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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:29:11 -69.165083 20.7334 BFGS: 1 16:29:11 -74.408746 10.2204 BFGS: 2 16:29:11 -76.310950 9.8515 BFGS: 3 16:29:11 -77.758603 9.3274 BFGS: 4 16:29:11 -78.952735 8.5098 BFGS: 5 16:29:11 -80.001286 7.4797 BFGS: 6 16:29:11 -80.953174 6.5027 BFGS: 7 16:29:11 -81.789819 5.8550 BFGS: 8 16:29:11 -82.440315 5.0623 BFGS: 9 16:29:11 -82.928133 4.3295 BFGS: 10 16:29:12 -83.351733 3.6789 BFGS: 11 16:29:12 -83.688297 3.0833 BFGS: 12 16:29:12 -83.930330 2.6771 BFGS: 13 16:29:12 -84.102538 2.6037 BFGS: 14 16:29:12 -84.244485 2.5389 BFGS: 15 16:29:12 -84.376501 2.4666 BFGS: 16 16:29:12 -84.506313 2.3895 BFGS: 17 16:29:12 -84.636397 2.3102 BFGS: 18 16:29:12 -84.767301 2.2300 BFGS: 19 16:29:12 -84.898875 2.1495 BFGS: 20 16:29:12 -85.030713 2.0691 BFGS: 21 16:29:12 -85.162325 1.9888 BFGS: 22 16:29:12 -85.293196 1.9088 BFGS: 23 16:29:12 -85.422824 1.8290 BFGS: 24 16:29:12 -85.550724 1.7495 BFGS: 25 16:29:12 -85.676439 1.6703 BFGS: 26 16:29:12 -85.799535 1.5913 BFGS: 27 16:29:12 -85.919604 1.5126 BFGS: 28 16:29:12 -86.036258 1.4341 BFGS: 29 16:29:12 -86.149127 1.3558 BFGS: 30 16:29:12 -86.257855 1.2777 BFGS: 31 16:29:12 -86.362101 1.2000 BFGS: 32 16:29:12 -86.461534 1.1381 BFGS: 33 16:29:12 -86.555836 1.0763 BFGS: 34 16:29:12 -86.644705 1.0146 BFGS: 35 16:29:12 -86.727853 0.9531 BFGS: 36 16:29:12 -86.805016 0.8915 BFGS: 37 16:29:12 -86.875957 0.8297 BFGS: 38 16:29:12 -86.940473 0.7674 BFGS: 39 16:29:12 -86.998410 0.7042 BFGS: 40 16:29:12 -87.049669 0.6397 BFGS: 41 16:29:12 -87.094223 0.5733 BFGS: 42 16:29:12 -87.132127 0.5044 BFGS: 43 16:29:12 -87.163542 0.4321 BFGS: 44 16:29:12 -87.188739 0.3555 BFGS: 45 16:29:12 -87.208117 0.2733 BFGS: 46 16:29:12 -87.222202 0.2264 BFGS: 47 16:29:12 -87.231650 0.2180 BFGS: 48 16:29:12 -87.236312 0.1790 BFGS: 49 16:29:12 -87.239662 0.1099 BFGS: 50 16:29:12 -87.241782 0.0595 BFGS: 51 16:29:12 -87.242312 0.0413 BFGS: 52 16:29:12 -87.242417 0.0411 BFGS: 53 16:29:12 -87.242503 0.0416 BFGS: 54 16:29:12 -87.242744 0.0408 BFGS: 55 16:29:12 -87.243216 0.0504 BFGS: 56 16:29:12 -87.244080 0.0933 BFGS: 57 16:29:12 -87.245188 0.1228 BFGS: 58 16:29:12 -87.246201 0.1160 BFGS: 59 16:29:12 -87.246949 0.0799 BFGS: 60 16:29:12 -87.247563 0.0348 BFGS: 61 16:29:12 -87.248006 0.0197 BFGS: 62 16:29:12 -87.248178 0.0114 BFGS: 63 16:29:12 -87.248205 0.0080 BFGS: 64 16:29:12 -87.248207 0.0081 BFGS: 65 16:29:12 -87.248207 0.0082 BFGS: 66 16:29:12 -87.248207 0.0086 BFGS: 67 16:29:12 -87.248208 0.0087 BFGS: 68 16:29:12 -87.248210 0.0091 BFGS: 69 16:29:12 -87.248213 0.0096 BFGS: 70 16:29:12 -87.248223 0.0112 BFGS: 71 16:29:12 -87.248246 0.0164 BFGS: 72 16:29:12 -87.248288 0.0202 BFGS: 73 16:29:12 -87.248340 0.0174 BFGS: 74 16:29:12 -87.248371 0.0080 BFGS: 75 16:29:12 -87.248378 0.0015 BFGS: 76 16:29:12 -87.248378 0.0001 BFGS: 77 16:29:12 -87.248378 0.0000 BFGS: 78 16:29:12 -87.248378 0.0000 BFGS: 79 16:29:12 -87.248378 0.0000 BFGS: 80 16:29:12 -87.248378 0.0000 Minimization converged after 80 steps. Maximum force component: 4.419445701758784e-09 eV/Angstrom Maximum stress component: 1.8163699317412157e-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 = [[0.25 0.25 0.16444429] [0.75 0.75 0.16444429] [0.75 0.25 0.83555571] [0.25 0.75 0.83555571] [0.75 0.75 0.83555571] [0.25 0.25 0.83555571] [0.25 0.75 0.16444429] [0.75 0.25 0.16444429] [1. 0.85304256 0.68048396] [1. 0.14695744 0.68048396] [1. 0.85304256 0.31951604] [1. 0.14695744 0.31951604] [0.5 0.35304256 0.68048396] [0.5 0.64695744 0.68048396] [0.5 0.35304256 0.31951604] [0.5 0.64695744 0.31951604]] cellpar = Cell([[5.187188760053835, -1.5287061476929003e-37, 0.0], [1.1588309571320708e-35, 6.022295675607762, 0.0], [0.0, 0.0, 4.850861797127742]]) forces = [[-5.11496303e-31 1.50742064e-68 -1.45267876e-09] [ 2.55748151e-31 -7.53710322e-69 -1.45267876e-09] [ 6.39370378e-31 -7.42305253e-32 1.45267876e-09] [-7.67244454e-31 1.11345788e-31 1.45267876e-09] [ 2.55748151e-31 -7.53710322e-69 1.45267876e-09] [-1.02299261e-30 3.01484129e-68 1.45267876e-09] [ 2.55748151e-31 1.48461051e-31 -1.45267876e-09] [-5.11496303e-31 -1.85576313e-31 -1.45267876e-09] [ 2.55748151e-31 3.39655377e-09 -4.41944570e-09] [-2.55748151e-31 -3.39655377e-09 -4.41944570e-09] [ 6.53576621e-45 3.39655377e-09 4.41944570e-09] [-6.53576621e-45 -3.39655377e-09 4.41944570e-09] [ 2.55748151e-31 3.39655377e-09 -4.41944570e-09] [-2.55748151e-31 -3.39655377e-09 -4.41944570e-09] [ 6.53576621e-45 3.39655377e-09 4.41944570e-09] [-6.53576621e-45 -3.39655377e-09 4.41944570e-09]] stress = [-7.95218876e-13 1.65750023e-10 1.81636993e-10 0.00000000e+00 0.00000000e+00 4.31434356e-46] energy per atom = -5.453023628960665 =============================================== ==== 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 16:29:16 -55.556452 31.6840 BFGS: 1 16:29:16 -72.936946 16.9106 BFGS: 2 16:29:16 -77.716986 10.3027 BFGS: 3 16:29:16 -78.994774 7.2256 BFGS: 4 16:29:16 -79.789353 4.3453 BFGS: 5 16:29:16 -80.048899 2.9985 BFGS: 6 16:29:16 -80.267683 1.7281 BFGS: 7 16:29:16 -80.485375 1.6447 BFGS: 8 16:29:16 -80.676040 1.5705 BFGS: 9 16:29:16 -80.845546 1.4935 BFGS: 10 16:29:16 -80.997789 1.4160 BFGS: 11 16:29:16 -81.135475 1.3390 BFGS: 12 16:29:16 -81.260582 1.2627 BFGS: 13 16:29:16 -81.374600 1.1871 BFGS: 14 16:29:16 -81.478679 1.1123 BFGS: 15 16:29:16 -81.573728 1.0382 BFGS: 16 16:29:16 -81.660478 0.9649 BFGS: 17 16:29:16 -81.739531 0.8921 BFGS: 18 16:29:16 -81.811390 0.8201 BFGS: 19 16:29:16 -81.876484 0.7486 BFGS: 20 16:29:16 -81.935186 0.6778 BFGS: 21 16:29:16 -81.987824 0.6075 BFGS: 22 16:29:16 -82.034693 0.5379 BFGS: 23 16:29:16 -82.076061 0.4688 BFGS: 24 16:29:16 -82.112179 0.4327 BFGS: 25 16:29:16 -82.143283 0.4183 BFGS: 26 16:29:16 -82.169604 0.4004 BFGS: 27 16:29:16 -82.191376 0.3776 BFGS: 28 16:29:16 -82.208855 0.3483 BFGS: 29 16:29:16 -82.222355 0.3101 BFGS: 30 16:29:17 -82.232378 0.2588 BFGS: 31 16:29:17 -82.239225 0.2013 BFGS: 32 16:29:17 -82.245013 0.1639 BFGS: 33 16:29:17 -82.252822 0.2032 BFGS: 34 16:29:17 -82.256971 0.2397 BFGS: 35 16:29:17 -82.259876 0.2569 BFGS: 36 16:29:17 -82.263607 0.2632 BFGS: 37 16:29:17 -82.272426 0.2595 BFGS: 38 16:29:17 -82.282519 0.2439 BFGS: 39 16:29:17 -82.291729 0.2252 BFGS: 40 16:29:17 -82.300308 0.2049 BFGS: 41 16:29:17 -82.308017 0.1836 BFGS: 42 16:29:17 -82.314591 0.1616 BFGS: 43 16:29:17 -82.319831 0.1391 BFGS: 44 16:29:17 -82.323628 0.1162 BFGS: 45 16:29:17 -82.325968 0.0932 BFGS: 46 16:29:17 -82.327001 0.1014 BFGS: 47 16:29:17 -82.327437 0.1076 BFGS: 48 16:29:17 -82.329904 0.1273 BFGS: 49 16:29:17 -82.333064 0.1405 BFGS: 50 16:29:17 -82.336994 0.1475 BFGS: 51 16:29:17 -82.341598 0.1487 BFGS: 52 16:29:17 -82.346721 0.1446 BFGS: 53 16:29:17 -82.352154 0.1352 BFGS: 54 16:29:17 -82.357635 0.1208 BFGS: 55 16:29:17 -82.362608 0.1021 BFGS: 56 16:29:17 -82.366520 0.0811 BFGS: 57 16:29:17 -82.369386 0.0581 BFGS: 58 16:29:17 -82.371193 0.0331 BFGS: 59 16:29:17 -82.371903 0.0056 BFGS: 60 16:29:17 -82.371925 0.0025 BFGS: 61 16:29:17 -82.371936 0.0006 BFGS: 62 16:29:17 -82.371937 0.0002 BFGS: 63 16:29:17 -82.371937 0.0001 BFGS: 64 16:29:17 -82.371937 0.0001 BFGS: 65 16:29:17 -82.371937 0.0000 BFGS: 66 16:29:17 -82.371937 0.0000 BFGS: 67 16:29:17 -82.371937 0.0000 BFGS: 68 16:29:17 -82.371937 0.0000 BFGS: 69 16:29:17 -82.371937 0.0000 BFGS: 70 16:29:17 -82.371937 0.0000 Minimization converged after 70 steps. Maximum force component: 1.8504781023470644e-09 eV/Angstrom Maximum stress component: 2.4171806241533716e-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 1.18638288e-01] [7.50000000e-01 7.50000000e-01 1.18638288e-01] [7.50000000e-01 2.50000000e-01 8.81361712e-01] [2.50000000e-01 7.50000000e-01 8.81361712e-01] [7.50000000e-01 7.50000000e-01 8.81361712e-01] [2.50000000e-01 2.50000000e-01 8.81361712e-01] [2.50000000e-01 7.50000000e-01 1.18638288e-01] [7.50000000e-01 2.50000000e-01 1.18638288e-01] [9.03851199e-17 1.32015778e-01 7.99879798e-01] [9.03851199e-17 8.67984222e-01 7.99879798e-01] [9.03851199e-17 1.32015778e-01 2.00120202e-01] [9.03851199e-17 8.67984222e-01 2.00120202e-01] [5.00000000e-01 6.32015778e-01 7.99879798e-01] [5.00000000e-01 3.67984222e-01 7.99879798e-01] [5.00000000e-01 6.32015778e-01 2.00120202e-01] [5.00000000e-01 3.67984222e-01 2.00120202e-01]] cellpar = Cell([[5.262437239803622, -6.643885125030418e-36, 0.0], [-1.4257613349453943e-36, 6.054568370390779, 0.0], [0.0, 0.0, 6.825211611752922]]) forces = [[ 1.03783275e-30 5.97026536e-31 5.26851673e-10] [ 1.62161367e-31 1.49256634e-31 5.26851673e-10] [ 3.24322735e-31 1.07278206e-31 -5.26851673e-10] [ 5.18916376e-31 -6.55137654e-67 -5.26851673e-10] [-1.39458776e-30 4.47769902e-31 -5.26851673e-10] [-1.55674913e-30 5.97026536e-31 -5.26851673e-10] [-1.55674913e-30 2.98513268e-31 5.26851673e-10] [-6.48645469e-31 -4.43105632e-31 5.26851673e-10] [ 4.08154093e-46 -1.73324721e-09 -1.85047810e-09] [-4.08154093e-46 1.73324721e-09 -1.85047810e-09] [-2.59458188e-31 -1.73324721e-09 1.85047810e-09] [ 2.59458188e-31 1.73324721e-09 1.85047810e-09] [ 1.62161367e-32 -1.73324721e-09 -1.85047810e-09] [-4.08154093e-46 1.73324721e-09 -1.85047810e-09] [-3.89187282e-31 -1.73324721e-09 1.85047810e-09] [ 9.72968204e-32 1.73324721e-09 1.85047810e-09]] stress = [-2.41718062e-10 -5.02259221e-11 -1.08675022e-10 0.00000000e+00 0.00000000e+00 1.54742758e-33] energy per atom = -5.148246040311313 =============================================== 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