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 16:15:06 -108.770489 8.2047 BFGS: 1 16:15:06 -111.106127 3.5095 BFGS: 2 16:15:06 -111.966010 1.0882 BFGS: 3 16:15:06 -112.205891 1.1966 BFGS: 4 16:15:06 -112.426625 1.3797 BFGS: 5 16:15:06 -112.679315 1.5540 BFGS: 6 16:15:06 -112.926198 1.6854 BFGS: 7 16:15:06 -113.139763 1.9190 BFGS: 8 16:15:06 -113.299549 2.1483 BFGS: 9 16:15:06 -113.381064 3.0377 BFGS: 10 16:15:06 -113.647996 1.4924 BFGS: 11 16:15:06 -113.783607 1.4126 BFGS: 12 16:15:06 -113.888028 1.3454 BFGS: 13 16:15:06 -113.976250 1.2818 BFGS: 14 16:15:06 -114.055806 1.2196 BFGS: 15 16:15:06 -114.128885 1.1595 BFGS: 16 16:15:06 -114.197524 1.1008 BFGS: 17 16:15:06 -114.261975 1.0450 BFGS: 18 16:15:06 -114.323196 0.9911 BFGS: 19 16:15:06 -114.380845 0.9412 BFGS: 20 16:15:06 -114.435558 0.8940 BFGS: 21 16:15:06 -114.486864 0.8517 BFGS: 22 16:15:06 -114.535272 0.8131 BFGS: 23 16:15:06 -114.580414 0.7803 BFGS: 24 16:15:06 -114.622722 0.7520 BFGS: 25 16:15:06 -114.662016 0.7299 BFGS: 26 16:15:06 -114.698677 0.7125 BFGS: 27 16:15:06 -114.732702 0.7011 BFGS: 28 16:15:06 -114.764439 0.6940 BFGS: 29 16:15:06 -114.794011 0.6919 BFGS: 30 16:15:06 -114.821739 0.6932 BFGS: 31 16:15:06 -114.847814 0.6980 BFGS: 32 16:15:06 -114.872525 0.7052 BFGS: 33 16:15:06 -114.896082 0.7147 BFGS: 34 16:15:06 -114.918733 0.7254 BFGS: 35 16:15:06 -114.940668 0.7373 BFGS: 36 16:15:06 -114.962080 0.7498 BFGS: 37 16:15:06 -114.983120 0.7629 BFGS: 38 16:15:06 -115.003924 0.7760 BFGS: 39 16:15:06 -115.024595 0.7892 BFGS: 40 16:15:06 -115.045221 0.8023 BFGS: 41 16:15:06 -115.065862 0.8151 BFGS: 42 16:15:06 -115.086568 0.8276 BFGS: 43 16:15:06 -115.107370 0.8397 BFGS: 44 16:15:06 -115.128291 0.8514 BFGS: 45 16:15:06 -115.149345 0.8626 BFGS: 46 16:15:06 -115.170537 0.8733 BFGS: 47 16:15:06 -115.191870 0.8834 BFGS: 48 16:15:06 -115.213340 0.8930 BFGS: 49 16:15:06 -115.234943 0.9020 BFGS: 50 16:15:06 -115.256672 0.9103 BFGS: 51 16:15:06 -115.278518 0.9181 BFGS: 52 16:15:06 -115.300472 0.9252 BFGS: 53 16:15:06 -115.322524 0.9317 BFGS: 54 16:15:06 -115.344666 0.9376 BFGS: 55 16:15:06 -115.366885 0.9429 BFGS: 56 16:15:06 -115.389174 0.9475 BFGS: 57 16:15:06 -115.411522 0.9515 BFGS: 58 16:15:06 -115.433920 0.9549 BFGS: 59 16:15:06 -115.456359 0.9577 BFGS: 60 16:15:06 -115.478830 0.9599 BFGS: 61 16:15:06 -115.501327 0.9615 BFGS: 62 16:15:06 -115.523841 0.9626 BFGS: 63 16:15:06 -115.546367 0.9632 BFGS: 64 16:15:06 -115.568954 0.9658 BFGS: 65 16:15:06 -115.591958 0.9739 BFGS: 66 16:15:06 -115.616679 0.9926 BFGS: 67 16:15:06 -115.646091 1.0340 BFGS: 68 16:15:06 -115.689772 1.1424 BFGS: 69 16:15:06 -115.817002 2.1283 BFGS: 70 16:15:06 -116.055478 2.3010 BFGS: 71 16:15:06 -116.154820 2.0523 BFGS: 72 16:15:06 -116.245543 1.7277 BFGS: 73 16:15:06 -116.349628 1.4399 BFGS: 74 16:15:06 -116.551628 2.3239 BFGS: 75 16:15:06 -116.697843 1.6883 BFGS: 76 16:15:06 -116.809851 0.7926 BFGS: 77 16:15:06 -116.866257 0.6891 BFGS: 78 16:15:06 -116.906514 0.6384 BFGS: 79 16:15:06 -116.936918 0.5879 BFGS: 80 16:15:06 -116.961728 0.5296 BFGS: 81 16:15:06 -116.981988 0.4862 BFGS: 82 16:15:06 -116.998682 0.5465 BFGS: 83 16:15:06 -117.015535 0.4942 BFGS: 84 16:15:06 -117.072123 1.0315 BFGS: 85 16:15:06 -117.189281 0.9419 BFGS: 86 16:15:06 -117.237793 0.3984 BFGS: 87 16:15:06 -117.279555 0.3887 BFGS: 88 16:15:06 -117.286802 0.4105 BFGS: 89 16:15:06 -117.293020 0.4453 BFGS: 90 16:15:06 -117.299724 0.5080 BFGS: 91 16:15:06 -117.309864 0.4939 BFGS: 92 16:15:06 -117.318267 0.3763 BFGS: 93 16:15:06 -117.324247 0.1731 BFGS: 94 16:15:06 -117.326938 0.1281 BFGS: 95 16:15:06 -117.328052 0.1220 BFGS: 96 16:15:06 -117.329064 0.1385 BFGS: 97 16:15:06 -117.330354 0.1380 BFGS: 98 16:15:06 -117.331721 0.1113 BFGS: 99 16:15:06 -117.332993 0.1155 BFGS: 100 16:15:06 -117.334079 0.1039 BFGS: 101 16:15:06 -117.334868 0.0709 BFGS: 102 16:15:06 -117.335245 0.0256 BFGS: 103 16:15:06 -117.335332 0.0098 BFGS: 104 16:15:06 -117.335339 0.0027 BFGS: 105 16:15:06 -117.335339 0.0006 BFGS: 106 16:15:06 -117.335339 0.0001 BFGS: 107 16:15:06 -117.335339 0.0000 BFGS: 108 16:15:06 -117.335339 0.0000 BFGS: 109 16:15:06 -117.335339 0.0000 BFGS: 110 16:15:06 -117.335339 0.0000 BFGS: 111 16:15:06 -117.335339 0.0000 BFGS: 112 16:15:06 -117.335339 0.0000 BFGS: 113 16:15:06 -117.335339 0.0000 BFGS: 114 16:15:06 -117.335339 0.0000 BFGS: 115 16:15:06 -117.335339 0.0000 BFGS: 116 16:15:06 -117.335339 0.0000 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.