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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 10:53:56 -253.075944 8.259718 BFGS: 1 10:53:57 -255.286629 8.318429 BFGS: 2 10:53:58 -256.823704 8.254996 BFGS: 3 10:53:59 -258.394315 8.582713 BFGS: 4 10:54:00 -260.162443 10.171775 BFGS: 5 10:54:02 -261.358081 9.804845 BFGS: 6 10:54:04 -261.552935 12.658762 BFGS: 7 10:54:05 -263.681228 7.669836 BFGS: 8 10:54:07 -263.909595 8.497304 BFGS: 9 10:54:09 -263.459900 4.788558 BFGS: 10 10:54:11 -264.101368 8.685494 BFGS: 11 10:54:13 -261.200733 15.566006 BFGS: 12 10:54:14 -264.150583 5.046379 BFGS: 13 10:54:15 -263.562316 6.543968 BFGS: 14 10:54:17 -264.254107 4.422369 BFGS: 15 10:54:18 -262.551897 7.765929 BFGS: 16 10:54:19 -263.791309 4.536372 BFGS: 17 10:54:21 -262.612906 3.403113 BFGS: 18 10:54:22 -263.754251 5.154364 BFGS: 19 10:54:23 -260.965517 11.542147 BFGS: 20 10:54:25 -263.645751 5.124341 BFGS: 21 10:54:26 -262.642736 8.754807 BFGS: 22 10:54:28 -263.763908 5.234084 BFGS: 23 10:54:29 -261.596843 9.169076 BFGS: 24 10:54:30 -263.832716 8.317034 BFGS: 25 10:54:32 -262.194908 8.457340 BFGS: 26 10:54:34 -263.594938 7.387241 BFGS: 27 10:54:36 -261.789210 9.438181 BFGS: 28 10:54:38 -264.010916 7.765955 BFGS: 29 10:54:40 -261.940049 7.809678 BFGS: 30 10:54:41 -263.329790 7.895531 BFGS: 31 10:54:43 -261.982254 8.776890 BFGS: 32 10:54:45 -264.239425 6.629893 BFGS: 33 10:54:47 -262.424825 8.789449 BFGS: 34 10:54:49 -263.872780 7.079357 BFGS: 35 10:54:51 -261.465117 7.581162 BFGS: 36 10:54:53 -263.681630 10.117771 BFGS: 37 10:54:54 -260.238412 6.937757 BFGS: 38 10:54:56 -263.030241 8.812465 BFGS: 39 10:54:58 -261.074757 6.248418 BFGS: 40 10:55:00 -262.957478 7.206549 BFGS: 41 10:55:02 -260.525752 5.988746 BFGS: 42 10:55:03 -262.925408 7.995838 BFGS: 43 10:55:05 -260.189913 5.570139 BFGS: 44 10:55:07 -262.378096 6.408355 BFGS: 45 10:55:08 -261.063125 5.780141 BFGS: 46 10:55:10 -263.408535 6.082863 BFGS: 47 10:55:12 -259.218855 6.407074 BFGS: 48 10:55:13 -262.532726 5.122330 BFGS: 49 10:55:15 -261.297166 5.703705 BFGS: 50 10:55:16 -263.357609 4.384277 BFGS: 51 10:55:18 -263.603526 4.877602 BFGS: 52 10:55:19 -261.724597 9.480223 BFGS: 53 10:55:21 -263.986434 4.501103 BFGS: 54 10:55:23 -264.052945 3.720470 BFGS: 55 10:55:25 -264.115396 3.756914 BFGS: 56 10:55:26 -264.140368 1.870692 BFGS: 57 10:55:28 -264.145231 1.705891 BFGS: 58 10:55:29 -264.146180 1.608245 BFGS: 59 10:55:30 -264.156752 1.510336 BFGS: 60 10:55:32 -264.173209 1.610184 BFGS: 61 10:55:33 -264.201029 1.629478 BFGS: 62 10:55:35 -264.227411 1.470318 BFGS: 63 10:55:36 -264.252248 1.237317 BFGS: 64 10:55:38 -264.267086 1.120753 BFGS: 65 10:55:39 -264.276001 1.372499 BFGS: 66 10:55:40 -264.284183 1.780464 BFGS: 67 10:55:42 -264.310572 2.614930 BFGS: 68 10:55:43 -264.350656 3.128096 BFGS: 69 10:55:45 -264.397729 2.946101 BFGS: 70 10:55:46 -264.443174 1.704835 BFGS: 71 10:55:47 -264.457313 0.681465 BFGS: 72 10:55:49 -264.460437 0.366537 BFGS: 73 10:55:50 -264.460968 0.337277 BFGS: 74 10:55:52 -264.462212 0.368826 BFGS: 75 10:55:53 -264.463404 0.414667 BFGS: 76 10:55:55 -264.467440 0.504195 BFGS: 77 10:55:56 -264.472960 0.490995 BFGS: 78 10:55:58 -264.477914 0.271493 BFGS: 79 10:56:00 -264.479054 0.152244 BFGS: 80 10:56:01 -264.479256 0.115750 BFGS: 81 10:56:02 -264.479306 0.137638 BFGS: 82 10:56:04 -264.479327 0.150808 BFGS: 83 10:56:05 -264.479337 0.161784 BFGS: 84 10:56:07 -264.479341 0.167720 BFGS: 85 10:56:08 -264.479343 0.176079 BFGS: 86 10:56:10 -264.479344 0.176446 BFGS: 87 10:56:11 -264.479350 0.184534 BFGS: 88 10:56:13 -264.479361 0.192402 BFGS: 89 10:56:15 -264.479395 0.206765 BFGS: 90 10:56:16 -264.479476 0.225048 BFGS: 91 10:56:18 -264.479677 0.267966 BFGS: 92 10:56:20 -264.480105 0.328252 BFGS: 93 10:56:22 -264.480802 0.325502 BFGS: 94 10:56:23 -264.481455 0.204847 BFGS: 95 10:56:25 -264.481722 0.065620 BFGS: 96 10:56:26 -264.481759 0.006332 BFGS: 97 10:56:28 -264.481760 0.000643 BFGS: 98 10:56:29 -264.481760 0.000080 BFGS: 99 10:56:31 -264.481760 0.000005 BFGS: 100 10:56:33 -264.481760 0.000002 BFGS: 101 10:56:34 -264.481760 0.000000 BFGS: 102 10:56:36 -264.481760 0.000000 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