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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== 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 16:08:35 -111.561366 2.2460 BFGS: 1 16:08:36 -111.852774 0.3797 BFGS: 2 16:08:36 -111.866023 0.3021 BFGS: 3 16:08:37 -111.871940 0.2792 BFGS: 4 16:08:38 -111.879348 0.2614 BFGS: 5 16:08:39 -111.895556 0.3179 BFGS: 6 16:08:40 -111.908667 0.2363 BFGS: 7 16:08:40 -111.912453 0.0829 BFGS: 8 16:08:41 -111.912973 0.0950 BFGS: 9 16:08:42 -111.913354 0.1007 BFGS: 10 16:08:42 -111.914443 0.1048 BFGS: 11 16:08:43 -111.916296 0.1211 BFGS: 12 16:08:44 -111.918574 0.1166 BFGS: 13 16:08:45 -111.919834 0.0566 BFGS: 14 16:08:45 -111.920092 0.0124 BFGS: 15 16:08:46 -111.920111 0.0091 BFGS: 16 16:08:47 -111.920113 0.0081 BFGS: 17 16:08:47 -111.920120 0.0072 BFGS: 18 16:08:48 -111.920129 0.0053 BFGS: 19 16:08:49 -111.920137 0.0022 BFGS: 20 16:08:49 -111.920140 0.0007 BFGS: 21 16:08:50 -111.920140 0.0002 BFGS: 22 16:08:51 -111.920140 0.0000 BFGS: 23 16:08:51 -111.920140 0.0000 BFGS: 24 16:08:52 -111.920140 0.0000 BFGS: 25 16:08:53 -111.920140 0.0000 Minimization converged after 25 steps. Maximum force component: 6.011452235047473e-10 eV/Angstrom Maximum stress component: 5.8081647648146276e-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 0.15556121] [0.75 0.75 0.15556121] [0.75 0.25 0.84443879] [0.25 0.75 0.84443879] [0.75 0.75 0.84443879] [0.25 0.25 0.84443879] [0.25 0.75 0.15556121] [0.75 0.25 0.15556121] [1. 0.85210924 0.68718648] [1. 0.14789076 0.68718648] [1. 0.85210924 0.31281352] [1. 0.14789076 0.31281352] [0.5 0.35210924 0.68718648] [0.5 0.64789076 0.68718648] [0.5 0.35210924 0.31281352] [0.5 0.64789076 0.31281352]] cellpar = Cell([[4.85883573950341, 9.941964994699818e-37, 0.0], [-3.974815716427982e-36, 5.479122980045705, 0.0], [0.0, 0.0, 4.254165484689178]]) forces = [[-5.74941834e-30 8.10424859e-31 -6.01145224e-10] [-3.68322112e-30 6.75354049e-31 -6.01145224e-10] [-4.79118195e-31 -1.48577891e-30 6.01145224e-10] [ 9.58236390e-31 1.62084972e-30 6.01145224e-10] [ 4.19228421e-31 -1.48577891e-30 6.01145224e-10] [-1.91647278e-30 1.62084972e-30 6.01145224e-10] [ 4.79118195e-31 9.80353438e-68 -6.01145224e-10] [-2.87470917e-30 -5.88212063e-67 -6.01145224e-10] [-4.79118195e-31 1.37634001e-10 -1.76194485e-10] [ 4.79118195e-31 -1.37634001e-10 -1.76194485e-10] [ 1.91647278e-30 1.37634001e-10 1.76194485e-10] [ 9.58236390e-31 -1.37634001e-10 1.76194485e-10] [-4.79118195e-31 1.37634001e-10 -1.76194485e-10] [ 7.18677292e-31 -1.37634001e-10 -1.76194485e-10] [ 1.91647278e-30 1.37634001e-10 1.76194485e-10] [-1.19779549e-30 -1.37634001e-10 1.76194485e-10]] stress = [-1.71601820e-11 -1.04234046e-11 5.80816476e-11 0.00000000e+00 0.00000000e+00 -3.70396762e-33] energy per atom = -6.995008766790559 =============================================== ==== 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 16:10:26 -109.501874 5.4641 BFGS: 1 16:10:27 -111.212877 1.2514 BFGS: 2 16:10:28 -111.292933 1.2851 BFGS: 3 16:10:29 -111.398314 1.2402 BFGS: 4 16:10:30 -111.464170 1.1360 BFGS: 5 16:10:31 -111.522121 1.0065 BFGS: 6 16:10:32 -111.577823 0.8627 BFGS: 7 16:10:32 -111.631569 0.7086 BFGS: 8 16:10:33 -111.682151 0.5786 BFGS: 9 16:10:34 -111.727712 0.5067 BFGS: 10 16:10:35 -111.765946 0.4250 BFGS: 11 16:10:36 -111.794011 0.3307 BFGS: 12 16:10:37 -111.807741 0.2143 BFGS: 13 16:10:38 -111.809561 0.2023 BFGS: 14 16:10:39 -111.815065 0.1674 BFGS: 15 16:10:40 -111.818342 0.1473 BFGS: 16 16:10:41 -111.826857 0.1379 BFGS: 17 16:10:42 -111.832728 0.0953 BFGS: 18 16:10:43 -111.835456 0.0381 BFGS: 19 16:10:44 -111.835837 0.0581 BFGS: 20 16:10:46 -111.835933 0.0631 BFGS: 21 16:10:47 -111.836092 0.0676 BFGS: 22 16:10:48 -111.836545 0.0752 BFGS: 23 16:10:49 -111.837707 0.0874 BFGS: 24 16:10:50 -111.839713 0.0996 BFGS: 25 16:10:51 -111.841886 0.1206 BFGS: 26 16:10:52 -111.844223 0.1376 BFGS: 27 16:10:53 -111.846677 0.1519 BFGS: 28 16:10:54 -111.849208 0.1647 BFGS: 29 16:10:55 -111.851770 0.1771 BFGS: 30 16:10:56 -111.854442 0.1873 BFGS: 31 16:10:57 -111.857270 0.1956 BFGS: 32 16:10:58 -111.860275 0.2021 BFGS: 33 16:10:59 -111.863464 0.2069 BFGS: 34 16:11:00 -111.866832 0.2103 BFGS: 35 16:11:01 -111.870365 0.2123 BFGS: 36 16:11:02 -111.874045 0.2133 BFGS: 37 16:11:04 -111.877856 0.2134 BFGS: 38 16:11:05 -111.881781 0.2128 BFGS: 39 16:11:06 -111.885806 0.2115 BFGS: 40 16:11:07 -111.889918 0.2098 BFGS: 41 16:11:08 -111.894046 0.2077 BFGS: 42 16:11:09 -111.898099 0.2054 BFGS: 43 16:11:11 -111.902098 0.2025 BFGS: 44 16:11:12 -111.906043 0.1992 BFGS: 45 16:11:13 -111.909934 0.1956 BFGS: 46 16:11:14 -111.913777 0.1919 BFGS: 47 16:11:15 -111.917583 0.1883 BFGS: 48 16:11:16 -111.921383 0.1847 BFGS: 49 16:11:17 -111.925218 0.1809 BFGS: 50 16:11:19 -111.929117 0.1765 BFGS: 51 16:11:20 -111.933108 0.1716 BFGS: 52 16:11:21 -111.937214 0.1663 BFGS: 53 16:11:22 -111.941455 0.1605 BFGS: 54 16:11:24 -111.945843 0.1542 BFGS: 55 16:11:25 -111.950279 0.1479 BFGS: 56 16:11:26 -111.954721 0.1424 BFGS: 57 16:11:27 -111.959206 0.1367 BFGS: 58 16:11:28 -111.963746 0.1310 BFGS: 59 16:11:29 -111.968332 0.1251 BFGS: 60 16:11:30 -111.972941 0.1194 BFGS: 61 16:11:32 -111.977531 0.1139 BFGS: 62 16:11:33 -111.982106 0.1087 BFGS: 63 16:11:34 -111.986684 0.1036 BFGS: 64 16:11:35 -111.991280 0.0988 BFGS: 65 16:11:36 -111.995919 0.0942 BFGS: 66 16:11:37 -112.000625 0.0899 BFGS: 67 16:11:38 -112.005419 0.0860 BFGS: 68 16:11:40 -112.010319 0.0860 BFGS: 69 16:11:41 -112.015339 0.0863 BFGS: 70 16:11:42 -112.020489 0.0867 BFGS: 71 16:11:43 -112.025773 0.0873 BFGS: 72 16:11:45 -112.031188 0.0878 BFGS: 73 16:11:46 -112.036721 0.0881 BFGS: 74 16:11:47 -112.042352 0.0879 BFGS: 75 16:11:48 -112.048046 0.0871 BFGS: 76 16:11:50 -112.053753 0.0854 BFGS: 77 16:11:51 -112.059441 0.0830 BFGS: 78 16:11:52 -112.065080 0.0792 BFGS: 79 16:11:53 -112.070535 0.0745 BFGS: 80 16:11:54 -112.075799 0.0701 BFGS: 81 16:11:55 -112.080880 0.0658 BFGS: 82 16:11:56 -112.085791 0.0616 BFGS: 83 16:11:58 -112.090545 0.0575 BFGS: 84 16:11:59 -112.095154 0.0536 BFGS: 85 16:12:01 -112.099632 0.0498 BFGS: 86 16:12:02 -112.103989 0.0461 BFGS: 87 16:12:03 -112.108236 0.0425 BFGS: 88 16:12:05 -112.112381 0.0390 BFGS: 89 16:12:06 -112.116428 0.0370 BFGS: 90 16:12:07 -112.120379 0.0376 BFGS: 91 16:12:08 -112.124231 0.0382 BFGS: 92 16:12:10 -112.127975 0.0387 BFGS: 93 16:12:11 -112.131588 0.0391 BFGS: 94 16:12:13 -112.134933 0.0388 BFGS: 95 16:12:14 -112.137958 0.0373 BFGS: 96 16:12:15 -112.140623 0.0349 BFGS: 97 16:12:17 -112.142883 0.0314 BFGS: 98 16:12:18 -112.144681 0.0267 BFGS: 99 16:12:19 -112.145940 0.0203 BFGS: 100 16:12:20 -112.146576 0.0110 BFGS: 101 16:12:22 -112.146649 0.0109 BFGS: 102 16:12:23 -112.146659 0.0091 BFGS: 103 16:12:25 -112.146678 0.0029 BFGS: 104 16:12:26 -112.146679 0.0019 BFGS: 105 16:12:28 -112.146679 0.0005 BFGS: 106 16:12:29 -112.146679 0.0001 BFGS: 107 16:12:30 -112.146679 0.0000 BFGS: 108 16:12:32 -112.146679 0.0000 BFGS: 109 16:12:33 -112.146679 0.0000 BFGS: 110 16:12:34 -112.146679 0.0000 Minimization converged after 110 steps. Maximum force component: 1.5420003204562826e-09 eV/Angstrom Maximum stress component: 2.741404021547281e-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 1.43085099e-01] [7.50000000e-01 7.50000000e-01 1.43085099e-01] [7.50000000e-01 2.50000000e-01 8.56914901e-01] [2.50000000e-01 7.50000000e-01 8.56914901e-01] [7.50000000e-01 7.50000000e-01 8.56914901e-01] [2.50000000e-01 2.50000000e-01 8.56914901e-01] [2.50000000e-01 7.50000000e-01 1.43085099e-01] [7.50000000e-01 2.50000000e-01 1.43085099e-01] [9.03851199e-17 1.35764372e-01 7.51869050e-01] [9.03851199e-17 8.64235628e-01 7.51869050e-01] [9.03851199e-17 1.35764372e-01 2.48130950e-01] [9.03851199e-17 8.64235628e-01 2.48130950e-01] [5.00000000e-01 6.35764372e-01 7.51869050e-01] [5.00000000e-01 3.64235628e-01 7.51869050e-01] [5.00000000e-01 6.35764372e-01 2.48130950e-01] [5.00000000e-01 3.64235628e-01 2.48130950e-01]] cellpar = Cell([[4.773642376645191, -1.5311555326022475e-37, 0.0], [1.326739173029773e-36, 5.301007441110329, 0.0], [0.0, 0.0, 5.080783581930601]]) forces = [[ 1.52983181e-30 1.11077934e-30 1.54200032e-09] [-4.70717481e-31 -4.18175753e-30 1.54200032e-09] [ 2.35358740e-30 -1.04543938e-30 -1.54200032e-09] [ 1.64751118e-30 -1.25452726e-29 -1.54200032e-09] [-4.70717481e-31 3.13631815e-30 -1.54200032e-09] [ 1.66957606e-30 1.56815907e-30 -1.54200032e-09] [-9.41434962e-31 3.01967185e-68 1.54200032e-09] [ 3.29502237e-30 2.61359846e-31 1.54200032e-09] [ 1.76519055e-31 1.17426618e-09 1.66229982e-10] [-2.93896010e-46 -1.17426618e-09 1.66229982e-10] [ 2.93896010e-46 1.17426618e-09 -1.66229982e-10] [-2.93896010e-46 -1.17426618e-09 -1.66229982e-10] [ 2.93896010e-46 1.17426618e-09 1.66229982e-10] [ 4.70717481e-31 -1.17426618e-09 1.66229982e-10] [ 2.93896010e-46 1.17426618e-09 -1.66229982e-10] [-2.93896010e-46 -1.17426618e-09 -1.66229982e-10]] stress = [ 2.74140402e-10 -1.15040424e-10 -1.14363951e-10 0.00000000e+00 0.00000000e+00 1.55869859e-32] energy per atom = -7.0091674434312585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1