element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:39:04 -112.223696 4.778253 BFGS: 1 16:39:04 -113.351324 3.112720 BFGS: 2 16:39:04 -114.243428 1.427165 BFGS: 3 16:39:04 -114.703870 1.086032 BFGS: 4 16:39:04 -114.915016 1.026519 BFGS: 5 16:39:04 -115.055992 1.078496 BFGS: 6 16:39:04 -115.183582 1.174746 BFGS: 7 16:39:04 -115.307832 1.219861 BFGS: 8 16:39:04 -115.478006 1.298341 BFGS: 9 16:39:04 -115.625608 1.494860 BFGS: 10 16:39:05 -115.775704 1.561859 BFGS: 11 16:39:05 -115.921464 1.546402 BFGS: 12 16:39:05 -116.058829 1.475566 BFGS: 13 16:39:05 -116.185203 1.366577 BFGS: 14 16:39:05 -116.298933 1.229604 BFGS: 15 16:39:05 -116.398840 1.123757 BFGS: 16 16:39:05 -116.484391 1.089829 BFGS: 17 16:39:05 -116.556000 1.054696 BFGS: 18 16:39:05 -116.615441 1.019195 BFGS: 19 16:39:05 -116.665910 0.984585 BFGS: 20 16:39:05 -116.711249 0.952161 BFGS: 21 16:39:06 -116.754554 0.922667 BFGS: 22 16:39:06 -116.797391 0.896098 BFGS: 23 16:39:06 -116.840102 0.871978 BFGS: 24 16:39:06 -116.882444 0.849706 BFGS: 25 16:39:07 -116.924055 0.828753 BFGS: 26 16:39:07 -116.964666 0.808726 BFGS: 27 16:39:07 -117.004156 0.789363 BFGS: 28 16:39:07 -117.042528 0.770500 BFGS: 29 16:39:07 -117.079863 0.752042 BFGS: 30 16:39:08 -117.116276 0.741795 BFGS: 31 16:39:08 -117.151886 0.774428 BFGS: 32 16:39:08 -117.186802 0.801204 BFGS: 33 16:39:08 -117.221116 0.822843 BFGS: 34 16:39:08 -117.254899 0.839946 BFGS: 35 16:39:08 -117.288207 0.853014 BFGS: 36 16:39:08 -117.321078 0.862472 BFGS: 37 16:39:09 -117.353535 0.868683 BFGS: 38 16:39:09 -117.385594 0.871958 BFGS: 39 16:39:09 -117.417259 0.872571 BFGS: 40 16:39:10 -117.448527 0.870763 BFGS: 41 16:39:10 -117.479389 0.866750 BFGS: 42 16:39:10 -117.509834 0.860728 BFGS: 43 16:39:10 -117.539844 0.852875 BFGS: 44 16:39:11 -117.569402 0.843356 BFGS: 45 16:39:11 -117.598488 0.832323 BFGS: 46 16:39:11 -117.627081 0.819921 BFGS: 47 16:39:11 -117.655160 0.806283 BFGS: 48 16:39:12 -117.682704 0.791534 BFGS: 49 16:39:12 -117.709695 0.775795 BFGS: 50 16:39:12 -117.736113 0.759176 BFGS: 51 16:39:12 -117.761942 0.741783 BFGS: 52 16:39:13 -117.787167 0.723716 BFGS: 53 16:39:13 -117.811773 0.705069 BFGS: 54 16:39:13 -117.835749 0.685932 BFGS: 55 16:39:13 -117.859087 0.666387 BFGS: 56 16:39:14 -117.881777 0.646513 BFGS: 57 16:39:14 -117.903816 0.626382 BFGS: 58 16:39:14 -117.925199 0.606063 BFGS: 59 16:39:14 -117.945925 0.585618 BFGS: 60 16:39:15 -117.965993 0.565106 BFGS: 61 16:39:15 -117.985405 0.544579 BFGS: 62 16:39:15 -118.004165 0.524089 BFGS: 63 16:39:15 -118.022277 0.503682 BFGS: 64 16:39:15 -118.039747 0.483399 BFGS: 65 16:39:16 -118.056581 0.463280 BFGS: 66 16:39:16 -118.072789 0.443359 BFGS: 67 16:39:16 -118.088378 0.423670 BFGS: 68 16:39:16 -118.103358 0.404241 BFGS: 69 16:39:17 -118.117739 0.385097 BFGS: 70 16:39:17 -118.131532 0.366264 BFGS: 71 16:39:17 -118.144749 0.347760 BFGS: 72 16:39:17 -118.157401 0.329605 BFGS: 73 16:39:18 -118.169499 0.311816 BFGS: 74 16:39:18 -118.181056 0.294408 BFGS: 75 16:39:18 -118.192084 0.277395 BFGS: 76 16:39:18 -118.202595 0.265362 BFGS: 77 16:39:18 -118.212602 0.258270 BFGS: 78 16:39:19 -118.222116 0.250975 BFGS: 79 16:39:19 -118.231151 0.243488 BFGS: 80 16:39:19 -118.239718 0.235822 BFGS: 81 16:39:19 -118.247829 0.227989 BFGS: 82 16:39:19 -118.255496 0.219999 BFGS: 83 16:39:20 -118.262731 0.211863 BFGS: 84 16:39:20 -118.269546 0.203592 BFGS: 85 16:39:20 -118.275952 0.195196 BFGS: 86 16:39:20 -118.281960 0.186685 BFGS: 87 16:39:20 -118.287581 0.178068 BFGS: 88 16:39:20 -118.292825 0.169354 BFGS: 89 16:39:20 -118.297704 0.160551 BFGS: 90 16:39:20 -118.302228 0.151669 BFGS: 91 16:39:20 -118.306406 0.142714 BFGS: 92 16:39:20 -118.310250 0.133694 BFGS: 93 16:39:20 -118.313767 0.124617 BFGS: 94 16:39:21 -118.316968 0.115488 BFGS: 95 16:39:21 -118.319862 0.106315 BFGS: 96 16:39:21 -118.322457 0.097104 BFGS: 97 16:39:21 -118.324764 0.087859 BFGS: 98 16:39:21 -118.326789 0.078585 BFGS: 99 16:39:22 -118.328542 0.069287 BFGS: 100 16:39:22 -118.330031 0.059967 BFGS: 101 16:39:22 -118.331263 0.050627 BFGS: 102 16:39:22 -118.332248 0.041267 BFGS: 103 16:39:22 -118.332992 0.031885 BFGS: 104 16:39:23 -118.333504 0.022470 BFGS: 105 16:39:23 -118.333792 0.016447 BFGS: 106 16:39:23 -118.333870 0.015210 BFGS: 107 16:39:23 -118.333877 0.013241 BFGS: 108 16:39:23 -118.333900 0.002975 BFGS: 109 16:39:24 -118.333903 0.003150 BFGS: 110 16:39:24 -118.333904 0.003235 BFGS: 111 16:39:24 -118.333904 0.003009 BFGS: 112 16:39:24 -118.333905 0.002101 BFGS: 113 16:39:25 -118.333905 0.001104 BFGS: 114 16:39:25 -118.333905 0.000669 BFGS: 115 16:39:25 -118.333905 0.000411 BFGS: 116 16:39:26 -118.333905 0.000127 BFGS: 117 16:39:26 -118.333905 0.000026 BFGS: 118 16:39:26 -118.333905 0.000006 BFGS: 119 16:39:26 -118.333905 0.000001 BFGS: 120 16:39:27 -118.333905 0.000000 BFGS: 121 16:39:27 -118.333905 0.000000 BFGS: 122 16:39:27 -118.333905 0.000000 BFGS: 123 16:39:27 -118.333905 0.000000 Minimization converged after 123 steps. Maximum force component: 4.713617718365982e-09 eV/Angstrom Maximum stress component: 4.626143671043955e-11 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'] basis = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.91114149565774, -1.4680007453189556e-37, 0.0], [-3.286136575882146e-36, 7.336716898341609, 0.0], [0.0, 0.0, 4.253173296806598]]) forces = [[ 4.84275941e-31 1.18692023e-31 -4.71361772e-09] [ 4.05047605e-68 -9.04320177e-32 -4.71361772e-09] [-9.08017389e-32 2.47275048e-33 4.71361772e-09] [-1.62019042e-67 3.61728071e-31 4.71361772e-09] [ 3.63206956e-31 -2.71296053e-31 4.71361772e-09] [ 2.42137970e-31 3.33468065e-31 4.71361772e-09] [-2.42137970e-31 1.80864035e-31 -4.71361772e-09] [ 9.68551881e-31 -1.47658529e-31 -4.71361772e-09] [-1.15963508e-46 2.58903247e-10 1.65565561e-10] [ 1.15963508e-46 -2.58903247e-10 1.65565561e-10] [-1.15963508e-46 2.58903247e-10 -1.65565561e-10] [ 1.15963508e-46 -2.58903247e-10 -1.65565561e-10] [-1.15963508e-46 2.58903247e-10 1.65565561e-10] [ 1.15963508e-46 -2.58903247e-10 1.65565561e-10] [-1.15963508e-46 2.58903247e-10 -1.65565561e-10] [ 1.15963508e-46 -2.58903247e-10 -1.65565561e-10]] stress = [ 3.27759976e-11 -6.67710613e-12 -4.62614367e-11 0.00000000e+00 0.00000000e+00 1.99334243e-44] energy per atom = -7.395869084570116 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:39:35 -101.176566 12.873753 BFGS: 1 16:39:35 -104.528160 2.177134 BFGS: 2 16:39:35 -105.134490 1.527273 BFGS: 3 16:39:35 -105.512026 1.286580 BFGS: 4 16:39:35 -105.624206 1.286984 BFGS: 5 16:39:35 -105.712746 1.245463 BFGS: 6 16:39:36 -105.794434 1.186700 BFGS: 7 16:39:36 -105.876000 1.120138 BFGS: 8 16:39:36 -105.956725 1.049342 BFGS: 9 16:39:36 -106.035009 0.975952 BFGS: 10 16:39:36 -106.109334 0.908980 BFGS: 11 16:39:36 -106.178400 0.860963 BFGS: 12 16:39:36 -106.241128 0.790539 BFGS: 13 16:39:36 -106.296624 0.701371 BFGS: 14 16:39:36 -106.344169 0.596074 BFGS: 15 16:39:36 -106.383233 0.503370 BFGS: 16 16:39:36 -106.413510 0.418186 BFGS: 17 16:39:36 -106.435019 0.330047 BFGS: 18 16:39:36 -106.448370 0.335907 BFGS: 19 16:39:36 -106.455451 0.368483 BFGS: 20 16:39:36 -106.460742 0.347891 BFGS: 21 16:39:36 -106.475660 0.263327 BFGS: 22 16:39:36 -106.485822 0.236497 BFGS: 23 16:39:37 -106.491928 0.156492 BFGS: 24 16:39:37 -106.493953 0.197781 BFGS: 25 16:39:37 -106.496188 0.237660 BFGS: 26 16:39:37 -106.500261 0.287362 BFGS: 27 16:39:37 -106.506828 0.333831 BFGS: 28 16:39:37 -106.513796 0.363051 BFGS: 29 16:39:37 -106.521336 0.385454 BFGS: 30 16:39:37 -106.529321 0.410577 BFGS: 31 16:39:37 -106.537606 0.443737 BFGS: 32 16:39:37 -106.546004 0.474936 BFGS: 33 16:39:37 -106.554681 0.504078 BFGS: 34 16:39:37 -106.563787 0.530728 BFGS: 35 16:39:37 -106.573445 0.554509 BFGS: 36 16:39:37 -106.583752 0.575190 BFGS: 37 16:39:37 -106.594778 0.592690 BFGS: 38 16:39:37 -106.606567 0.607053 BFGS: 39 16:39:37 -106.619140 0.618412 BFGS: 40 16:39:37 -106.632501 0.626950 BFGS: 41 16:39:37 -106.646643 0.632879 BFGS: 42 16:39:37 -106.661551 0.636419 BFGS: 43 16:39:37 -106.677203 0.637787 BFGS: 44 16:39:37 -106.693577 0.637188 BFGS: 45 16:39:37 -106.710650 0.634813 BFGS: 46 16:39:37 -106.728401 0.630836 BFGS: 47 16:39:37 -106.746807 0.625416 BFGS: 48 16:39:37 -106.765851 0.618695 BFGS: 49 16:39:37 -106.785515 0.613555 BFGS: 50 16:39:37 -106.805784 0.618288 BFGS: 51 16:39:37 -106.826646 0.622743 BFGS: 52 16:39:37 -106.848091 0.626962 BFGS: 53 16:39:37 -106.870112 0.630986 BFGS: 54 16:39:37 -106.892702 0.634853 BFGS: 55 16:39:37 -106.915860 0.638599 BFGS: 56 16:39:37 -106.939584 0.642259 BFGS: 57 16:39:37 -106.963876 0.645868 BFGS: 58 16:39:37 -106.988738 0.649457 BFGS: 59 16:39:37 -107.014177 0.653059 BFGS: 60 16:39:37 -107.040200 0.656705 BFGS: 61 16:39:37 -107.066818 0.660428 BFGS: 62 16:39:37 -107.094041 0.664257 BFGS: 63 16:39:37 -107.121884 0.668225 BFGS: 64 16:39:37 -107.150363 0.672365 BFGS: 65 16:39:37 -107.179497 0.676707 BFGS: 66 16:39:37 -107.209307 0.681285 BFGS: 67 16:39:37 -107.239815 0.686134 BFGS: 68 16:39:37 -107.271047 0.691288 BFGS: 69 16:39:37 -107.303031 0.696782 BFGS: 70 16:39:37 -107.335798 0.702654 BFGS: 71 16:39:37 -107.369382 0.708944 BFGS: 72 16:39:37 -107.403818 0.715689 BFGS: 73 16:39:37 -107.439146 0.722932 BFGS: 74 16:39:37 -107.475409 0.730717 BFGS: 75 16:39:37 -107.512652 0.739087 BFGS: 76 16:39:37 -107.550924 0.748092 BFGS: 77 16:39:37 -107.590280 0.757778 BFGS: 78 16:39:37 -107.630774 0.768197 BFGS: 79 16:39:37 -107.672470 0.779403 BFGS: 80 16:39:37 -107.715431 0.791449 BFGS: 81 16:39:37 -107.759729 0.804393 BFGS: 82 16:39:37 -107.805437 0.818294 BFGS: 83 16:39:37 -107.852635 0.833213 BFGS: 84 16:39:37 -107.901409 0.849212 BFGS: 85 16:39:37 -107.951849 0.866355 BFGS: 86 16:39:37 -108.004051 0.884708 BFGS: 87 16:39:37 -108.058118 0.904337 BFGS: 88 16:39:37 -108.114159 0.925311 BFGS: 89 16:39:38 -108.172288 0.947696 BFGS: 90 16:39:38 -108.232627 0.971560 BFGS: 91 16:39:38 -108.295305 0.996969 BFGS: 92 16:39:38 -108.360457 1.023988 BFGS: 93 16:39:38 -108.428226 1.052679 BFGS: 94 16:39:38 -108.498760 1.083100 BFGS: 95 16:39:38 -108.572217 1.115305 BFGS: 96 16:39:39 -108.648759 1.149342 BFGS: 97 16:39:39 -108.728556 1.185249 BFGS: 98 16:39:39 -108.811782 1.223057 BFGS: 99 16:39:39 -108.898618 1.262782 BFGS: 100 16:39:39 -108.989248 1.304427 BFGS: 101 16:39:39 -109.083861 1.347978 BFGS: 102 16:39:39 -109.182646 1.393400 BFGS: 103 16:39:40 -109.285793 1.440635 BFGS: 104 16:39:40 -109.393489 1.489598 BFGS: 105 16:39:40 -109.505916 1.540171 BFGS: 106 16:39:40 -109.623250 1.592203 BFGS: 107 16:39:40 -109.745653 1.645500 BFGS: 108 16:39:40 -109.873273 1.699821 BFGS: 109 16:39:40 -110.006235 1.754877 BFGS: 110 16:39:41 -110.144641 1.810321 BFGS: 111 16:39:41 -110.288556 1.865746 BFGS: 112 16:39:41 -110.438012 1.920679 BFGS: 113 16:39:41 -110.592988 1.974576 BFGS: 114 16:39:41 -110.753415 2.026823 BFGS: 115 16:39:41 -110.919161 2.076728 BFGS: 116 16:39:41 -111.090028 2.123529 BFGS: 117 16:39:41 -111.265744 2.166396 BFGS: 118 16:39:41 -111.445966 2.204440 BFGS: 119 16:39:41 -111.630277 2.236733 BFGS: 120 16:39:41 -111.818198 2.262331 BFGS: 121 16:39:42 -112.009211 2.280329 BFGS: 122 16:39:42 -112.202822 2.289979 BFGS: 123 16:39:42 -112.399180 2.291814 BFGS: 124 16:39:42 -112.596590 2.283291 BFGS: 125 16:39:42 -112.793613 2.262751 BFGS: 126 16:39:42 -112.989000 2.228975 BFGS: 127 16:39:42 -113.181446 2.180851 BFGS: 128 16:39:42 -113.369607 2.117376 BFGS: 129 16:39:42 -113.552117 2.037674 BFGS: 130 16:39:42 -113.727635 1.941019 BFGS: 131 16:39:42 -113.894888 1.826860 BFGS: 132 16:39:42 -114.052731 1.694853 BFGS: 133 16:39:42 -114.187569 1.559330 BFGS: 134 16:39:42 -114.302761 1.423925 BFGS: 135 16:39:42 -114.401718 1.291185 BFGS: 136 16:39:43 -114.487488 1.162967 BFGS: 137 16:39:43 -114.562695 1.040586 BFGS: 138 16:39:43 -114.629541 1.038585 BFGS: 139 16:39:43 -114.689837 1.087935 BFGS: 140 16:39:43 -114.745055 1.130568 BFGS: 141 16:39:43 -114.796373 1.166742 BFGS: 142 16:39:43 -114.844724 1.196957 BFGS: 143 16:39:43 -114.890841 1.221869 BFGS: 144 16:39:43 -114.935298 1.242203 BFGS: 145 16:39:43 -114.978541 1.258723 BFGS: 146 16:39:43 -115.020917 1.272186 BFGS: 147 16:39:43 -115.062701 1.283326 BFGS: 148 16:39:43 -115.104111 1.292835 BFGS: 149 16:39:43 -115.145329 1.301356 BFGS: 150 16:39:43 -115.186507 1.309481 BFGS: 151 16:39:44 -115.227781 1.317747 BFGS: 152 16:39:44 -115.269278 1.326637 BFGS: 153 16:39:44 -115.311121 1.336592 BFGS: 154 16:39:44 -115.353426 1.348013 BFGS: 155 16:39:44 -115.396303 1.361284 BFGS: 156 16:39:44 -115.439794 1.376831 BFGS: 157 16:39:44 -115.485280 1.392926 BFGS: 158 16:39:44 -115.534305 1.408092 BFGS: 159 16:39:44 -115.588277 1.421839 BFGS: 160 16:39:44 -115.648841 1.434177 BFGS: 161 16:39:44 -115.718152 1.445373 BFGS: 162 16:39:45 -115.799013 1.455601 BFGS: 163 16:39:45 -115.894478 1.464089 BFGS: 164 16:39:45 -116.005866 1.467769 BFGS: 165 16:39:45 -116.128743 1.463302 BFGS: 166 16:39:45 -116.252084 1.455866 BFGS: 167 16:39:45 -116.369693 1.453146 BFGS: 168 16:39:45 -116.481819 1.453877 BFGS: 169 16:39:45 -116.589329 1.452714 BFGS: 170 16:39:45 -116.691431 1.441436 BFGS: 171 16:39:45 -116.785949 1.420398 BFGS: 172 16:39:45 -116.872771 1.394846 BFGS: 173 16:39:46 -116.953235 1.366279 BFGS: 174 16:39:46 -117.028360 1.335310 BFGS: 175 16:39:46 -117.098867 1.302368 BFGS: 176 16:39:46 -117.165288 1.267795 BFGS: 177 16:39:46 -117.228033 1.231886 BFGS: 178 16:39:46 -117.287422 1.194906 BFGS: 179 16:39:46 -117.343717 1.157094 BFGS: 180 16:39:46 -117.397135 1.118667 BFGS: 181 16:39:46 -117.447862 1.079825 BFGS: 182 16:39:46 -117.496057 1.040746 BFGS: 183 16:39:46 -117.541861 1.001589 BFGS: 184 16:39:46 -117.585400 0.962495 BFGS: 185 16:39:47 -117.626789 0.923586 BFGS: 186 16:39:47 -117.666132 0.884968 BFGS: 187 16:39:47 -117.703525 0.846737 BFGS: 188 16:39:47 -117.739060 0.808970 BFGS: 189 16:39:47 -117.772821 0.771736 BFGS: 190 16:39:47 -117.804886 0.735091 BFGS: 191 16:39:47 -117.835331 0.699079 BFGS: 192 16:39:47 -117.864227 0.663739 BFGS: 193 16:39:47 -117.891642 0.629101 BFGS: 194 16:39:47 -117.917640 0.595190 BFGS: 195 16:39:47 -117.942282 0.562025 BFGS: 196 16:39:47 -117.965627 0.529617 BFGS: 197 16:39:48 -117.987732 0.497977 BFGS: 198 16:39:48 -118.008650 0.467111 BFGS: 199 16:39:48 -118.028432 0.437028 BFGS: 200 16:39:48 -118.047129 0.407730 BFGS: 201 16:39:48 -118.064788 0.379225 BFGS: 202 16:39:48 -118.081457 0.351517 BFGS: 203 16:39:48 -118.097178 0.324614 BFGS: 204 16:39:48 -118.111996 0.298529 BFGS: 205 16:39:48 -118.125952 0.273282 BFGS: 206 16:39:48 -118.139088 0.248900 BFGS: 207 16:39:48 -118.151443 0.225422 BFGS: 208 16:39:48 -118.163055 0.215733 BFGS: 209 16:39:49 -118.173962 0.207045 BFGS: 210 16:39:49 -118.184202 0.198528 BFGS: 211 16:39:49 -118.193809 0.190180 BFGS: 212 16:39:49 -118.202819 0.181999 BFGS: 213 16:39:49 -118.211266 0.173985 BFGS: 214 16:39:49 -118.219183 0.166137 BFGS: 215 16:39:49 -118.226604 0.158453 BFGS: 216 16:39:49 -118.233560 0.150932 BFGS: 217 16:39:49 -118.240082 0.143572 BFGS: 218 16:39:49 -118.246200 0.136373 BFGS: 219 16:39:49 -118.251943 0.129332 BFGS: 220 16:39:49 -118.257338 0.122448 BFGS: 221 16:39:49 -118.262414 0.115721 BFGS: 222 16:39:50 -118.267194 0.109147 BFGS: 223 16:39:50 -118.271704 0.116392 BFGS: 224 16:39:50 -118.275967 0.125666 BFGS: 225 16:39:50 -118.280003 0.134612 BFGS: 226 16:39:50 -118.283832 0.143059 BFGS: 227 16:39:50 -118.287473 0.150878 BFGS: 228 16:39:50 -118.290943 0.157967 BFGS: 229 16:39:50 -118.294255 0.164248 BFGS: 230 16:39:50 -118.297423 0.169655 BFGS: 231 16:39:50 -118.300459 0.174128 BFGS: 232 16:39:50 -118.303371 0.177616 BFGS: 233 16:39:50 -118.306167 0.180069 BFGS: 234 16:39:51 -118.308853 0.181436 BFGS: 235 16:39:51 -118.311434 0.181668 BFGS: 236 16:39:51 -118.313912 0.180708 BFGS: 237 16:39:51 -118.316287 0.178493 BFGS: 238 16:39:51 -118.318558 0.174950 BFGS: 239 16:39:51 -118.320722 0.169987 BFGS: 240 16:39:51 -118.322774 0.163488 BFGS: 241 16:39:51 -118.324705 0.155298 BFGS: 242 16:39:51 -118.326507 0.145202 BFGS: 243 16:39:51 -118.328165 0.132877 BFGS: 244 16:39:51 -118.329661 0.117804 BFGS: 245 16:39:52 -118.330968 0.099028 BFGS: 246 16:39:52 -118.332049 0.074344 BFGS: 247 16:39:52 -118.332787 0.038284 BFGS: 248 16:39:52 -118.333069 0.025203 BFGS: 249 16:39:52 -118.333612 0.006535 BFGS: 250 16:39:52 -118.333846 0.004409 BFGS: 251 16:39:52 -118.333902 0.004763 BFGS: 252 16:39:52 -118.333904 0.002774 BFGS: 253 16:39:52 -118.333905 0.001396 BFGS: 254 16:39:52 -118.333905 0.000822 BFGS: 255 16:39:52 -118.333905 0.000455 BFGS: 256 16:39:52 -118.333905 0.000327 BFGS: 257 16:39:53 -118.333905 0.000144 BFGS: 258 16:39:53 -118.333905 0.000045 BFGS: 259 16:39:53 -118.333905 0.000010 BFGS: 260 16:39:53 -118.333905 0.000001 BFGS: 261 16:39:53 -118.333905 0.000000 BFGS: 262 16:39:53 -118.333905 0.000000 BFGS: 263 16:39:53 -118.333905 0.000000 BFGS: 264 16:39:53 -118.333905 0.000000 BFGS: 265 16:39:53 -118.333905 0.000000 BFGS: 266 16:39:53 -118.333905 0.000000 Minimization converged after 266 steps. Maximum force component: 9.987426663471414e-09 eV/Angstrom Maximum stress component: 2.6066172224425264e-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'] basis = [[2.50000000e-01 2.50000000e-01 1.66666667e-01] [7.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 8.33333333e-01] [7.50000000e-01 7.50000000e-01 8.33333333e-01] [2.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 1.66666667e-01] [9.03851199e-17 2.50000000e-01 6.66666667e-01] [9.03851199e-17 7.50000000e-01 6.66666667e-01] [9.03851199e-17 2.50000000e-01 3.33333333e-01] [9.03851199e-17 7.50000000e-01 3.33333333e-01] [5.00000000e-01 7.50000000e-01 6.66666667e-01] [5.00000000e-01 2.50000000e-01 6.66666667e-01] [5.00000000e-01 7.50000000e-01 3.33333333e-01] [5.00000000e-01 2.50000000e-01 3.33333333e-01]] cellpar = Cell([[4.911141495677739, 1.1589714970850394e-35, 0.0], [4.977861675783142e-37, 7.336716898563906, 0.0], [0.0, 0.0, 4.253173297032983]]) forces = [[ 4.84275941e-31 1.58256031e-31 -9.98742666e-09] [ 2.42137970e-30 -3.61728071e-31 -9.98742666e-09] [-2.90565564e-30 1.80864035e-31 9.98742666e-09] [ 7.26413911e-31 -3.61728071e-31 9.98742666e-09] [ 2.45427529e-68 3.61728071e-31 9.98742666e-09] [ 4.84275941e-31 2.03472040e-31 9.98742666e-09] [ 1.93710376e-30 1.80864035e-31 -9.98742666e-09] [-2.42137970e-31 2.03472040e-31 -9.98742666e-09] [-4.91313695e-47 -7.24132112e-10 3.07136938e-09] [ 4.91313695e-47 7.24132112e-10 3.07136938e-09] [-4.91313695e-47 -7.24132112e-10 -3.07136938e-09] [ 4.91313695e-47 7.24132112e-10 -3.07136938e-09] [-4.91313695e-47 -7.24132112e-10 3.07136938e-09] [-1.21068985e-31 7.24132112e-10 3.07136938e-09] [ 1.21068985e-31 -7.24132112e-10 -3.07136938e-09] [ 4.91313695e-47 7.24132112e-10 -3.07136938e-09]] stress = [8.35142142e-11 3.71923058e-12 2.60661722e-10 0.00000000e+00 0.00000000e+00 1.06902109e-35] energy per atom = -7.395869084570118 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.