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 15:21:21 -93.253643 12.586437 BFGS: 1 15:21:21 -94.363707 6.290431 BFGS: 2 15:21:21 -94.398884 1.417703 BFGS: 3 15:21:21 -94.428332 1.716061 BFGS: 4 15:21:21 -94.222522 9.182740 BFGS: 5 15:21:21 -94.456006 1.614477 BFGS: 6 15:21:21 -94.474166 1.097509 BFGS: 7 15:21:21 -94.470384 1.933792 BFGS: 8 15:21:21 -94.482858 0.258381 BFGS: 9 15:21:22 -94.483754 0.125432 BFGS: 10 15:21:22 -94.484967 0.273865 BFGS: 11 15:21:22 -94.487234 0.600312 BFGS: 12 15:21:22 -94.495152 1.342615 BFGS: 13 15:21:22 -94.503830 1.799796 BFGS: 14 15:21:22 -94.513523 2.125039 BFGS: 15 15:21:22 -94.523895 2.386676 BFGS: 16 15:21:22 -94.534704 2.614548 BFGS: 17 15:21:22 -94.545803 2.822832 BFGS: 18 15:21:22 -94.557100 3.018258 BFGS: 19 15:21:22 -94.568543 3.203885 BFGS: 20 15:21:22 -94.580095 3.381070 BFGS: 21 15:21:22 -94.591725 3.550375 BFGS: 22 15:21:22 -94.603403 3.711951 BFGS: 23 15:21:22 -94.615101 3.865700 BFGS: 24 15:21:22 -94.626787 4.011351 BFGS: 25 15:21:22 -94.638429 4.148487 BFGS: 26 15:21:22 -94.649993 4.276553 BFGS: 27 15:21:22 -94.661444 4.394849 BFGS: 28 15:21:22 -94.672746 4.502510 BFGS: 29 15:21:23 -94.683861 4.598474 BFGS: 30 15:21:23 -94.694754 4.681438 BFGS: 31 15:21:23 -94.705391 4.749790 BFGS: 32 15:21:23 -94.715738 4.801521 BFGS: 33 15:21:23 -94.725772 4.834087 BFGS: 34 15:21:23 -94.735474 4.844216 BFGS: 35 15:21:23 -94.744840 4.827610 BFGS: 36 15:21:23 -94.753884 4.778476 BFGS: 37 15:21:23 -94.762652 4.688759 BFGS: 38 15:21:23 -94.771231 4.546794 BFGS: 39 15:21:23 -94.779781 4.334775 BFGS: 40 15:21:23 -94.788576 4.023347 BFGS: 41 15:21:23 -94.798104 3.557798 BFGS: 42 15:21:23 -94.809346 2.809391 BFGS: 43 15:21:23 -94.823553 1.444540 BFGS: 44 15:21:23 -94.832315 0.602253 BFGS: 45 15:21:23 -94.837392 0.121561 BFGS: 46 15:21:23 -94.838772 0.064003 BFGS: 47 15:21:24 -94.838843 0.038680 BFGS: 48 15:21:24 -94.838852 0.007997 BFGS: 49 15:21:24 -94.838852 0.000634 BFGS: 50 15:21:24 -94.838852 0.000011 BFGS: 51 15:21:24 -94.838852 0.000006 BFGS: 52 15:21:24 -94.838852 0.000006 BFGS: 53 15:21:24 -94.838852 0.000018 BFGS: 54 15:21:24 -94.838852 0.000036 BFGS: 55 15:21:24 -94.838852 0.000072 BFGS: 56 15:21:24 -94.838852 0.000126 BFGS: 57 15:21:24 -94.838852 0.000215 BFGS: 58 15:21:24 -94.838852 0.000357 BFGS: 59 15:21:24 -94.838852 0.000588 BFGS: 60 15:21:24 -94.838852 0.000966 BFGS: 61 15:21:24 -94.838852 0.001596 BFGS: 62 15:21:24 -94.838852 0.002674 BFGS: 63 15:21:24 -94.838852 0.004564 BFGS: 64 15:21:25 -94.838853 0.006797 BFGS: 65 15:21:25 -94.838853 0.008468 BFGS: 66 15:21:25 -94.838854 0.009743 BFGS: 67 15:21:25 -94.838855 0.010752 BFGS: 68 15:21:25 -94.838856 0.011576 BFGS: 69 15:21:25 -94.838857 0.012244 BFGS: 70 15:21:25 -94.838859 0.012758 BFGS: 71 15:21:25 -94.838861 0.013100 BFGS: 72 15:21:25 -94.838864 0.013243 BFGS: 73 15:21:25 -94.838867 0.013159 BFGS: 74 15:21:25 -94.838871 0.012818 BFGS: 75 15:21:25 -94.838876 0.012193 BFGS: 76 15:21:25 -94.838881 0.011258 BFGS: 77 15:21:25 -94.838887 0.009989 BFGS: 78 15:21:25 -94.838893 0.008366 BFGS: 79 15:21:25 -94.838901 0.006370 BFGS: 80 15:21:26 -94.838909 0.006863 BFGS: 81 15:21:26 -94.838919 0.007661 BFGS: 82 15:21:26 -94.838930 0.008526 BFGS: 83 15:21:26 -94.838941 0.009464 BFGS: 84 15:21:26 -94.838954 0.010478 BFGS: 85 15:21:26 -94.838968 0.014156 BFGS: 86 15:21:26 -94.838983 0.019056 BFGS: 87 15:21:26 -94.838999 0.024372 BFGS: 88 15:21:26 -94.839016 0.030091 BFGS: 89 15:21:26 -94.839035 0.036196 BFGS: 90 15:21:26 -94.839054 0.042664 BFGS: 91 15:21:26 -94.839074 0.049464 BFGS: 92 15:21:26 -94.839095 0.056545 BFGS: 93 15:21:26 -94.839116 0.063760 BFGS: 94 15:21:26 -94.839138 0.072116 BFGS: 95 15:21:26 -94.839162 0.081258 BFGS: 96 15:21:27 -94.839187 0.091321 BFGS: 97 15:21:27 -94.839216 0.102270 BFGS: 98 15:21:27 -94.839248 0.114020 BFGS: 99 15:21:27 -94.839286 0.126410 BFGS: 100 15:21:27 -94.839331 0.139266 BFGS: 101 15:21:27 -94.839385 0.152456 BFGS: 102 15:21:27 -94.839449 0.165906 BFGS: 103 15:21:27 -94.839527 0.179600 BFGS: 104 15:21:27 -94.839620 0.193559 BFGS: 105 15:21:27 -94.839733 0.207823 BFGS: 106 15:21:27 -94.839868 0.222440 BFGS: 107 15:21:27 -94.840028 0.237455 BFGS: 108 15:21:27 -94.840219 0.252913 BFGS: 109 15:21:27 -94.840443 0.268853 BFGS: 110 15:21:27 -94.840705 0.285311 BFGS: 111 15:21:27 -94.841012 0.302319 BFGS: 112 15:21:28 -94.841366 0.319906 BFGS: 113 15:21:28 -94.841775 0.338101 BFGS: 114 15:21:28 -94.842244 0.356930 BFGS: 115 15:21:28 -94.842779 0.376419 BFGS: 116 15:21:28 -94.843385 0.396595 BFGS: 117 15:21:28 -94.844071 0.417485 BFGS: 118 15:21:28 -94.844841 0.439114 BFGS: 119 15:21:28 -94.845703 0.461512 BFGS: 120 15:21:28 -94.846663 0.484708 BFGS: 121 15:21:28 -94.847727 0.508734 BFGS: 122 15:21:28 -94.848900 0.533623 BFGS: 123 15:21:28 -94.850188 0.559411 BFGS: 124 15:21:28 -94.851596 0.586139 BFGS: 125 15:21:28 -94.853126 0.613847 BFGS: 126 15:21:28 -94.854780 0.642584 BFGS: 127 15:21:28 -94.856560 0.672399 BFGS: 128 15:21:29 -94.858463 0.703349 BFGS: 129 15:21:29 -94.860486 0.735498 BFGS: 130 15:21:29 -94.862621 0.768913 BFGS: 131 15:21:29 -94.864859 0.803671 BFGS: 132 15:21:29 -94.867183 0.839860 BFGS: 133 15:21:29 -94.869574 0.877577 BFGS: 134 15:21:29 -94.872006 0.916955 BFGS: 135 15:21:29 -94.874441 0.957804 BFGS: 136 15:21:29 -94.876851 1.000978 BFGS: 137 15:21:29 -94.879203 1.046295 BFGS: 138 15:21:29 -94.881460 1.093935 BFGS: 139 15:21:29 -94.883584 1.143939 BFGS: 140 15:21:29 -94.885537 1.196357 BFGS: 141 15:21:29 -94.887293 1.251117 BFGS: 142 15:21:30 -94.888856 1.307886 BFGS: 143 15:21:30 -94.890317 1.365572 BFGS: 144 15:21:30 -94.892009 1.420740 BFGS: 145 15:21:30 -94.894822 1.463195 BFGS: 146 15:21:30 -94.900779 1.466393 BFGS: 147 15:21:30 -94.911487 1.383140 BFGS: 148 15:21:30 -94.928590 1.186012 BFGS: 149 15:21:30 -94.952490 0.914251 BFGS: 150 15:21:30 -94.982744 0.652010 BFGS: 151 15:21:30 -95.018449 0.632117 BFGS: 152 15:21:30 -95.056946 0.575873 BFGS: 153 15:21:30 -95.095150 0.485793 BFGS: 154 15:21:30 -95.128519 0.366106 BFGS: 155 15:21:31 -95.152708 0.220317 BFGS: 156 15:21:31 -95.163865 0.186382 BFGS: 157 15:21:31 -95.164644 0.090131 BFGS: 158 15:21:31 -95.165289 0.009251 BFGS: 159 15:21:31 -95.165399 0.011577 BFGS: 160 15:21:31 -95.165407 0.002298 BFGS: 161 15:21:31 -95.165407 0.000131 BFGS: 162 15:21:31 -95.165407 0.000224 BFGS: 163 15:21:31 -95.165407 0.000023 BFGS: 164 15:21:31 -95.165407 0.000001 BFGS: 165 15:21:31 -95.165407 0.000000 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