 33 15:24:06 -150.197153 6.7467 BFGS: 34 15:24:06 -150.845717 7.4853 BFGS: 35 15:24:06 -151.555815 8.2687 BFGS: 36 15:24:06 -152.331469 9.0776 BFGS: 37 15:24:07 -153.180924 9.9168 BFGS: 38 15:24:07 -154.113095 10.7709 BFGS: 39 15:24:07 -155.141668 11.6780 BFGS: 40 15:24:07 -156.280322 12.5640 BFGS: 41 15:24:07 -157.541460 13.4447 BFGS: 42 15:24:07 -158.934358 14.2914 BFGS: 43 15:24:07 -160.459584 15.0343 BFGS: 44 15:24:07 -162.105023 15.5778 BFGS: 45 15:24:07 -163.838698 15.7294 BFGS: 46 15:24:07 -165.370614 15.6570 BFGS: 47 15:24:07 -166.672856 15.1103 BFGS: 48 15:24:07 -167.776573 14.2427 BFGS: 49 15:24:07 -168.746416 13.2999 BFGS: 50 15:24:07 -169.658800 12.4159 BFGS: 51 15:24:07 -170.560448 11.5426 BFGS: 52 15:24:07 -171.467087 10.6569 BFGS: 53 15:24:07 -172.375339 9.6429 BFGS: 54 15:24:07 -173.283953 8.4859 BFGS: 55 15:24:07 -174.191069 8.4703 BFGS: 56 15:24:07 -175.092893 9.7884 BFGS: 57 15:24:07 -175.985309 11.1368 BFGS: 58 15:24:07 -176.863877 12.4944 BFGS: 59 15:24:07 -177.723915 14.9493 BFGS: 60 15:24:07 -178.566706 17.1735 BFGS: 61 15:24:07 -179.386176 20.7159 BFGS: 62 15:24:07 -180.192378 22.3266 BFGS: 63 15:24:07 -180.981274 25.8737 BFGS: 64 15:24:07 -181.763647 28.3621 BFGS: 65 15:24:07 -182.540644 31.4526 BFGS: 66 15:24:07 -183.314293 34.2282 BFGS: 67 15:24:07 -184.080682 37.2580 BFGS: 68 15:24:07 -184.838892 40.0741 BFGS: 69 15:24:07 -185.590324 43.0592 BFGS: 70 15:24:07 -186.343620 45.6837 BFGS: 71 15:24:08 -187.106437 48.4221 BFGS: 72 15:24:08 -187.868757 50.1425 BFGS: 73 15:24:08 -188.687697 52.0352 BFGS: 74 15:24:08 -189.608442 52.0994 BFGS: 75 15:24:08 -190.682680 53.4250 BFGS: 76 15:24:08 -191.930561 51.4764 BFGS: 77 15:24:08 -193.393261 52.2070 BFGS: 78 15:24:08 -195.074022 49.3996 BFGS: 79 15:24:08 -197.016535 48.4435 BFGS: 80 15:24:08 -199.206800 45.7407 BFGS: 81 15:24:08 -201.643750 43.5912 BFGS: 82 15:24:08 -204.271655 40.9518 BFGS: 83 15:24:08 -207.068243 38.4038 BFGS: 84 15:24:08 -209.972008 35.6885 BFGS: 85 15:24:08 -212.949109 32.9126 BFGS: 86 15:24:08 -215.778718 30.0752 BFGS: 87 15:24:08 -218.324048 27.2604 BFGS: 88 15:24:08 -220.631735 24.2815 BFGS: 89 15:24:08 -222.717310 21.0508 BFGS: 90 15:24:08 -224.584312 17.4405 BFGS: 91 15:24:08 -226.215466 13.6889 BFGS: 92 15:24:08 -227.591249 9.6912 BFGS: 93 15:24:08 -228.404826 5.4263 BFGS: 94 15:24:08 -228.831077 3.1990 BFGS: 95 15:24:08 -229.044519 3.4121 BFGS: 96 15:24:08 -229.304109 4.0703 BFGS: 97 15:24:08 -229.532400 4.8424 BFGS: 98 15:24:08 -229.764254 5.8451 BFGS: 99 15:24:08 -230.161737 7.7923 BFGS: 100 15:24:08 -230.737519 9.6410 BFGS: 101 15:24:08 -231.545082 11.3795 BFGS: 102 15:24:09 -232.589970 13.0007 BFGS: 103 15:24:09 -233.882774 14.4677 BFGS: 104 15:24:09 -235.424091 15.7752 BFGS: 105 15:24:09 -237.209543 16.9164 BFGS: 106 15:24:09 -239.228189 17.9182 BFGS: 107 15:24:09 -241.466018 18.7727 BFGS: 108 15:24:09 -243.904506 19.4585 BFGS: 109 15:24:09 -246.519818 19.9387 BFGS: 110 15:24:09 -249.274553 20.1585 BFGS: 111 15:24:09 -252.036467 20.0593 BFGS: 112 15:24:09 -254.834079 19.5912 BFGS: 113 15:24:09 -257.630780 18.6713 BFGS: 114 15:24:09 -260.361779 17.1793 BFGS: 115 15:24:09 -262.942791 15.0104 BFGS: 116 15:24:09 -265.283642 12.0875 BFGS: 117 15:24:09 -267.294185 8.4535 BFGS: 118 15:24:09 -268.667262 6.4231 BFGS: 119 15:24:09 -269.589340 5.9067 BFGS: 120 15:24:09 -270.234782 5.5011 BFGS: 121 15:24:09 -270.682679 5.0666 BFGS: 122 15:24:09 -270.969478 5.0792 BFGS: 123 15:24:09 -271.115619 5.2639 BFGS: 124 15:24:09 -271.258426 4.4625 BFGS: 125 15:24:09 -271.429552 2.7522 BFGS: 126 15:24:09 -271.487560 1.9692 BFGS: 127 15:24:09 -271.511753 1.3547 BFGS: 128 15:24:09 -271.525330 0.8247 BFGS: 129 15:24:09 -271.530274 0.6396 BFGS: 130 15:24:09 -271.532134 0.5699 BFGS: 131 15:24:10 -271.533595 0.3912 BFGS: 132 15:24:10 -271.534733 0.2199 BFGS: 133 15:24:10 -271.535328 0.1673 BFGS: 134 15:24:10 -271.535530 0.0729 BFGS: 135 15:24:10 -271.535571 0.0193 BFGS: 136 15:24:10 -271.535576 0.0066 BFGS: 137 15:24:10 -271.535576 0.0025 BFGS: 138 15:24:10 -271.535576 0.0010 BFGS: 139 15:24:10 -271.535576 0.0006 BFGS: 140 15:24:10 -271.535576 0.0003 BFGS: 141 15:24:10 -271.535576 0.0001 BFGS: 142 15:24:10 -271.535576 0.0000 BFGS: 143 15:24:10 -271.535576 0.0000 BFGS: 144 15:24:10 -271.535576 0.0000 BFGS: 145 15:24:10 -271.535576 0.0000 BFGS: 146 15:24:10 -271.535576 0.0000 BFGS: 147 15:24:10 -271.535576 0.0000 BFGS: 148 15:24:10 -271.535576 0.0000 BFGS: 149 15:24:10 -271.535576 0.0000 BFGS: 150 15:24:10 -271.535576 0.0000 BFGS: 151 15:24:10 -271.535576 0.0000 BFGS: 152 15:24:10 -271.535576 0.0000 BFGS: 153 15:24:10 -271.535576 0.0000 BFGS: 154 15:24:10 -271.535576 0.0000 BFGS: 155 15:24:10 -271.535576 0.0000 BFGS: 156 15:24:10 -271.535576 0.0000 BFGS: 157 15:24:10 -271.535576 0.0000 BFGS: 158 15:24:10 -271.535576 0.0000 BFGS: 159 15:24:11 -271.535576 0.0000 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