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 16:29:42 -112.223696 4.7783 BFGS: 1 16:29:42 -113.351324 3.1127 BFGS: 2 16:29:42 -114.243428 1.4272 BFGS: 3 16:29:42 -114.703870 1.0860 BFGS: 4 16:29:43 -114.915016 1.0265 BFGS: 5 16:29:43 -115.055992 1.0785 BFGS: 6 16:29:43 -115.183582 1.1747 BFGS: 7 16:29:43 -115.307832 1.2199 BFGS: 8 16:29:43 -115.478006 1.2983 BFGS: 9 16:29:43 -115.625608 1.4949 BFGS: 10 16:29:43 -115.775704 1.5619 BFGS: 11 16:29:43 -115.921464 1.5464 BFGS: 12 16:29:43 -116.058829 1.4756 BFGS: 13 16:29:43 -116.185203 1.3666 BFGS: 14 16:29:43 -116.298933 1.2296 BFGS: 15 16:29:43 -116.398840 1.1238 BFGS: 16 16:29:43 -116.484391 1.0898 BFGS: 17 16:29:43 -116.556000 1.0547 BFGS: 18 16:29:43 -116.615441 1.0192 BFGS: 19 16:29:43 -116.665910 0.9846 BFGS: 20 16:29:43 -116.711249 0.9522 BFGS: 21 16:29:43 -116.754554 0.9227 BFGS: 22 16:29:43 -116.797391 0.8961 BFGS: 23 16:29:43 -116.840102 0.8720 BFGS: 24 16:29:43 -116.882444 0.8497 BFGS: 25 16:29:43 -116.924055 0.8288 BFGS: 26 16:29:43 -116.964666 0.8087 BFGS: 27 16:29:43 -117.004156 0.7894 BFGS: 28 16:29:43 -117.042528 0.7705 BFGS: 29 16:29:43 -117.079863 0.7520 BFGS: 30 16:29:43 -117.116276 0.7418 BFGS: 31 16:29:43 -117.151886 0.7744 BFGS: 32 16:29:43 -117.186802 0.8012 BFGS: 33 16:29:43 -117.221116 0.8228 BFGS: 34 16:29:43 -117.254899 0.8399 BFGS: 35 16:29:43 -117.288207 0.8530 BFGS: 36 16:29:43 -117.321078 0.8625 BFGS: 37 16:29:43 -117.353535 0.8687 BFGS: 38 16:29:43 -117.385594 0.8720 BFGS: 39 16:29:43 -117.417259 0.8726 BFGS: 40 16:29:43 -117.448527 0.8708 BFGS: 41 16:29:43 -117.479389 0.8668 BFGS: 42 16:29:43 -117.509834 0.8607 BFGS: 43 16:29:43 -117.539844 0.8529 BFGS: 44 16:29:43 -117.569402 0.8434 BFGS: 45 16:29:43 -117.598488 0.8323 BFGS: 46 16:29:43 -117.627081 0.8199 BFGS: 47 16:29:43 -117.655160 0.8063 BFGS: 48 16:29:43 -117.682704 0.7915 BFGS: 49 16:29:43 -117.709695 0.7758 BFGS: 50 16:29:43 -117.736113 0.7592 BFGS: 51 16:29:43 -117.761942 0.7418 BFGS: 52 16:29:43 -117.787167 0.7237 BFGS: 53 16:29:43 -117.811773 0.7051 BFGS: 54 16:29:43 -117.835749 0.6859 BFGS: 55 16:29:43 -117.859087 0.6664 BFGS: 56 16:29:43 -117.881777 0.6465 BFGS: 57 16:29:43 -117.903816 0.6264 BFGS: 58 16:29:43 -117.925199 0.6061 BFGS: 59 16:29:43 -117.945925 0.5856 BFGS: 60 16:29:43 -117.965993 0.5651 BFGS: 61 16:29:43 -117.985405 0.5446 BFGS: 62 16:29:43 -118.004165 0.5241 BFGS: 63 16:29:43 -118.022277 0.5037 BFGS: 64 16:29:43 -118.039747 0.4834 BFGS: 65 16:29:43 -118.056581 0.4633 BFGS: 66 16:29:43 -118.072789 0.4434 BFGS: 67 16:29:43 -118.088378 0.4237 BFGS: 68 16:29:43 -118.103358 0.4042 BFGS: 69 16:29:43 -118.117739 0.3851 BFGS: 70 16:29:43 -118.131532 0.3663 BFGS: 71 16:29:43 -118.144749 0.3478 BFGS: 72 16:29:43 -118.157401 0.3296 BFGS: 73 16:29:43 -118.169499 0.3118 BFGS: 74 16:29:43 -118.181056 0.2944 BFGS: 75 16:29:43 -118.192084 0.2774 BFGS: 76 16:29:43 -118.202595 0.2654 BFGS: 77 16:29:43 -118.212602 0.2583 BFGS: 78 16:29:43 -118.222116 0.2510 BFGS: 79 16:29:43 -118.231151 0.2435 BFGS: 80 16:29:43 -118.239718 0.2358 BFGS: 81 16:29:43 -118.247829 0.2280 BFGS: 82 16:29:43 -118.255496 0.2200 BFGS: 83 16:29:43 -118.262731 0.2119 BFGS: 84 16:29:43 -118.269546 0.2036 BFGS: 85 16:29:43 -118.275952 0.1952 BFGS: 86 16:29:43 -118.281960 0.1867 BFGS: 87 16:29:43 -118.287581 0.1781 BFGS: 88 16:29:43 -118.292825 0.1694 BFGS: 89 16:29:43 -118.297704 0.1606 BFGS: 90 16:29:43 -118.302228 0.1517 BFGS: 91 16:29:43 -118.306406 0.1427 BFGS: 92 16:29:43 -118.310250 0.1337 BFGS: 93 16:29:43 -118.313767 0.1246 BFGS: 94 16:29:43 -118.316968 0.1155 BFGS: 95 16:29:43 -118.319862 0.1063 BFGS: 96 16:29:43 -118.322457 0.0971 BFGS: 97 16:29:43 -118.324764 0.0879 BFGS: 98 16:29:43 -118.326789 0.0786 BFGS: 99 16:29:43 -118.328542 0.0693 BFGS: 100 16:29:43 -118.330031 0.0600 BFGS: 101 16:29:43 -118.331263 0.0506 BFGS: 102 16:29:43 -118.332248 0.0413 BFGS: 103 16:29:43 -118.332992 0.0319 BFGS: 104 16:29:43 -118.333504 0.0225 BFGS: 105 16:29:43 -118.333792 0.0164 BFGS: 106 16:29:43 -118.333870 0.0152 BFGS: 107 16:29:43 -118.333877 0.0132 BFGS: 108 16:29:43 -118.333900 0.0030 BFGS: 109 16:29:43 -118.333903 0.0031 BFGS: 110 16:29:43 -118.333904 0.0032 BFGS: 111 16:29:43 -118.333904 0.0030 BFGS: 112 16:29:43 -118.333905 0.0021 BFGS: 113 16:29:43 -118.333905 0.0011 BFGS: 114 16:29:43 -118.333905 0.0007 BFGS: 115 16:29:43 -118.333905 0.0004 BFGS: 116 16:29:43 -118.333905 0.0001 BFGS: 117 16:29:43 -118.333905 0.0000 BFGS: 118 16:29:43 -118.333905 0.0000 BFGS: 119 16:29:43 -118.333905 0.0000 BFGS: 120 16:29:43 -118.333905 0.0000 BFGS: 121 16:29:43 -118.333905 0.0000 BFGS: 122 16:29:43 -118.333905 0.0000 BFGS: 123 16:29:43 -118.333905 0.0000 Minimization converged after 123 steps. Maximum force component: 4.71369387966547e-09 eV/Angstrom Maximum stress component: 4.6263729155609984e-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, -4.722348630915359e-37, 0.0], [1.822083365480709e-36, 7.336716898341611, 0.0], [0.0, 0.0, 4.253173296806597]]) forces = [[-2.90565564e-30 -2.82600055e-32 -4.71369388e-09] [ 2.90565564e-30 -2.79395716e-67 -4.71369388e-09] [ 7.26413911e-31 1.71679534e-31 4.71369388e-09] [ 4.84275941e-30 -1.35648027e-31 4.71369388e-09] [ 7.74841505e-30 1.35648027e-31 4.71369388e-09] [-3.87420753e-30 -6.78240133e-32 4.71369388e-09] [ 1.93710376e-30 4.52160089e-32 -4.71369388e-09] [-1.93710376e-30 -8.76060172e-32 -4.71369388e-09] [ 6.42985830e-47 2.58901711e-10 1.65460534e-10] [-6.42985830e-47 -2.58901711e-10 1.65460534e-10] [ 6.42985830e-47 2.58901711e-10 -1.65460534e-10] [-6.42985830e-47 -2.58901711e-10 -1.65460534e-10] [ 1.21068985e-31 2.58901711e-10 1.65460534e-10] [ 1.21068985e-31 -2.58901711e-10 1.65460534e-10] [ 6.42985830e-47 2.58901711e-10 -1.65460534e-10] [-6.42985830e-47 -2.58901711e-10 -1.65460534e-10]] stress = [ 3.27761399e-11 -6.67708932e-12 -4.62637292e-11 0.00000000e+00 0.00000000e+00 -1.06902109e-35] energy per atom = -7.395869084570117 =============================================== ==== 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 16:29:48 -101.176566 12.8738 BFGS: 1 16:29:48 -104.528160 2.1771 BFGS: 2 16:29:48 -105.134490 1.5273 BFGS: 3 16:29:48 -105.512026 1.2866 BFGS: 4 16:29:48 -105.624206 1.2870 BFGS: 5 16:29:48 -105.712746 1.2455 BFGS: 6 16:29:48 -105.794434 1.1867 BFGS: 7 16:29:48 -105.876000 1.1201 BFGS: 8 16:29:48 -105.956725 1.0493 BFGS: 9 16:29:48 -106.035009 0.9760 BFGS: 10 16:29:48 -106.109334 0.9090 BFGS: 11 16:29:48 -106.178400 0.8610 BFGS: 12 16:29:48 -106.241128 0.7905 BFGS: 13 16:29:48 -106.296624 0.7014 BFGS: 14 16:29:48 -106.344169 0.5961 BFGS: 15 16:29:48 -106.383233 0.5034 BFGS: 16 16:29:48 -106.413510 0.4182 BFGS: 17 16:29:48 -106.435019 0.3300 BFGS: 18 16:29:48 -106.448370 0.3359 BFGS: 19 16:29:48 -106.455451 0.3685 BFGS: 20 16:29:48 -106.460742 0.3479 BFGS: 21 16:29:48 -106.475660 0.2633 BFGS: 22 16:29:48 -106.485822 0.2365 BFGS: 23 16:29:48 -106.491928 0.1565 BFGS: 24 16:29:48 -106.493953 0.1978 BFGS: 25 16:29:48 -106.496188 0.2377 BFGS: 26 16:29:48 -106.500261 0.2874 BFGS: 27 16:29:49 -106.506828 0.3338 BFGS: 28 16:29:49 -106.513796 0.3631 BFGS: 29 16:29:49 -106.521336 0.3855 BFGS: 30 16:29:49 -106.529321 0.4106 BFGS: 31 16:29:49 -106.537606 0.4437 BFGS: 32 16:29:49 -106.546004 0.4749 BFGS: 33 16:29:49 -106.554681 0.5041 BFGS: 34 16:29:49 -106.563787 0.5307 BFGS: 35 16:29:49 -106.573445 0.5545 BFGS: 36 16:29:49 -106.583752 0.5752 BFGS: 37 16:29:49 -106.594778 0.5927 BFGS: 38 16:29:49 -106.606567 0.6071 BFGS: 39 16:29:49 -106.619140 0.6184 BFGS: 40 16:29:49 -106.632501 0.6269 BFGS: 41 16:29:49 -106.646643 0.6329 BFGS: 42 16:29:49 -106.661551 0.6364 BFGS: 43 16:29:49 -106.677203 0.6378 BFGS: 44 16:29:49 -106.693577 0.6372 BFGS: 45 16:29:49 -106.710650 0.6348 BFGS: 46 16:29:49 -106.728401 0.6308 BFGS: 47 16:29:49 -106.746807 0.6254 BFGS: 48 16:29:49 -106.765851 0.6187 BFGS: 49 16:29:49 -106.785515 0.6136 BFGS: 50 16:29:49 -106.805784 0.6183 BFGS: 51 16:29:49 -106.826646 0.6227 BFGS: 52 16:29:49 -106.848091 0.6270 BFGS: 53 16:29:49 -106.870112 0.6310 BFGS: 54 16:29:49 -106.892702 0.6349 BFGS: 55 16:29:49 -106.915860 0.6386 BFGS: 56 16:29:49 -106.939584 0.6423 BFGS: 57 16:29:49 -106.963876 0.6459 BFGS: 58 16:29:49 -106.988738 0.6495 BFGS: 59 16:29:49 -107.014177 0.6531 BFGS: 60 16:29:49 -107.040200 0.6567 BFGS: 61 16:29:49 -107.066818 0.6604 BFGS: 62 16:29:49 -107.094041 0.6643 BFGS: 63 16:29:49 -107.121884 0.6682 BFGS: 64 16:29:49 -107.150363 0.6724 BFGS: 65 16:29:49 -107.179497 0.6767 BFGS: 66 16:29:49 -107.209307 0.6813 BFGS: 67 16:29:49 -107.239815 0.6861 BFGS: 68 16:29:49 -107.271047 0.6913 BFGS: 69 16:29:49 -107.303031 0.6968 BFGS: 70 16:29:49 -107.335798 0.7027 BFGS: 71 16:29:49 -107.369382 0.7089 BFGS: 72 16:29:49 -107.403818 0.7157 BFGS: 73 16:29:49 -107.439146 0.7229 BFGS: 74 16:29:49 -107.475409 0.7307 BFGS: 75 16:29:49 -107.512652 0.7391 BFGS: 76 16:29:49 -107.550924 0.7481 BFGS: 77 16:29:49 -107.590280 0.7578 BFGS: 78 16:29:49 -107.630774 0.7682 BFGS: 79 16:29:49 -107.672470 0.7794 BFGS: 80 16:29:49 -107.715431 0.7914 BFGS: 81 16:29:49 -107.759729 0.8044 BFGS: 82 16:29:49 -107.805437 0.8183 BFGS: 83 16:29:49 -107.852635 0.8332 BFGS: 84 16:29:49 -107.901409 0.8492 BFGS: 85 16:29:49 -107.951849 0.8664 BFGS: 86 16:29:49 -108.004051 0.8847 BFGS: 87 16:29:49 -108.058118 0.9043 BFGS: 88 16:29:49 -108.114159 0.9253 BFGS: 89 16:29:49 -108.172288 0.9477 BFGS: 90 16:29:49 -108.232627 0.9716 BFGS: 91 16:29:49 -108.295305 0.9970 BFGS: 92 16:29:49 -108.360457 1.0240 BFGS: 93 16:29:49 -108.428226 1.0527 BFGS: 94 16:29:49 -108.498760 1.0831 BFGS: 95 16:29:49 -108.572217 1.1153 BFGS: 96 16:29:49 -108.648759 1.1493 BFGS: 97 16:29:49 -108.728556 1.1852 BFGS: 98 16:29:49 -108.811782 1.2231 BFGS: 99 16:29:49 -108.898618 1.2628 BFGS: 100 16:29:49 -108.989248 1.3044 BFGS: 101 16:29:49 -109.083861 1.3480 BFGS: 102 16:29:49 -109.182646 1.3934 BFGS: 103 16:29:49 -109.285793 1.4406 BFGS: 104 16:29:49 -109.393489 1.4896 BFGS: 105 16:29:49 -109.505916 1.5402 BFGS: 106 16:29:49 -109.623250 1.5922 BFGS: 107 16:29:49 -109.745653 1.6455 BFGS: 108 16:29:49 -109.873273 1.6998 BFGS: 109 16:29:49 -110.006235 1.7549 BFGS: 110 16:29:49 -110.144641 1.8103 BFGS: 111 16:29:49 -110.288556 1.8657 BFGS: 112 16:29:49 -110.438012 1.9207 BFGS: 113 16:29:49 -110.592988 1.9746 BFGS: 114 16:29:49 -110.753415 2.0268 BFGS: 115 16:29:49 -110.919161 2.0767 BFGS: 116 16:29:49 -111.090028 2.1235 BFGS: 117 16:29:49 -111.265744 2.1664 BFGS: 118 16:29:49 -111.445966 2.2044 BFGS: 119 16:29:49 -111.630277 2.2367 BFGS: 120 16:29:49 -111.818198 2.2623 BFGS: 121 16:29:49 -112.009211 2.2803 BFGS: 122 16:29:49 -112.202822 2.2900 BFGS: 123 16:29:49 -112.399180 2.2918 BFGS: 124 16:29:49 -112.596590 2.2833 BFGS: 125 16:29:49 -112.793613 2.2628 BFGS: 126 16:29:49 -112.989000 2.2290 BFGS: 127 16:29:49 -113.181446 2.1809 BFGS: 128 16:29:49 -113.369607 2.1174 BFGS: 129 16:29:49 -113.552117 2.0377 BFGS: 130 16:29:49 -113.727635 1.9410 BFGS: 131 16:29:49 -113.894888 1.8269 BFGS: 132 16:29:49 -114.052731 1.6949 BFGS: 133 16:29:49 -114.187569 1.5593 BFGS: 134 16:29:49 -114.302761 1.4239 BFGS: 135 16:29:49 -114.401718 1.2912 BFGS: 136 16:29:49 -114.487488 1.1630 BFGS: 137 16:29:49 -114.562695 1.0406 BFGS: 138 16:29:49 -114.629541 1.0386 BFGS: 139 16:29:49 -114.689837 1.0879 BFGS: 140 16:29:49 -114.745055 1.1306 BFGS: 141 16:29:49 -114.796373 1.1667 BFGS: 142 16:29:49 -114.844724 1.1970 BFGS: 143 16:29:49 -114.890841 1.2219 BFGS: 144 16:29:49 -114.935298 1.2422 BFGS: 145 16:29:49 -114.978541 1.2587 BFGS: 146 16:29:49 -115.020917 1.2722 BFGS: 147 16:29:49 -115.062701 1.2833 BFGS: 148 16:29:49 -115.104111 1.2928 BFGS: 149 16:29:49 -115.145329 1.3014 BFGS: 150 16:29:49 -115.186507 1.3095 BFGS: 151 16:29:49 -115.227781 1.3177 BFGS: 152 16:29:50 -115.269278 1.3266 BFGS: 153 16:29:50 -115.311121 1.3366 BFGS: 154 16:29:50 -115.353426 1.3480 BFGS: 155 16:29:50 -115.396303 1.3613 BFGS: 156 16:29:50 -115.439794 1.3768 BFGS: 157 16:29:50 -115.485280 1.3929 BFGS: 158 16:29:50 -115.534305 1.4081 BFGS: 159 16:29:50 -115.588277 1.4218 BFGS: 160 16:29:50 -115.648841 1.4342 BFGS: 161 16:29:50 -115.718152 1.4454 BFGS: 162 16:29:50 -115.799013 1.4556 BFGS: 163 16:29:50 -115.894478 1.4641 BFGS: 164 16:29:50 -116.005866 1.4678 BFGS: 165 16:29:50 -116.128743 1.4633 BFGS: 166 16:29:50 -116.252084 1.4559 BFGS: 167 16:29:50 -116.369693 1.4531 BFGS: 168 16:29:50 -116.481819 1.4539 BFGS: 169 16:29:50 -116.589329 1.4527 BFGS: 170 16:29:50 -116.691431 1.4414 BFGS: 171 16:29:50 -116.785949 1.4204 BFGS: 172 16:29:50 -116.872771 1.3948 BFGS: 173 16:29:50 -116.953235 1.3663 BFGS: 174 16:29:50 -117.028360 1.3353 BFGS: 175 16:29:50 -117.098867 1.3024 BFGS: 176 16:29:50 -117.165288 1.2678 BFGS: 177 16:29:50 -117.228033 1.2319 BFGS: 178 16:29:50 -117.287422 1.1949 BFGS: 179 16:29:50 -117.343717 1.1571 BFGS: 180 16:29:50 -117.397135 1.1187 BFGS: 181 16:29:50 -117.447862 1.0798 BFGS: 182 16:29:50 -117.496057 1.0407 BFGS: 183 16:29:50 -117.541861 1.0016 BFGS: 184 16:29:50 -117.585400 0.9625 BFGS: 185 16:29:50 -117.626789 0.9236 BFGS: 186 16:29:50 -117.666132 0.8850 BFGS: 187 16:29:50 -117.703525 0.8467 BFGS: 188 16:29:50 -117.739060 0.8090 BFGS: 189 16:29:50 -117.772821 0.7717 BFGS: 190 16:29:50 -117.804886 0.7351 BFGS: 191 16:29:50 -117.835331 0.6991 BFGS: 192 16:29:50 -117.864227 0.6637 BFGS: 193 16:29:50 -117.891642 0.6291 BFGS: 194 16:29:50 -117.917640 0.5952 BFGS: 195 16:29:50 -117.942282 0.5620 BFGS: 196 16:29:50 -117.965627 0.5296 BFGS: 197 16:29:50 -117.987732 0.4980 BFGS: 198 16:29:50 -118.008650 0.4671 BFGS: 199 16:29:50 -118.028432 0.4370 BFGS: 200 16:29:50 -118.047129 0.4077 BFGS: 201 16:29:50 -118.064788 0.3792 BFGS: 202 16:29:50 -118.081457 0.3515 BFGS: 203 16:29:50 -118.097178 0.3246 BFGS: 204 16:29:50 -118.111996 0.2985 BFGS: 205 16:29:50 -118.125952 0.2733 BFGS: 206 16:29:50 -118.139088 0.2489 BFGS: 207 16:29:50 -118.151443 0.2254 BFGS: 208 16:29:50 -118.163055 0.2157 BFGS: 209 16:29:50 -118.173962 0.2070 BFGS: 210 16:29:50 -118.184202 0.1985 BFGS: 211 16:29:50 -118.193809 0.1902 BFGS: 212 16:29:50 -118.202819 0.1820 BFGS: 213 16:29:50 -118.211266 0.1740 BFGS: 214 16:29:50 -118.219183 0.1661 BFGS: 215 16:29:50 -118.226604 0.1585 BFGS: 216 16:29:50 -118.233560 0.1509 BFGS: 217 16:29:50 -118.240082 0.1436 BFGS: 218 16:29:50 -118.246200 0.1364 BFGS: 219 16:29:50 -118.251943 0.1293 BFGS: 220 16:29:50 -118.257338 0.1224 BFGS: 221 16:29:50 -118.262414 0.1157 BFGS: 222 16:29:50 -118.267194 0.1091 BFGS: 223 16:29:50 -118.271704 0.1164 BFGS: 224 16:29:50 -118.275967 0.1257 BFGS: 225 16:29:50 -118.280003 0.1346 BFGS: 226 16:29:50 -118.283832 0.1431 BFGS: 227 16:29:50 -118.287473 0.1509 BFGS: 228 16:29:50 -118.290943 0.1580 BFGS: 229 16:29:50 -118.294255 0.1642 BFGS: 230 16:29:50 -118.297423 0.1697 BFGS: 231 16:29:50 -118.300459 0.1741 BFGS: 232 16:29:50 -118.303371 0.1776 BFGS: 233 16:29:50 -118.306167 0.1801 BFGS: 234 16:29:50 -118.308853 0.1814 BFGS: 235 16:29:50 -118.311434 0.1817 BFGS: 236 16:29:50 -118.313912 0.1807 BFGS: 237 16:29:50 -118.316287 0.1785 BFGS: 238 16:29:50 -118.318558 0.1749 BFGS: 239 16:29:50 -118.320722 0.1700 BFGS: 240 16:29:50 -118.322774 0.1635 BFGS: 241 16:29:50 -118.324705 0.1553 BFGS: 242 16:29:50 -118.326507 0.1452 BFGS: 243 16:29:50 -118.328165 0.1329 BFGS: 244 16:29:50 -118.329661 0.1178 BFGS: 245 16:29:51 -118.330968 0.0990 BFGS: 246 16:29:51 -118.332049 0.0743 BFGS: 247 16:29:51 -118.332787 0.0383 BFGS: 248 16:29:51 -118.333069 0.0252 BFGS: 249 16:29:51 -118.333612 0.0065 BFGS: 250 16:29:51 -118.333846 0.0044 BFGS: 251 16:29:51 -118.333902 0.0048 BFGS: 252 16:29:51 -118.333904 0.0028 BFGS: 253 16:29:51 -118.333905 0.0014 BFGS: 254 16:29:51 -118.333905 0.0008 BFGS: 255 16:29:51 -118.333905 0.0005 BFGS: 256 16:29:51 -118.333905 0.0003 BFGS: 257 16:29:51 -118.333905 0.0001 BFGS: 258 16:29:51 -118.333905 0.0000 BFGS: 259 16:29:51 -118.333905 0.0000 BFGS: 260 16:29:51 -118.333905 0.0000 BFGS: 261 16:29:51 -118.333905 0.0000 BFGS: 262 16:29:51 -118.333905 0.0000 BFGS: 263 16:29:51 -118.333905 0.0000 BFGS: 264 16:29:51 -118.333905 0.0000 BFGS: 265 16:29:51 -118.333905 0.0000 BFGS: 266 16:29:51 -118.333905 0.0000 Minimization converged after 266 steps. Maximum force component: 9.987388582821666e-09 eV/Angstrom Maximum stress component: 2.6066214540169436e-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([[4.911141495677738, 2.6613138702673107e-37, 0.0], [9.180395623769702e-36, 7.336716898563905, 0.0], [0.0, 0.0, 4.253173297032983]]) forces = [[-2.26314225e-67 -1.80864035e-31 -9.98738858e-09] [ 1.35597263e-29 -9.04320177e-32 -9.98738858e-09] [-9.68551881e-31 -9.04320177e-32 9.98738858e-09] [ 2.32452452e-29 1.80864035e-31 9.98738858e-09] [ 2.08238655e-29 1.35648027e-31 9.98738858e-09] [-3.87420753e-30 -2.09940647e-67 9.98738858e-09] [ 7.74841505e-30 4.19881294e-67 -9.98738858e-09] [-2.90565564e-30 1.80864035e-31 -9.98738858e-09] [-9.06104444e-46 -7.24133476e-10 3.07142545e-09] [ 9.06104444e-46 7.24133476e-10 3.07142545e-09] [-9.06104444e-46 -7.24133476e-10 -3.07142545e-09] [ 9.06104444e-46 7.24133476e-10 -3.07142545e-09] [-9.06104444e-46 -7.24133476e-10 3.07142545e-09] [ 9.06104444e-46 7.24133476e-10 3.07142545e-09] [-9.06104444e-46 -7.24133476e-10 -3.07142545e-09] [ 9.06104444e-46 7.24133476e-10 -3.07142545e-09]] stress = [ 8.35141360e-11 3.71923022e-12 2.60662145e-10 0.00000000e+00 0.00000000e+00 -9.41147312e-47] energy per atom = -7.39586908457012 =============================================== 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.