element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:45:38 -253.075944 8.2597 BFGS: 1 15:45:39 -255.286629 8.3184 BFGS: 2 15:45:39 -256.823704 8.2550 BFGS: 3 15:45:41 -258.394315 8.5827 BFGS: 4 15:45:41 -260.162443 10.1718 BFGS: 5 15:45:42 -261.358081 9.8048 BFGS: 6 15:45:43 -261.552935 12.6588 BFGS: 7 15:45:43 -263.681228 7.6698 BFGS: 8 15:45:44 -263.909595 8.4973 BFGS: 9 15:45:45 -263.459900 4.7886 BFGS: 10 15:45:46 -264.101368 8.6855 BFGS: 11 15:45:46 -261.200733 15.5660 BFGS: 12 15:45:47 -264.150583 5.0464 BFGS: 13 15:45:47 -263.562316 6.5440 BFGS: 14 15:45:48 -264.254107 4.4224 BFGS: 15 15:45:48 -262.551897 7.7659 BFGS: 16 15:45:49 -263.791309 4.5364 BFGS: 17 15:45:49 -262.612906 3.4031 BFGS: 18 15:45:50 -263.754251 5.1544 BFGS: 19 15:45:50 -260.965517 11.5421 BFGS: 20 15:45:51 -263.645751 5.1243 BFGS: 21 15:45:51 -262.642736 8.7548 BFGS: 22 15:45:51 -263.763908 5.2341 BFGS: 23 15:45:51 -261.596843 9.1691 BFGS: 24 15:45:52 -263.832716 8.3170 BFGS: 25 15:45:52 -262.194908 8.4573 BFGS: 26 15:45:52 -263.594938 7.3872 BFGS: 27 15:45:53 -261.789210 9.4382 BFGS: 28 15:45:53 -264.010916 7.7660 BFGS: 29 15:45:53 -261.940049 7.8097 BFGS: 30 15:45:54 -263.329790 7.8955 BFGS: 31 15:45:54 -261.982254 8.7769 BFGS: 32 15:45:54 -264.239425 6.6299 BFGS: 33 15:45:55 -262.424825 8.7894 BFGS: 34 15:45:55 -263.872780 7.0794 BFGS: 35 15:45:55 -261.465117 7.5812 BFGS: 36 15:45:55 -263.681630 10.1178 BFGS: 37 15:45:55 -260.238412 6.9378 BFGS: 38 15:45:56 -263.030241 8.8125 BFGS: 39 15:45:56 -261.074757 6.2484 BFGS: 40 15:45:56 -262.957478 7.2065 BFGS: 41 15:45:56 -260.525752 5.9887 BFGS: 42 15:45:56 -262.925408 7.9958 BFGS: 43 15:45:57 -260.189913 5.5701 BFGS: 44 15:45:57 -262.378096 6.4084 BFGS: 45 15:45:57 -261.063125 5.7801 BFGS: 46 15:45:57 -263.408535 6.0829 BFGS: 47 15:45:57 -259.218855 6.4071 BFGS: 48 15:45:58 -262.532726 5.1223 BFGS: 49 15:45:58 -261.297166 5.7037 BFGS: 50 15:45:58 -263.357609 4.3843 BFGS: 51 15:45:58 -263.603526 4.8776 BFGS: 52 15:45:58 -261.724597 9.4802 BFGS: 53 15:45:58 -263.986434 4.5011 BFGS: 54 15:45:59 -264.052945 3.7205 BFGS: 55 15:45:59 -264.115396 3.7569 BFGS: 56 15:45:59 -264.140368 1.8707 BFGS: 57 15:45:59 -264.145231 1.7059 BFGS: 58 15:45:59 -264.146180 1.6082 BFGS: 59 15:46:00 -264.156752 1.5103 BFGS: 60 15:46:00 -264.173209 1.6102 BFGS: 61 15:46:00 -264.201029 1.6295 BFGS: 62 15:46:00 -264.227411 1.4703 BFGS: 63 15:46:00 -264.252248 1.2373 BFGS: 64 15:46:01 -264.267086 1.1208 BFGS: 65 15:46:01 -264.276001 1.3725 BFGS: 66 15:46:01 -264.284183 1.7805 BFGS: 67 15:46:01 -264.310572 2.6149 BFGS: 68 15:46:01 -264.350656 3.1281 BFGS: 69 15:46:01 -264.397729 2.9461 BFGS: 70 15:46:02 -264.443174 1.7048 BFGS: 71 15:46:02 -264.457313 0.6815 BFGS: 72 15:46:02 -264.460437 0.3665 BFGS: 73 15:46:02 -264.460968 0.3373 BFGS: 74 15:46:02 -264.462212 0.3688 BFGS: 75 15:46:03 -264.463404 0.4147 BFGS: 76 15:46:03 -264.467440 0.5042 BFGS: 77 15:46:03 -264.472960 0.4910 BFGS: 78 15:46:03 -264.477914 0.2715 BFGS: 79 15:46:03 -264.479054 0.1522 BFGS: 80 15:46:03 -264.479256 0.1157 BFGS: 81 15:46:04 -264.479306 0.1376 BFGS: 82 15:46:04 -264.479327 0.1508 BFGS: 83 15:46:04 -264.479337 0.1618 BFGS: 84 15:46:04 -264.479341 0.1677 BFGS: 85 15:46:04 -264.479343 0.1761 BFGS: 86 15:46:05 -264.479344 0.1764 BFGS: 87 15:46:05 -264.479350 0.1845 BFGS: 88 15:46:05 -264.479361 0.1924 BFGS: 89 15:46:05 -264.479395 0.2068 BFGS: 90 15:46:05 -264.479476 0.2250 BFGS: 91 15:46:05 -264.479677 0.2680 BFGS: 92 15:46:06 -264.480105 0.3283 BFGS: 93 15:46:06 -264.480802 0.3255 BFGS: 94 15:46:06 -264.481455 0.2048 BFGS: 95 15:46:06 -264.481722 0.0656 BFGS: 96 15:46:06 -264.481759 0.0063 BFGS: 97 15:46:06 -264.481760 0.0006 BFGS: 98 15:46:07 -264.481760 0.0001 BFGS: 99 15:46:07 -264.481760 0.0000 BFGS: 100 15:46:07 -264.481760 0.0000 BFGS: 101 15:46:07 -264.481760 0.0000 BFGS: 102 15:46:07 -264.481760 0.0000 Minimization converged after 102 steps. Maximum force component: 3.956752345737948e-09 eV/Angstrom Maximum stress component: 2.076690155465656e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24086571e-01] [0.00000000e+00 1.01731947e-16 4.75913429e-01] [6.66666667e-01 3.33333333e-01 8.57419905e-01] [6.66666667e-01 3.33333333e-01 8.09246762e-01] [3.33333333e-01 6.66666667e-01 1.90753238e-01] [3.33333333e-01 6.66666667e-01 1.42580095e-01] [7.38768470e-18 0.00000000e+00 6.08488377e-01] [0.00000000e+00 1.01731947e-16 3.91511623e-01] [6.66666667e-01 3.33333333e-01 9.41821711e-01] [6.66666667e-01 3.33333333e-01 7.24844956e-01] [3.33333333e-01 6.66666667e-01 2.75155044e-01] [3.33333333e-01 6.66666667e-01 5.81782892e-02] [1.17652012e-17 0.00000000e+00 6.57129975e-01] [0.00000000e+00 1.01731947e-16 3.42870025e-01] [6.66666667e-01 3.33333333e-01 9.90463308e-01] [6.66666667e-01 3.33333333e-01 6.76203358e-01] [3.33333333e-01 6.66666667e-01 3.23796642e-01] [3.33333333e-01 6.66666667e-01 9.53669158e-03] [0.00000000e+00 0.00000000e+00 8.73588623e-01] [0.00000000e+00 0.00000000e+00 1.26411377e-01] [6.66666667e-01 3.33333333e-01 2.06921956e-01] [6.66666667e-01 3.33333333e-01 4.59744710e-01] [3.33333333e-01 6.66666667e-01 5.40255290e-01] [3.33333333e-01 6.66666667e-01 7.93078044e-01] [0.00000000e+00 0.00000000e+00 9.25732495e-01] [0.00000000e+00 0.00000000e+00 7.42675050e-02] [6.66666667e-01 3.33333333e-01 2.59065828e-01] [6.66666667e-01 3.33333333e-01 4.07600838e-01] [3.33333333e-01 6.66666667e-01 5.92399162e-01] [3.33333333e-01 6.66666667e-01 7.40934172e-01]] cellpar = Cell([[2.551037520506479, -2.5708450701058762e-17, -2.4820305907074383e-17], [-1.275518760253239, 2.209263298765878, 2.492938638787322e-17], [-5.333680946295446e-16, 1.7973687023933242e-16, 31.47078930028909]]) forces = [[ 5.43833005e-26 -1.83263963e-26 -3.20882761e-09] [-5.43846700e-26 1.83263479e-26 3.20882761e-09] [ 5.43828812e-26 -1.83263479e-26 -3.20882761e-09] [-5.43828812e-26 1.83255733e-26 3.20882761e-09] [ 5.43842228e-26 -1.83255733e-26 -3.20882761e-09] [-5.43834123e-26 1.83256701e-26 3.20882761e-09] [ 5.01724281e-26 -1.69068606e-26 -2.96045389e-09] [-5.01729871e-26 1.69070542e-26 2.96045389e-09] [ 5.01727635e-26 -1.69070542e-26 -2.96045389e-09] [-5.01725399e-26 1.69062796e-26 2.96045389e-09] [ 5.01723163e-26 -1.69074415e-26 -2.96045389e-09] [-5.01725958e-26 1.69067637e-26 2.96045389e-09] [ 4.62864767e-26 -1.55986181e-26 -2.73101595e-09] [-4.62866444e-26 1.55978435e-26 2.73101595e-09] [ 4.62860295e-26 -1.55978435e-26 -2.73101595e-09] [-4.62864767e-26 1.55970690e-26 2.73101595e-09] [ 4.62860854e-26 -1.55994895e-26 -2.73101595e-09] [-4.62873711e-26 1.55978435e-26 2.73101595e-09] [-6.70591843e-26 2.25971424e-26 3.95675235e-09] [ 6.70592961e-26 -2.25984011e-26 -3.95675235e-09] [-6.70587371e-26 2.25979169e-26 3.95675235e-09] [ 6.70591843e-26 -2.25971424e-26 -3.95675235e-09] [-6.70586812e-26 2.25970455e-26 3.95675235e-09] [ 6.70587371e-26 -2.25979169e-26 -3.95675235e-09] [-5.57909001e-26 1.88006779e-26 3.29187981e-09] [ 5.57894467e-26 -1.87997097e-26 -3.29187981e-09] [-5.57909001e-26 1.88006779e-26 3.29187981e-09] [ 5.57895585e-26 -1.87999034e-26 -3.29187981e-09] [-5.57904529e-26 1.88004843e-26 3.29187981e-09] [ 5.57900057e-26 -1.87999034e-26 -3.29187981e-09]] stress = [ 2.07669016e-10 2.07669016e-10 1.97541595e-10 1.94784838e-25 -3.35928838e-25 7.42409113e-26] energy per atom = -8.713167217967301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0