element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:29:18 -88.826667 1.2679 BFGS: 1 14:29:18 -88.871107 1.1803 BFGS: 2 14:29:18 -88.977012 0.9304 BFGS: 3 14:29:18 -89.057352 0.6684 BFGS: 4 14:29:18 -89.110902 0.3937 BFGS: 5 14:29:18 -89.136404 0.1059 BFGS: 6 14:29:18 -89.138544 0.0577 BFGS: 7 14:29:18 -89.138646 0.0578 BFGS: 8 14:29:18 -89.144608 0.0595 BFGS: 9 14:29:18 -89.150535 0.0611 BFGS: 10 14:29:18 -89.156484 0.0707 BFGS: 11 14:29:18 -89.162436 0.0918 BFGS: 12 14:29:18 -89.168386 0.1125 BFGS: 13 14:29:18 -89.174321 0.1329 BFGS: 14 14:29:18 -89.180227 0.1529 BFGS: 15 14:29:18 -89.186089 0.1727 BFGS: 16 14:29:18 -89.191884 0.1921 BFGS: 17 14:29:18 -89.197587 0.2112 BFGS: 18 14:29:18 -89.203168 0.2300 BFGS: 19 14:29:19 -89.208593 0.2484 BFGS: 20 14:29:19 -89.213822 0.2665 BFGS: 21 14:29:19 -89.218812 0.2841 BFGS: 22 14:29:19 -89.223513 0.3013 BFGS: 23 14:29:19 -89.227870 0.3179 BFGS: 24 14:29:19 -89.231827 0.3340 BFGS: 25 14:29:19 -89.235322 0.3492 BFGS: 26 14:29:19 -89.238297 0.3635 BFGS: 27 14:29:19 -89.240706 0.3765 BFGS: 28 14:29:19 -89.242544 0.3875 BFGS: 29 14:29:19 -89.243928 0.3950 BFGS: 30 14:29:19 -89.245321 0.3944 BFGS: 31 14:29:19 -89.248166 0.3773 BFGS: 32 14:29:19 -89.254208 0.3245 BFGS: 33 14:29:19 -89.267192 0.1535 BFGS: 34 14:29:19 -89.274018 0.0364 BFGS: 35 14:29:19 -89.275449 0.0199 BFGS: 36 14:29:19 -89.275598 0.0145 BFGS: 37 14:29:20 -89.275637 0.0115 BFGS: 38 14:29:20 -89.275676 0.0060 BFGS: 39 14:29:20 -89.275695 0.0013 BFGS: 40 14:29:20 -89.275698 0.0005 BFGS: 41 14:29:20 -89.275699 0.0001 BFGS: 42 14:29:20 -89.275699 0.0000 BFGS: 43 14:29:20 -89.275699 0.0000 BFGS: 44 14:29:20 -89.275699 0.0000 BFGS: 45 14:29:20 -89.275699 0.0000 BFGS: 46 14:29:20 -89.275699 0.0000 BFGS: 47 14:29:20 -89.275699 0.0000 BFGS: 48 14:29:20 -89.275699 0.0000 BFGS: 49 14:29:20 -89.275699 0.0001 BFGS: 50 14:29:20 -89.275699 0.0001 BFGS: 51 14:29:20 -89.275699 0.0002 BFGS: 52 14:29:20 -89.275699 0.0003 BFGS: 53 14:29:20 -89.275699 0.0005 BFGS: 54 14:29:20 -89.275699 0.0009 BFGS: 55 14:29:21 -89.275700 0.0016 BFGS: 56 14:29:21 -89.275700 0.0022 BFGS: 57 14:29:21 -89.275702 0.0026 BFGS: 58 14:29:21 -89.275704 0.0028 BFGS: 59 14:29:21 -89.275707 0.0029 BFGS: 60 14:29:21 -89.275711 0.0029 BFGS: 61 14:29:21 -89.275716 0.0027 BFGS: 62 14:29:21 -89.275722 0.0025 BFGS: 63 14:29:21 -89.275729 0.0022 BFGS: 64 14:29:21 -89.275737 0.0020 BFGS: 65 14:29:21 -89.275747 0.0016 BFGS: 66 14:29:21 -89.275757 0.0013 BFGS: 67 14:29:21 -89.275770 0.0009 BFGS: 68 14:29:21 -89.275784 0.0005 BFGS: 69 14:29:21 -89.275800 0.0003 BFGS: 70 14:29:21 -89.275818 0.0009 BFGS: 71 14:29:21 -89.275838 0.0014 BFGS: 72 14:29:22 -89.275862 0.0019 BFGS: 73 14:29:22 -89.275888 0.0024 BFGS: 74 14:29:22 -89.275918 0.0029 BFGS: 75 14:29:22 -89.275951 0.0034 BFGS: 76 14:29:22 -89.275989 0.0039 BFGS: 77 14:29:22 -89.276032 0.0044 BFGS: 78 14:29:22 -89.276081 0.0049 BFGS: 79 14:29:22 -89.276136 0.0054 BFGS: 80 14:29:22 -89.276198 0.0058 BFGS: 81 14:29:22 -89.276267 0.0062 BFGS: 82 14:29:22 -89.276346 0.0067 BFGS: 83 14:29:22 -89.276435 0.0071 BFGS: 84 14:29:22 -89.276536 0.0074 BFGS: 85 14:29:22 -89.276650 0.0078 BFGS: 86 14:29:22 -89.276780 0.0082 BFGS: 87 14:29:22 -89.276926 0.0085 BFGS: 88 14:29:22 -89.277090 0.0088 BFGS: 89 14:29:22 -89.277276 0.0091 BFGS: 90 14:29:23 -89.277485 0.0094 BFGS: 91 14:29:23 -89.277721 0.0097 BFGS: 92 14:29:23 -89.277986 0.0100 BFGS: 93 14:29:23 -89.278285 0.0102 BFGS: 94 14:29:23 -89.278621 0.0105 BFGS: 95 14:29:23 -89.278999 0.0108 BFGS: 96 14:29:23 -89.279423 0.0110 BFGS: 97 14:29:23 -89.279900 0.0113 BFGS: 98 14:29:23 -89.280434 0.0116 BFGS: 99 14:29:23 -89.281034 0.0118 BFGS: 100 14:29:23 -89.281705 0.0121 BFGS: 101 14:29:23 -89.282457 0.0124 BFGS: 102 14:29:23 -89.283298 0.0127 BFGS: 103 14:29:23 -89.284237 0.0130 BFGS: 104 14:29:23 -89.285286 0.0134 BFGS: 105 14:29:23 -89.286455 0.0137 BFGS: 106 14:29:23 -89.287759 0.0141 BFGS: 107 14:29:24 -89.289209 0.0146 BFGS: 108 14:29:24 -89.290821 0.0150 BFGS: 109 14:29:24 -89.292610 0.0155 BFGS: 110 14:29:24 -89.294592 0.0161 BFGS: 111 14:29:24 -89.296785 0.0166 BFGS: 112 14:29:24 -89.299207 0.0173 BFGS: 113 14:29:24 -89.301877 0.0180 BFGS: 114 14:29:24 -89.304813 0.0187 BFGS: 115 14:29:24 -89.308037 0.0195 BFGS: 116 14:29:24 -89.311567 0.0203 BFGS: 117 14:29:24 -89.315422 0.0212 BFGS: 118 14:29:24 -89.319622 0.0221 BFGS: 119 14:29:24 -89.324182 0.0231 BFGS: 120 14:29:24 -89.329117 0.0241 BFGS: 121 14:29:24 -89.334437 0.0252 BFGS: 122 14:29:24 -89.340149 0.0262 BFGS: 123 14:29:25 -89.346251 0.0272 BFGS: 124 14:29:25 -89.352733 0.0282 BFGS: 125 14:29:25 -89.359572 0.0290 BFGS: 126 14:29:25 -89.366729 0.0297 BFGS: 127 14:29:25 -89.374145 0.0301 BFGS: 128 14:29:25 -89.381683 0.0301 BFGS: 129 14:29:25 -89.389118 0.0294 BFGS: 130 14:29:25 -89.396062 0.0275 BFGS: 131 14:29:25 -89.401138 0.0243 BFGS: 132 14:29:25 -89.403301 0.0196 BFGS: 133 14:29:25 -89.403377 0.0187 BFGS: 134 14:29:25 -89.403411 0.0176 BFGS: 135 14:29:25 -89.403679 0.0068 BFGS: 136 14:29:25 -89.403734 0.0032 BFGS: 137 14:29:25 -89.403739 0.0005 BFGS: 138 14:29:25 -89.403739 0.0000 BFGS: 139 14:29:26 -89.403739 0.0000 BFGS: 140 14:29:26 -89.403739 0.0000 BFGS: 141 14:29:26 -89.403739 0.0000 Minimization converged after 141 steps. Maximum force component: 3.654326308718289e-10 eV/Angstrom Maximum stress component: 4.323336107854097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.76886633e-29 5.42357069e-29 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.16239129e-01] [6.66666667e-01 3.33333333e-01 4.16239129e-01] [6.66666667e-01 3.33333333e-01 8.37608708e-02] [3.33333333e-01 6.66666667e-01 5.83760871e-01] [3.33333333e-01 6.66666667e-01 8.37228303e-02] [6.66666667e-01 3.33333333e-01 5.83722830e-01] [6.66666667e-01 3.33333333e-01 9.16277170e-01] [3.33333333e-01 6.66666667e-01 4.16277170e-01]] cellpar = Cell([[2.418504998286171, -7.17730366934713e-18, 4.094179575612041e-16], [-1.2092524991430855, 2.0944867676954684, 1.736542777210512e-14], [5.455398928340062e-15, 2.923561032650219e-13, 19.812568709355478]]) forces = [[ 1.27190936e-30 -2.20301164e-30 -1.82652094e-44] [-1.90786404e-30 1.10150582e-30 8.91728883e-45] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.00620117e-25 5.39235893e-24 3.65432631e-10] [ 1.00627113e-25 5.39235783e-24 3.65432631e-10] [-1.00620753e-25 -5.39236003e-24 -3.65432631e-10] [-1.00622661e-25 -5.39235673e-24 -3.65432631e-10] [ 3.07216258e-26 1.64641429e-24 1.11575144e-10] [ 3.07259980e-26 1.64641333e-24 1.11575144e-10] [-3.07209899e-26 -1.64641649e-24 -1.11575144e-10] [-3.07244876e-26 -1.64641264e-24 -1.11575144e-10]] stress = [-4.32333611e-11 -4.32333611e-11 1.45811217e-11 4.67801939e-25 9.22904904e-26 2.56548902e-26] energy per atom = -7.45031160407325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0