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 16:38:30 -69.165083 20.733403 BFGS: 1 16:38:30 -74.408746 10.220438 BFGS: 2 16:38:30 -76.310950 9.851488 BFGS: 3 16:38:31 -77.758603 9.327389 BFGS: 4 16:38:31 -78.952735 8.509816 BFGS: 5 16:38:31 -80.001286 7.479711 BFGS: 6 16:38:31 -80.953174 6.502730 BFGS: 7 16:38:31 -81.789819 5.855037 BFGS: 8 16:38:31 -82.440315 5.062264 BFGS: 9 16:38:31 -82.928133 4.329476 BFGS: 10 16:38:31 -83.351733 3.678897 BFGS: 11 16:38:31 -83.688297 3.083347 BFGS: 12 16:38:31 -83.930330 2.677112 BFGS: 13 16:38:31 -84.102538 2.603676 BFGS: 14 16:38:31 -84.244485 2.538929 BFGS: 15 16:38:31 -84.376501 2.466625 BFGS: 16 16:38:31 -84.506313 2.389462 BFGS: 17 16:38:31 -84.636397 2.310153 BFGS: 18 16:38:31 -84.767301 2.229983 BFGS: 19 16:38:31 -84.898875 2.149539 BFGS: 20 16:38:31 -85.030713 2.069108 BFGS: 21 16:38:31 -85.162325 1.988834 BFGS: 22 16:38:31 -85.293196 1.908794 BFGS: 23 16:38:31 -85.422824 1.829019 BFGS: 24 16:38:31 -85.550724 1.749521 BFGS: 25 16:38:31 -85.676439 1.670295 BFGS: 26 16:38:32 -85.799535 1.591329 BFGS: 27 16:38:32 -85.919604 1.512606 BFGS: 28 16:38:32 -86.036258 1.434109 BFGS: 29 16:38:32 -86.149127 1.355821 BFGS: 30 16:38:32 -86.257855 1.277725 BFGS: 31 16:38:32 -86.362101 1.200035 BFGS: 32 16:38:32 -86.461534 1.138116 BFGS: 33 16:38:32 -86.555836 1.076295 BFGS: 34 16:38:32 -86.644705 1.014625 BFGS: 35 16:38:32 -86.727853 0.953065 BFGS: 36 16:38:32 -86.805016 0.891491 BFGS: 37 16:38:33 -86.875957 0.829697 BFGS: 38 16:38:33 -86.940473 0.767396 BFGS: 39 16:38:33 -86.998410 0.704222 BFGS: 40 16:38:33 -87.049669 0.639719 BFGS: 41 16:38:33 -87.094223 0.573338 BFGS: 42 16:38:33 -87.132127 0.504414 BFGS: 43 16:38:33 -87.163542 0.432147 BFGS: 44 16:38:33 -87.188739 0.355549 BFGS: 45 16:38:33 -87.208117 0.273337 BFGS: 46 16:38:33 -87.222202 0.226445 BFGS: 47 16:38:33 -87.231650 0.217958 BFGS: 48 16:38:33 -87.236312 0.178961 BFGS: 49 16:38:33 -87.239662 0.109852 BFGS: 50 16:38:33 -87.241782 0.059472 BFGS: 51 16:38:34 -87.242312 0.041269 BFGS: 52 16:38:34 -87.242417 0.041075 BFGS: 53 16:38:34 -87.242503 0.041604 BFGS: 54 16:38:34 -87.242744 0.040787 BFGS: 55 16:38:34 -87.243216 0.050384 BFGS: 56 16:38:34 -87.244080 0.093289 BFGS: 57 16:38:34 -87.245188 0.122793 BFGS: 58 16:38:34 -87.246201 0.116008 BFGS: 59 16:38:34 -87.246949 0.079923 BFGS: 60 16:38:34 -87.247563 0.034834 BFGS: 61 16:38:34 -87.248006 0.019746 BFGS: 62 16:38:34 -87.248178 0.011390 BFGS: 63 16:38:34 -87.248205 0.008001 BFGS: 64 16:38:34 -87.248207 0.008085 BFGS: 65 16:38:34 -87.248207 0.008227 BFGS: 66 16:38:34 -87.248207 0.008583 BFGS: 67 16:38:34 -87.248208 0.008713 BFGS: 68 16:38:34 -87.248210 0.009137 BFGS: 69 16:38:34 -87.248213 0.009589 BFGS: 70 16:38:34 -87.248223 0.011230 BFGS: 71 16:38:34 -87.248246 0.016383 BFGS: 72 16:38:34 -87.248288 0.020204 BFGS: 73 16:38:34 -87.248340 0.017370 BFGS: 74 16:38:34 -87.248371 0.008006 BFGS: 75 16:38:34 -87.248378 0.001465 BFGS: 76 16:38:34 -87.248378 0.000063 BFGS: 77 16:38:34 -87.248378 0.000014 BFGS: 78 16:38:34 -87.248378 0.000001 BFGS: 79 16:38:34 -87.248378 0.000000 BFGS: 80 16:38:34 -87.248378 0.000000 Minimization converged after 80 steps. Maximum force component: 4.4194333088942725e-09 eV/Angstrom Maximum stress component: 1.8163618432737583e-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([[5.187188760053839, -1.171109798166379e-35, 0.0], [3.895699779895132e-37, 6.022295675607755, 0.0], [0.0, 0.0, 4.850861797127741]]) forces = [[-2.04598521e-30 -5.93844202e-31 -1.45265655e-09] [-4.09197042e-30 4.45383152e-31 -1.45265655e-09] [-4.34771857e-30 7.42305253e-31 1.45265655e-09] [-2.55748151e-30 2.96922101e-31 1.45265655e-09] [-1.79023706e-30 1.48461051e-31 1.45265655e-09] [-4.09197042e-30 -5.93844202e-31 1.45265655e-09] [-2.04598521e-30 -5.93844202e-31 -1.45265655e-09] [ 2.30173336e-30 1.48461051e-31 -1.45265655e-09] [-2.55748151e-31 3.39651894e-09 -4.41943331e-09] [ 2.55748151e-31 -3.39651894e-09 -4.41943331e-09] [ 2.19713857e-46 3.39651894e-09 4.41943331e-09] [-2.19713857e-46 -3.39651894e-09 4.41943331e-09] [ 2.19713857e-46 3.39651894e-09 -4.41943331e-09] [ 1.27874076e-31 -3.39651894e-09 -4.41943331e-09] [-1.27874076e-31 3.39651894e-09 4.41943331e-09] [-2.19713857e-46 -3.39651894e-09 4.41943331e-09]] stress = [-7.94037659e-13 1.65748480e-10 1.81636184e-10 0.00000000e+00 0.00000000e+00 1.45035328e-47] energy per atom = -5.453023628960668 =============================================== ==== 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 16:38:41 -55.556452 31.684002 BFGS: 1 16:38:41 -72.936946 16.910565 BFGS: 2 16:38:42 -77.716986 10.302682 BFGS: 3 16:38:42 -78.994774 7.225566 BFGS: 4 16:38:42 -79.789353 4.345263 BFGS: 5 16:38:42 -80.048899 2.998487 BFGS: 6 16:38:42 -80.267683 1.728148 BFGS: 7 16:38:43 -80.485375 1.644673 BFGS: 8 16:38:43 -80.676040 1.570539 BFGS: 9 16:38:43 -80.845546 1.493486 BFGS: 10 16:38:43 -80.997789 1.416004 BFGS: 11 16:38:43 -81.135475 1.338971 BFGS: 12 16:38:43 -81.260582 1.262655 BFGS: 13 16:38:43 -81.374600 1.187110 BFGS: 14 16:38:43 -81.478679 1.112318 BFGS: 15 16:38:43 -81.573728 1.038248 BFGS: 16 16:38:43 -81.660478 0.964867 BFGS: 17 16:38:43 -81.739531 0.892150 BFGS: 18 16:38:43 -81.811390 0.820076 BFGS: 19 16:38:43 -81.876484 0.748628 BFGS: 20 16:38:44 -81.935186 0.677790 BFGS: 21 16:38:44 -81.987824 0.607547 BFGS: 22 16:38:44 -82.034693 0.537881 BFGS: 23 16:38:44 -82.076061 0.468769 BFGS: 24 16:38:44 -82.112179 0.432666 BFGS: 25 16:38:44 -82.143283 0.418348 BFGS: 26 16:38:44 -82.169604 0.400402 BFGS: 27 16:38:44 -82.191376 0.377592 BFGS: 28 16:38:44 -82.208855 0.348290 BFGS: 29 16:38:45 -82.222355 0.310067 BFGS: 30 16:38:45 -82.232378 0.258830 BFGS: 31 16:38:45 -82.239225 0.201326 BFGS: 32 16:38:45 -82.245013 0.163865 BFGS: 33 16:38:45 -82.252822 0.203201 BFGS: 34 16:38:45 -82.256971 0.239729 BFGS: 35 16:38:45 -82.259876 0.256947 BFGS: 36 16:38:45 -82.263607 0.263155 BFGS: 37 16:38:45 -82.272426 0.259453 BFGS: 38 16:38:46 -82.282519 0.243867 BFGS: 39 16:38:46 -82.291729 0.225205 BFGS: 40 16:38:46 -82.300308 0.204932 BFGS: 41 16:38:46 -82.308017 0.183609 BFGS: 42 16:38:47 -82.314591 0.161570 BFGS: 43 16:38:47 -82.319831 0.139053 BFGS: 44 16:38:47 -82.323628 0.116227 BFGS: 45 16:38:47 -82.325968 0.093232 BFGS: 46 16:38:47 -82.327001 0.101401 BFGS: 47 16:38:47 -82.327437 0.107628 BFGS: 48 16:38:47 -82.329904 0.127290 BFGS: 49 16:38:47 -82.333064 0.140499 BFGS: 50 16:38:48 -82.336994 0.147462 BFGS: 51 16:38:48 -82.341598 0.148688 BFGS: 52 16:38:48 -82.346721 0.144551 BFGS: 53 16:38:48 -82.352154 0.135243 BFGS: 54 16:38:48 -82.357635 0.120806 BFGS: 55 16:38:48 -82.362608 0.102084 BFGS: 56 16:38:48 -82.366520 0.081074 BFGS: 57 16:38:48 -82.369386 0.058062 BFGS: 58 16:38:48 -82.371193 0.033093 BFGS: 59 16:38:48 -82.371903 0.005612 BFGS: 60 16:38:48 -82.371925 0.002524 BFGS: 61 16:38:48 -82.371936 0.000553 BFGS: 62 16:38:48 -82.371937 0.000235 BFGS: 63 16:38:48 -82.371937 0.000105 BFGS: 64 16:38:49 -82.371937 0.000051 BFGS: 65 16:38:49 -82.371937 0.000009 BFGS: 66 16:38:49 -82.371937 0.000002 BFGS: 67 16:38:49 -82.371937 0.000001 BFGS: 68 16:38:49 -82.371937 0.000000 BFGS: 69 16:38:49 -82.371937 0.000000 BFGS: 70 16:38:49 -82.371937 0.000000 Minimization converged after 70 steps. Maximum force component: 1.8504766122195988e-09 eV/Angstrom Maximum stress component: 2.4171792296821645e-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([[5.26243723980362, -2.9443042653229272e-36, 0.0], [-1.3763747988365298e-35, 6.054568370390779, 0.0], [0.0, 0.0, 6.825211611752995]]) forces = [[-1.42702003e-30 -2.23884951e-31 5.26894528e-10] [ 0.00000000e+00 0.00000000e+00 5.26894528e-10] [ 3.89187282e-31 -2.23884951e-31 -5.26894528e-10] [ 0.00000000e+00 0.00000000e+00 -5.26894528e-10] [ 2.59458188e-31 -1.45165408e-67 -5.26894528e-10] [-5.18916376e-31 8.20911487e-31 -5.26894528e-10] [ 3.89187282e-31 1.49256634e-31 5.26894528e-10] [-1.29729094e-31 5.22398219e-31 5.26894528e-10] [ 2.59458188e-31 -1.73324814e-09 -1.85047661e-09] [-2.59458188e-31 1.73324814e-09 -1.85047661e-09] [-1.29729094e-31 -1.73324814e-09 1.85047661e-09] [-3.94016370e-45 1.73324814e-09 1.85047661e-09] [-3.89187282e-31 -1.73324814e-09 -1.85047661e-09] [ 4.21619555e-31 1.73324814e-09 -1.85047661e-09] [-1.29729094e-31 -1.73324814e-09 1.85047661e-09] [-3.94016370e-45 1.73324814e-09 1.85047661e-09]] stress = [-2.41717923e-10 -5.02256934e-11 -1.08676190e-10 0.00000000e+00 0.00000000e+00 1.54742758e-33] energy per atom = -5.1482460403113155 =============================================== 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