element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 01:15:52 -108.770489 8.204665 BFGS: 1 01:15:52 -111.106127 3.509489 BFGS: 2 01:15:52 -111.966010 1.088154 BFGS: 3 01:15:52 -112.205891 1.196645 BFGS: 4 01:15:52 -112.426625 1.379668 BFGS: 5 01:15:52 -112.679315 1.554017 BFGS: 6 01:15:53 -112.926198 1.685377 BFGS: 7 01:15:53 -113.139763 1.918970 BFGS: 8 01:15:53 -113.299549 2.148262 BFGS: 9 01:15:53 -113.381064 3.037696 BFGS: 10 01:15:53 -113.647996 1.492449 BFGS: 11 01:15:53 -113.783607 1.412638 BFGS: 12 01:15:53 -113.888028 1.345399 BFGS: 13 01:15:53 -113.976250 1.281786 BFGS: 14 01:15:53 -114.055806 1.219589 BFGS: 15 01:15:53 -114.128885 1.159511 BFGS: 16 01:15:53 -114.197524 1.100770 BFGS: 17 01:15:53 -114.261975 1.044950 BFGS: 18 01:15:53 -114.323196 0.991104 BFGS: 19 01:15:53 -114.380845 0.941156 BFGS: 20 01:15:53 -114.435558 0.893970 BFGS: 21 01:15:54 -114.486864 0.851713 BFGS: 22 01:15:54 -114.535272 0.813113 BFGS: 23 01:15:54 -114.580414 0.780331 BFGS: 24 01:15:54 -114.622722 0.751978 BFGS: 25 01:15:54 -114.662016 0.729868 BFGS: 26 01:15:54 -114.698677 0.712494 BFGS: 27 01:15:54 -114.732702 0.701063 BFGS: 28 01:15:54 -114.764439 0.693995 BFGS: 29 01:15:54 -114.794011 0.691866 BFGS: 30 01:15:54 -114.821739 0.693175 BFGS: 31 01:15:54 -114.847814 0.698047 BFGS: 32 01:15:54 -114.872525 0.705235 BFGS: 33 01:15:54 -114.896082 0.714652 BFGS: 34 01:15:54 -114.918733 0.725392 BFGS: 35 01:15:54 -114.940668 0.737321 BFGS: 36 01:15:54 -114.962080 0.749850 BFGS: 37 01:15:54 -114.983120 0.762866 BFGS: 38 01:15:54 -115.003924 0.776014 BFGS: 39 01:15:55 -115.024595 0.789215 BFGS: 40 01:15:55 -115.045221 0.802262 BFGS: 41 01:15:55 -115.065862 0.815098 BFGS: 42 01:15:55 -115.086568 0.827602 BFGS: 43 01:15:55 -115.107370 0.839733 BFGS: 44 01:15:55 -115.128291 0.851416 BFGS: 45 01:15:55 -115.149345 0.862621 BFGS: 46 01:15:55 -115.170537 0.873301 BFGS: 47 01:15:55 -115.191870 0.883435 BFGS: 48 01:15:55 -115.213340 0.892994 BFGS: 49 01:15:55 -115.234943 0.901964 BFGS: 50 01:15:55 -115.256672 0.910329 BFGS: 51 01:15:55 -115.278518 0.918080 BFGS: 52 01:15:55 -115.300472 0.925211 BFGS: 53 01:15:55 -115.322524 0.931718 BFGS: 54 01:15:55 -115.344666 0.937600 BFGS: 55 01:15:55 -115.366885 0.942858 BFGS: 56 01:15:55 -115.389174 0.947495 BFGS: 57 01:15:55 -115.411522 0.951516 BFGS: 58 01:15:56 -115.433920 0.954925 BFGS: 59 01:15:56 -115.456359 0.957728 BFGS: 60 01:15:56 -115.478830 0.959933 BFGS: 61 01:15:56 -115.501327 0.961547 BFGS: 62 01:15:56 -115.523841 0.962577 BFGS: 63 01:15:56 -115.546367 0.963234 BFGS: 64 01:15:56 -115.568954 0.965770 BFGS: 65 01:15:56 -115.591958 0.973873 BFGS: 66 01:15:56 -115.616679 0.992579 BFGS: 67 01:15:56 -115.646091 1.033970 BFGS: 68 01:15:56 -115.689772 1.142444 BFGS: 69 01:15:56 -115.817002 2.128289 BFGS: 70 01:15:56 -116.055478 2.300992 BFGS: 71 01:15:56 -116.154820 2.052338 BFGS: 72 01:15:56 -116.245543 1.727743 BFGS: 73 01:15:57 -116.349628 1.439877 BFGS: 74 01:15:57 -116.551628 2.323886 BFGS: 75 01:15:57 -116.697843 1.688252 BFGS: 76 01:15:57 -116.809851 0.792620 BFGS: 77 01:15:57 -116.866257 0.689132 BFGS: 78 01:15:57 -116.906514 0.638377 BFGS: 79 01:15:57 -116.936918 0.587917 BFGS: 80 01:15:57 -116.961728 0.529590 BFGS: 81 01:15:57 -116.981988 0.486153 BFGS: 82 01:15:57 -116.998682 0.546467 BFGS: 83 01:15:57 -117.015535 0.494183 BFGS: 84 01:15:57 -117.072123 1.031517 BFGS: 85 01:15:57 -117.189281 0.941940 BFGS: 86 01:15:57 -117.237793 0.398421 BFGS: 87 01:15:57 -117.279555 0.388660 BFGS: 88 01:15:57 -117.286802 0.410458 BFGS: 89 01:15:57 -117.293020 0.445343 BFGS: 90 01:15:58 -117.299724 0.508023 BFGS: 91 01:15:58 -117.309864 0.493944 BFGS: 92 01:15:58 -117.318267 0.376287 BFGS: 93 01:15:58 -117.324247 0.173076 BFGS: 94 01:15:58 -117.326938 0.128127 BFGS: 95 01:15:58 -117.328052 0.121951 BFGS: 96 01:15:58 -117.329064 0.138456 BFGS: 97 01:15:58 -117.330354 0.137993 BFGS: 98 01:15:58 -117.331721 0.111288 BFGS: 99 01:15:58 -117.332993 0.115514 BFGS: 100 01:15:58 -117.334079 0.103855 BFGS: 101 01:15:58 -117.334868 0.070852 BFGS: 102 01:15:58 -117.335245 0.025553 BFGS: 103 01:15:58 -117.335332 0.009836 BFGS: 104 01:15:58 -117.335339 0.002715 BFGS: 105 01:15:58 -117.335339 0.000619 BFGS: 106 01:15:59 -117.335339 0.000117 BFGS: 107 01:15:59 -117.335339 0.000017 BFGS: 108 01:15:59 -117.335339 0.000015 BFGS: 109 01:15:59 -117.335339 0.000014 BFGS: 110 01:15:59 -117.335339 0.000010 BFGS: 111 01:15:59 -117.335339 0.000008 BFGS: 112 01:15:59 -117.335339 0.000004 BFGS: 113 01:15:59 -117.335339 0.000001 BFGS: 114 01:15:59 -117.335339 0.000000 BFGS: 115 01:15:59 -117.335339 0.000000 BFGS: 116 01:15:59 -117.335339 0.000000 Minimization converged after 116 steps. Maximum force component: 3.009380744600776e-09 eV/Angstrom Maximum stress component: 3.8868465054780427e-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 = [[7.69302505e-13 0.00000000e+00 1.66666667e-01] [1.00000000e+00 0.00000000e+00 8.33333333e-01] [5.00000000e-01 5.00000000e-01 1.66666667e-01] [5.00000000e-01 5.00000000e-01 8.33333333e-01] [5.00000000e-01 0.00000000e+00 3.33333333e-01] [5.00000000e-01 3.14265548e-34 6.66666667e-01] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [1.78701498e-12 5.00000000e-01 6.66666667e-01] [2.50000000e-01 0.00000000e+00 9.16666667e-01] [7.50000000e-01 9.42796643e-34 8.33333333e-02] [7.50000000e-01 5.00000000e-01 9.16666667e-01] [2.50000000e-01 5.00000000e-01 8.33333333e-02] [7.50000000e-01 0.00000000e+00 4.16666667e-01] [2.50000000e-01 0.00000000e+00 5.83333333e-01] [2.50000000e-01 5.00000000e-01 4.16666667e-01] [7.50000000e-01 5.00000000e-01 5.83333333e-01]] cellpar = Cell([[11.466248069314085, 4.173962801654149e-18, 0.2470897491535874], [1.1067742682000908e-18, 2.4513408606505287, 5.042872887049231e-18], [0.7167525323325458, 8.56648508199943e-18, 4.1849112123167345]]) forces = [[-5.41122064e-10 -3.32977986e-27 -1.58440527e-09] [ 5.41122064e-10 3.32988562e-27 1.58440527e-09] [-5.41122064e-10 -3.32989695e-27 -1.58440527e-09] [ 5.41122064e-10 3.32988562e-27 1.58440527e-09] [ 4.89148416e-10 2.41792814e-27 1.13515486e-09] [-4.89148416e-10 -2.41829072e-27 -1.13515486e-09] [ 4.89148416e-10 2.41860845e-27 1.13515486e-09] [-4.89148416e-10 -2.41829072e-27 -1.13515486e-09] [-2.04998962e-10 5.92885930e-27 3.00938074e-09] [ 2.04998962e-10 -5.92891973e-27 -3.00938074e-09] [-2.04998962e-10 5.92891973e-27 3.00938074e-09] [ 2.04998962e-10 -5.92885930e-27 -3.00938074e-09] [ 1.35704781e-10 1.31050702e-27 6.36018349e-10] [-1.35704781e-10 -1.31052213e-27 -6.36018349e-10] [ 1.35704781e-10 1.31052213e-27 6.36018349e-10] [-1.35704781e-10 -1.31052213e-27 -6.36018349e-10]] stress = [ 2.96099339e-12 -3.88684651e-10 1.00942243e-10 -8.61549847e-30 1.72883860e-11 -9.61355478e-30] energy per atom = -7.333458712557632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_4i, while relaxed is A_mC4_12_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.