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 17:44:14 -93.253643 12.586437 BFGS: 1 17:44:14 -94.363707 6.290431 BFGS: 2 17:44:15 -94.398884 1.417703 BFGS: 3 17:44:15 -94.428332 1.716061 BFGS: 4 17:44:15 -94.222522 9.182740 BFGS: 5 17:44:15 -94.456006 1.614477 BFGS: 6 17:44:16 -94.474166 1.097509 BFGS: 7 17:44:16 -94.470384 1.933792 BFGS: 8 17:44:16 -94.482858 0.258381 BFGS: 9 17:44:17 -94.483754 0.125432 BFGS: 10 17:44:17 -94.484967 0.273865 BFGS: 11 17:44:17 -94.487234 0.600312 BFGS: 12 17:44:17 -94.495152 1.342615 BFGS: 13 17:44:17 -94.503830 1.799796 BFGS: 14 17:44:18 -94.513523 2.125039 BFGS: 15 17:44:18 -94.523895 2.386676 BFGS: 16 17:44:18 -94.534704 2.614548 BFGS: 17 17:44:18 -94.545803 2.822832 BFGS: 18 17:44:18 -94.557100 3.018258 BFGS: 19 17:44:18 -94.568543 3.203885 BFGS: 20 17:44:18 -94.580095 3.381070 BFGS: 21 17:44:18 -94.591725 3.550375 BFGS: 22 17:44:18 -94.603403 3.711951 BFGS: 23 17:44:19 -94.615101 3.865700 BFGS: 24 17:44:19 -94.626787 4.011351 BFGS: 25 17:44:19 -94.638429 4.148487 BFGS: 26 17:44:20 -94.649993 4.276553 BFGS: 27 17:44:20 -94.661444 4.394849 BFGS: 28 17:44:20 -94.672746 4.502510 BFGS: 29 17:44:20 -94.683861 4.598474 BFGS: 30 17:44:20 -94.694754 4.681438 BFGS: 31 17:44:20 -94.705391 4.749790 BFGS: 32 17:44:21 -94.715738 4.801521 BFGS: 33 17:44:21 -94.725772 4.834087 BFGS: 34 17:44:21 -94.735474 4.844216 BFGS: 35 17:44:21 -94.744840 4.827610 BFGS: 36 17:44:21 -94.753884 4.778476 BFGS: 37 17:44:21 -94.762652 4.688759 BFGS: 38 17:44:21 -94.771231 4.546794 BFGS: 39 17:44:22 -94.779781 4.334775 BFGS: 40 17:44:22 -94.788576 4.023347 BFGS: 41 17:44:22 -94.798104 3.557798 BFGS: 42 17:44:22 -94.809346 2.809391 BFGS: 43 17:44:22 -94.823553 1.444540 BFGS: 44 17:44:23 -94.832315 0.602253 BFGS: 45 17:44:23 -94.837392 0.121561 BFGS: 46 17:44:23 -94.838772 0.064003 BFGS: 47 17:44:23 -94.838843 0.038680 BFGS: 48 17:44:23 -94.838852 0.007997 BFGS: 49 17:44:23 -94.838852 0.000634 BFGS: 50 17:44:23 -94.838852 0.000011 BFGS: 51 17:44:23 -94.838852 0.000006 BFGS: 52 17:44:23 -94.838852 0.000006 BFGS: 53 17:44:23 -94.838852 0.000018 BFGS: 54 17:44:23 -94.838852 0.000036 BFGS: 55 17:44:23 -94.838852 0.000072 BFGS: 56 17:44:23 -94.838852 0.000126 BFGS: 57 17:44:23 -94.838852 0.000215 BFGS: 58 17:44:23 -94.838852 0.000357 BFGS: 59 17:44:23 -94.838852 0.000588 BFGS: 60 17:44:23 -94.838852 0.000966 BFGS: 61 17:44:23 -94.838852 0.001596 BFGS: 62 17:44:24 -94.838852 0.002674 BFGS: 63 17:44:24 -94.838852 0.004564 BFGS: 64 17:44:24 -94.838853 0.006797 BFGS: 65 17:44:24 -94.838853 0.008468 BFGS: 66 17:44:24 -94.838854 0.009743 BFGS: 67 17:44:24 -94.838855 0.010752 BFGS: 68 17:44:24 -94.838856 0.011576 BFGS: 69 17:44:24 -94.838857 0.012244 BFGS: 70 17:44:24 -94.838859 0.012758 BFGS: 71 17:44:24 -94.838861 0.013100 BFGS: 72 17:44:24 -94.838864 0.013243 BFGS: 73 17:44:24 -94.838867 0.013159 BFGS: 74 17:44:24 -94.838871 0.012818 BFGS: 75 17:44:24 -94.838876 0.012193 BFGS: 76 17:44:25 -94.838881 0.011258 BFGS: 77 17:44:25 -94.838887 0.009989 BFGS: 78 17:44:25 -94.838893 0.008366 BFGS: 79 17:44:25 -94.838901 0.006370 BFGS: 80 17:44:25 -94.838909 0.006863 BFGS: 81 17:44:25 -94.838919 0.007661 BFGS: 82 17:44:25 -94.838930 0.008526 BFGS: 83 17:44:25 -94.838941 0.009464 BFGS: 84 17:44:25 -94.838954 0.010478 BFGS: 85 17:44:25 -94.838968 0.014156 BFGS: 86 17:44:25 -94.838983 0.019056 BFGS: 87 17:44:25 -94.838999 0.024371 BFGS: 88 17:44:25 -94.839016 0.030091 BFGS: 89 17:44:25 -94.839035 0.036196 BFGS: 90 17:44:26 -94.839054 0.042664 BFGS: 91 17:44:26 -94.839074 0.049464 BFGS: 92 17:44:26 -94.839095 0.056545 BFGS: 93 17:44:26 -94.839116 0.063760 BFGS: 94 17:44:26 -94.839138 0.072116 BFGS: 95 17:44:26 -94.839162 0.081258 BFGS: 96 17:44:26 -94.839187 0.091321 BFGS: 97 17:44:26 -94.839216 0.102270 BFGS: 98 17:44:26 -94.839248 0.114020 BFGS: 99 17:44:26 -94.839286 0.126410 BFGS: 100 17:44:26 -94.839331 0.139266 BFGS: 101 17:44:26 -94.839385 0.152456 BFGS: 102 17:44:26 -94.839449 0.165906 BFGS: 103 17:44:26 -94.839527 0.179600 BFGS: 104 17:44:26 -94.839620 0.193559 BFGS: 105 17:44:26 -94.839733 0.207823 BFGS: 106 17:44:27 -94.839868 0.222440 BFGS: 107 17:44:27 -94.840028 0.237455 BFGS: 108 17:44:27 -94.840219 0.252913 BFGS: 109 17:44:27 -94.840443 0.268853 BFGS: 110 17:44:27 -94.840705 0.285311 BFGS: 111 17:44:27 -94.841012 0.302319 BFGS: 112 17:44:27 -94.841366 0.319906 BFGS: 113 17:44:27 -94.841775 0.338101 BFGS: 114 17:44:27 -94.842244 0.356930 BFGS: 115 17:44:27 -94.842778 0.376419 BFGS: 116 17:44:27 -94.843385 0.396595 BFGS: 117 17:44:27 -94.844071 0.417485 BFGS: 118 17:44:28 -94.844841 0.439114 BFGS: 119 17:44:28 -94.845703 0.461512 BFGS: 120 17:44:28 -94.846663 0.484708 BFGS: 121 17:44:28 -94.847727 0.508734 BFGS: 122 17:44:28 -94.848900 0.533623 BFGS: 123 17:44:29 -94.850188 0.559411 BFGS: 124 17:44:29 -94.851596 0.586139 BFGS: 125 17:44:29 -94.853126 0.613847 BFGS: 126 17:44:29 -94.854780 0.642584 BFGS: 127 17:44:29 -94.856560 0.672399 BFGS: 128 17:44:30 -94.858463 0.703350 BFGS: 129 17:44:30 -94.860486 0.735498 BFGS: 130 17:44:30 -94.862621 0.768913 BFGS: 131 17:44:30 -94.864859 0.803671 BFGS: 132 17:44:30 -94.867183 0.839860 BFGS: 133 17:44:31 -94.869574 0.877578 BFGS: 134 17:44:31 -94.872006 0.916955 BFGS: 135 17:44:31 -94.874441 0.957804 BFGS: 136 17:44:31 -94.876851 1.000978 BFGS: 137 17:44:32 -94.879203 1.046296 BFGS: 138 17:44:32 -94.881460 1.093936 BFGS: 139 17:44:32 -94.883584 1.143939 BFGS: 140 17:44:32 -94.885537 1.196357 BFGS: 141 17:44:33 -94.887293 1.251117 BFGS: 142 17:44:33 -94.888856 1.307886 BFGS: 143 17:44:33 -94.890317 1.365572 BFGS: 144 17:44:33 -94.892009 1.420740 BFGS: 145 17:44:33 -94.894822 1.463195 BFGS: 146 17:44:34 -94.900779 1.466393 BFGS: 147 17:44:34 -94.911487 1.383139 BFGS: 148 17:44:34 -94.928590 1.186011 BFGS: 149 17:44:34 -94.952490 0.914250 BFGS: 150 17:44:35 -94.982744 0.652010 BFGS: 151 17:44:35 -95.018449 0.632117 BFGS: 152 17:44:35 -95.056947 0.575873 BFGS: 153 17:44:35 -95.095150 0.485793 BFGS: 154 17:44:35 -95.128519 0.366106 BFGS: 155 17:44:36 -95.152708 0.220316 BFGS: 156 17:44:36 -95.163865 0.186382 BFGS: 157 17:44:36 -95.164645 0.090130 BFGS: 158 17:44:36 -95.165289 0.009250 BFGS: 159 17:44:37 -95.165399 0.011576 BFGS: 160 17:44:37 -95.165407 0.002297 BFGS: 161 17:44:37 -95.165407 0.000131 BFGS: 162 17:44:37 -95.165407 0.000224 BFGS: 163 17:44:37 -95.165407 0.000023 BFGS: 164 17:44:37 -95.165407 0.000001 BFGS: 165 17:44:37 -95.165407 0.000000 Minimization converged after 165 steps. Maximum force component: 6.634230440438763e-09 eV/Angstrom Maximum stress component: 5.384425859900198e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.41257026e-30 5.87169593e-30 2.50000000e-01] [6.09416634e-29 1.17433919e-28 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([[2.4821397369191955, -2.3208442325022108e-18, 3.7817398726058536e-16], [-1.2410698684595978, 2.1495960679148505, 1.6289061289488007e-14], [5.014938608387188e-15, 2.676235883642408e-13, 18.66097500135907]]) forces = [[-2.44757875e-31 4.23933075e-31 3.21245091e-45] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.83454004e-30 2.11966537e-30 1.56644856e-44] [ 3.91612600e-30 -2.26097640e-30 -1.67353026e-44] [-1.78287497e-24 -9.51438214e-23 -6.63423044e-09] [-1.78287563e-24 -9.51438248e-23 -6.63423044e-09] [ 1.78287954e-24 9.51438225e-23 6.63423044e-09] [ 1.78287465e-24 9.51438219e-23 6.63423044e-09] [-1.05638668e-24 -5.63739791e-23 -3.93086995e-09] [-1.05638211e-24 -5.63739848e-23 -3.93086995e-09] [ 1.05638081e-24 5.63739802e-23 3.93086995e-09] [ 1.05638211e-24 5.63739848e-23 3.93086995e-09]] stress = [ 5.38442586e-10 5.38442586e-10 -1.86332697e-10 -6.29362434e-24 -1.16311432e-25 2.20997575e-24] energy per atom = -7.832774309342956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0