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_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 14:29:17 -93.253643 12.5864 BFGS: 1 14:29:17 -94.363707 6.2904 BFGS: 2 14:29:17 -94.398884 1.4177 BFGS: 3 14:29:17 -94.428332 1.7161 BFGS: 4 14:29:17 -94.222522 9.1827 BFGS: 5 14:29:17 -94.456006 1.6145 BFGS: 6 14:29:17 -94.474166 1.0975 BFGS: 7 14:29:17 -94.470384 1.9338 BFGS: 8 14:29:17 -94.482858 0.2584 BFGS: 9 14:29:17 -94.483754 0.1254 BFGS: 10 14:29:17 -94.484967 0.2739 BFGS: 11 14:29:17 -94.487234 0.6003 BFGS: 12 14:29:17 -94.495152 1.3426 BFGS: 13 14:29:17 -94.503830 1.7998 BFGS: 14 14:29:17 -94.513523 2.1250 BFGS: 15 14:29:17 -94.523895 2.3867 BFGS: 16 14:29:17 -94.534704 2.6145 BFGS: 17 14:29:17 -94.545803 2.8228 BFGS: 18 14:29:17 -94.557100 3.0183 BFGS: 19 14:29:17 -94.568543 3.2039 BFGS: 20 14:29:18 -94.580095 3.3811 BFGS: 21 14:29:18 -94.591725 3.5504 BFGS: 22 14:29:18 -94.603403 3.7120 BFGS: 23 14:29:18 -94.615101 3.8657 BFGS: 24 14:29:18 -94.626787 4.0114 BFGS: 25 14:29:18 -94.638429 4.1485 BFGS: 26 14:29:18 -94.649993 4.2766 BFGS: 27 14:29:18 -94.661444 4.3948 BFGS: 28 14:29:18 -94.672746 4.5025 BFGS: 29 14:29:18 -94.683861 4.5985 BFGS: 30 14:29:18 -94.694754 4.6814 BFGS: 31 14:29:18 -94.705391 4.7498 BFGS: 32 14:29:18 -94.715738 4.8015 BFGS: 33 14:29:18 -94.725772 4.8341 BFGS: 34 14:29:18 -94.735474 4.8442 BFGS: 35 14:29:18 -94.744840 4.8276 BFGS: 36 14:29:18 -94.753884 4.7785 BFGS: 37 14:29:18 -94.762652 4.6888 BFGS: 38 14:29:19 -94.771231 4.5468 BFGS: 39 14:29:19 -94.779781 4.3348 BFGS: 40 14:29:19 -94.788576 4.0233 BFGS: 41 14:29:19 -94.798104 3.5578 BFGS: 42 14:29:19 -94.809346 2.8094 BFGS: 43 14:29:19 -94.823553 1.4445 BFGS: 44 14:29:19 -94.832315 0.6023 BFGS: 45 14:29:19 -94.837392 0.1216 BFGS: 46 14:29:19 -94.838772 0.0640 BFGS: 47 14:29:19 -94.838843 0.0387 BFGS: 48 14:29:19 -94.838852 0.0080 BFGS: 49 14:29:19 -94.838852 0.0006 BFGS: 50 14:29:19 -94.838852 0.0000 BFGS: 51 14:29:19 -94.838852 0.0000 BFGS: 52 14:29:19 -94.838852 0.0000 BFGS: 53 14:29:19 -94.838852 0.0000 BFGS: 54 14:29:19 -94.838852 0.0000 BFGS: 55 14:29:20 -94.838852 0.0001 BFGS: 56 14:29:20 -94.838852 0.0001 BFGS: 57 14:29:20 -94.838852 0.0002 BFGS: 58 14:29:20 -94.838852 0.0004 BFGS: 59 14:29:20 -94.838852 0.0006 BFGS: 60 14:29:20 -94.838852 0.0010 BFGS: 61 14:29:20 -94.838852 0.0016 BFGS: 62 14:29:20 -94.838852 0.0027 BFGS: 63 14:29:20 -94.838852 0.0046 BFGS: 64 14:29:20 -94.838853 0.0068 BFGS: 65 14:29:20 -94.838853 0.0085 BFGS: 66 14:29:20 -94.838854 0.0097 BFGS: 67 14:29:20 -94.838855 0.0108 BFGS: 68 14:29:20 -94.838856 0.0116 BFGS: 69 14:29:20 -94.838857 0.0122 BFGS: 70 14:29:20 -94.838859 0.0128 BFGS: 71 14:29:20 -94.838861 0.0131 BFGS: 72 14:29:21 -94.838864 0.0132 BFGS: 73 14:29:21 -94.838867 0.0132 BFGS: 74 14:29:21 -94.838871 0.0128 BFGS: 75 14:29:21 -94.838876 0.0122 BFGS: 76 14:29:21 -94.838881 0.0113 BFGS: 77 14:29:21 -94.838887 0.0100 BFGS: 78 14:29:21 -94.838893 0.0084 BFGS: 79 14:29:21 -94.838901 0.0064 BFGS: 80 14:29:21 -94.838909 0.0069 BFGS: 81 14:29:21 -94.838919 0.0077 BFGS: 82 14:29:21 -94.838930 0.0085 BFGS: 83 14:29:21 -94.838941 0.0095 BFGS: 84 14:29:21 -94.838954 0.0105 BFGS: 85 14:29:21 -94.838968 0.0142 BFGS: 86 14:29:21 -94.838983 0.0191 BFGS: 87 14:29:21 -94.838999 0.0244 BFGS: 88 14:29:21 -94.839016 0.0301 BFGS: 89 14:29:22 -94.839035 0.0362 BFGS: 90 14:29:22 -94.839054 0.0427 BFGS: 91 14:29:22 -94.839074 0.0495 BFGS: 92 14:29:22 -94.839095 0.0565 BFGS: 93 14:29:22 -94.839116 0.0638 BFGS: 94 14:29:22 -94.839138 0.0721 BFGS: 95 14:29:22 -94.839162 0.0813 BFGS: 96 14:29:22 -94.839187 0.0913 BFGS: 97 14:29:22 -94.839216 0.1023 BFGS: 98 14:29:22 -94.839248 0.1140 BFGS: 99 14:29:22 -94.839286 0.1264 BFGS: 100 14:29:22 -94.839331 0.1393 BFGS: 101 14:29:22 -94.839385 0.1525 BFGS: 102 14:29:22 -94.839449 0.1659 BFGS: 103 14:29:22 -94.839527 0.1796 BFGS: 104 14:29:22 -94.839620 0.1936 BFGS: 105 14:29:23 -94.839733 0.2078 BFGS: 106 14:29:23 -94.839868 0.2224 BFGS: 107 14:29:23 -94.840028 0.2375 BFGS: 108 14:29:23 -94.840219 0.2529 BFGS: 109 14:29:23 -94.840443 0.2689 BFGS: 110 14:29:23 -94.840705 0.2853 BFGS: 111 14:29:23 -94.841012 0.3023 BFGS: 112 14:29:23 -94.841366 0.3199 BFGS: 113 14:29:23 -94.841775 0.3381 BFGS: 114 14:29:23 -94.842244 0.3569 BFGS: 115 14:29:23 -94.842779 0.3764 BFGS: 116 14:29:23 -94.843385 0.3966 BFGS: 117 14:29:23 -94.844071 0.4175 BFGS: 118 14:29:23 -94.844841 0.4391 BFGS: 119 14:29:23 -94.845703 0.4615 BFGS: 120 14:29:23 -94.846663 0.4847 BFGS: 121 14:29:24 -94.847727 0.5087 BFGS: 122 14:29:24 -94.848900 0.5336 BFGS: 123 14:29:24 -94.850188 0.5594 BFGS: 124 14:29:24 -94.851596 0.5861 BFGS: 125 14:29:24 -94.853126 0.6138 BFGS: 126 14:29:24 -94.854780 0.6426 BFGS: 127 14:29:24 -94.856560 0.6724 BFGS: 128 14:29:24 -94.858463 0.7033 BFGS: 129 14:29:24 -94.860486 0.7355 BFGS: 130 14:29:24 -94.862621 0.7689 BFGS: 131 14:29:24 -94.864859 0.8037 BFGS: 132 14:29:24 -94.867183 0.8399 BFGS: 133 14:29:24 -94.869574 0.8776 BFGS: 134 14:29:24 -94.872006 0.9170 BFGS: 135 14:29:24 -94.874441 0.9578 BFGS: 136 14:29:25 -94.876851 1.0010 BFGS: 137 14:29:25 -94.879203 1.0463 BFGS: 138 14:29:25 -94.881460 1.0939 BFGS: 139 14:29:25 -94.883584 1.1439 BFGS: 140 14:29:25 -94.885537 1.1964 BFGS: 141 14:29:25 -94.887293 1.2511 BFGS: 142 14:29:25 -94.888856 1.3079 BFGS: 143 14:29:25 -94.890317 1.3656 BFGS: 144 14:29:25 -94.892009 1.4207 BFGS: 145 14:29:25 -94.894822 1.4632 BFGS: 146 14:29:25 -94.900779 1.4664 BFGS: 147 14:29:25 -94.911487 1.3831 BFGS: 148 14:29:25 -94.928590 1.1860 BFGS: 149 14:29:26 -94.952490 0.9143 BFGS: 150 14:29:26 -94.982744 0.6520 BFGS: 151 14:29:26 -95.018449 0.6321 BFGS: 152 14:29:26 -95.056946 0.5759 BFGS: 153 14:29:26 -95.095150 0.4858 BFGS: 154 14:29:26 -95.128519 0.3661 BFGS: 155 14:29:26 -95.152708 0.2203 BFGS: 156 14:29:26 -95.163865 0.1864 BFGS: 157 14:29:26 -95.164644 0.0901 BFGS: 158 14:29:26 -95.165289 0.0093 BFGS: 159 14:29:26 -95.165399 0.0116 BFGS: 160 14:29:26 -95.165407 0.0023 BFGS: 161 14:29:26 -95.165407 0.0001 BFGS: 162 14:29:27 -95.165407 0.0002 BFGS: 163 14:29:27 -95.165407 0.0000 BFGS: 164 14:29:27 -95.165407 0.0000 BFGS: 165 14:29:27 -95.165407 0.0000 Minimization converged after 165 steps. Maximum force component: 6.633656205548877e-09 eV/Angstrom Maximum stress component: 5.383768010720572e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.15838341e-29 4.11018715e-29 2.50000000e-01] [2.31689689e-29 4.69735674e-29 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 9.16320165e-01] [6.66666667e-01 3.33333333e-01 4.16320165e-01] [6.66666667e-01 3.33333333e-01 8.36798349e-02] [3.33333333e-01 6.66666667e-01 5.83679835e-01] [3.33333333e-01 6.66666667e-01 8.36683106e-02] [6.66666667e-01 3.33333333e-01 5.83668311e-01] [6.66666667e-01 3.33333333e-01 9.16331689e-01] [3.33333333e-01 6.66666667e-01 4.16331689e-01]] cellpar = Cell([[2.4821397369191933, -3.873030482735365e-18, 4.169739681058754e-16], [-1.2410698684595967, 2.149596067914852, 1.629910933764124e-14], [5.264834404852758e-15, 2.6615956860100364e-13, 18.660975001360242]]) forces = [[ 6.52687667e-31 1.13048820e-30 8.79110974e-45] [-6.52687667e-31 -1.13048820e-30 -8.79110974e-45] [-5.87418900e-30 1.13048820e-30 7.69466153e-45] [ 5.87418900e-30 -1.13048820e-30 -7.69466153e-45] [-1.87155432e-24 -9.46151544e-23 -6.63365621e-09] [-1.87156411e-24 -9.46151556e-23 -6.63365621e-09] [ 1.87155154e-24 9.46151592e-23 6.63365621e-09] [ 1.87155889e-24 9.46151556e-23 6.63365621e-09] [-1.10896360e-24 -5.60631077e-23 -3.93069549e-09] [-1.10897356e-24 -5.60631041e-23 -3.93069549e-09] [ 1.10896736e-24 5.60631103e-23 3.93069549e-09] [ 1.10897388e-24 5.60631035e-23 3.93069549e-09]] stress = [ 5.38376801e-10 5.38376801e-10 -1.86312878e-10 -5.78199440e-24 -9.27813637e-25 2.79767324e-25] energy per atom = -7.832774309342937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0