element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', '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: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:58:32 -64.025049 28.1582 BFGS: 1 16:58:32 -75.778585 17.7644 BFGS: 2 16:58:32 -78.460662 15.3949 BFGS: 3 16:58:32 -80.548950 13.6768 BFGS: 4 16:58:32 -82.125655 11.4772 BFGS: 5 16:58:32 -83.389116 9.6214 BFGS: 6 16:58:32 -84.493568 8.8303 BFGS: 7 16:58:32 -85.449649 7.8250 BFGS: 8 16:58:32 -86.201562 6.8521 BFGS: 9 16:58:32 -86.794720 5.8734 BFGS: 10 16:58:32 -87.268887 4.9172 BFGS: 11 16:58:32 -87.652264 3.9737 BFGS: 12 16:58:32 -87.965477 3.2146 BFGS: 13 16:58:32 -88.221665 2.1218 BFGS: 14 16:58:32 -88.427287 1.7435 BFGS: 15 16:58:32 -88.626324 1.3723 BFGS: 16 16:58:32 -88.807224 1.2214 BFGS: 17 16:58:32 -88.970807 1.2731 BFGS: 18 16:58:32 -89.123172 1.2611 BFGS: 19 16:58:32 -89.264955 1.2144 BFGS: 20 16:58:32 -89.393570 1.1568 BFGS: 21 16:58:32 -89.509703 1.0890 BFGS: 22 16:58:32 -89.613923 1.0144 BFGS: 23 16:58:32 -89.706608 0.9366 BFGS: 24 16:58:32 -89.788167 0.8586 BFGS: 25 16:58:32 -89.859112 0.7822 BFGS: 26 16:58:32 -89.920057 0.7087 BFGS: 27 16:58:32 -89.971713 0.6387 BFGS: 28 16:58:32 -90.014881 0.5723 BFGS: 29 16:58:32 -90.050450 0.5093 BFGS: 30 16:58:32 -90.079410 0.4487 BFGS: 31 16:58:32 -90.102886 0.3892 BFGS: 32 16:58:32 -90.122182 0.4059 BFGS: 33 16:58:32 -90.138851 0.4336 BFGS: 34 16:58:32 -90.154747 0.4459 BFGS: 35 16:58:32 -90.172026 0.4335 BFGS: 36 16:58:32 -90.193294 0.3770 BFGS: 37 16:58:32 -90.217658 0.2467 BFGS: 38 16:58:32 -90.234612 0.2964 BFGS: 39 16:58:32 -90.244797 0.2821 BFGS: 40 16:58:32 -90.249186 0.2296 BFGS: 41 16:58:32 -90.253783 0.1689 BFGS: 42 16:58:32 -90.240084 1.2355 BFGS: 43 16:58:32 -90.258646 0.1136 BFGS: 44 16:58:32 -90.259961 0.0983 BFGS: 45 16:58:32 -90.262004 0.0913 BFGS: 46 16:58:32 -90.262685 0.0912 BFGS: 47 16:58:32 -90.264243 0.0717 BFGS: 48 16:58:32 -90.264763 0.0566 BFGS: 49 16:58:32 -90.265170 0.0484 BFGS: 50 16:58:32 -90.265612 0.0496 BFGS: 51 16:58:32 -90.266373 0.0551 BFGS: 52 16:58:32 -90.267355 0.0797 BFGS: 53 16:58:32 -90.268558 0.1052 BFGS: 54 16:58:32 -90.269865 0.1054 BFGS: 55 16:58:32 -90.271104 0.0801 BFGS: 56 16:58:32 -90.271881 0.0540 BFGS: 57 16:58:32 -90.272159 0.0482 BFGS: 58 16:58:32 -90.272236 0.0402 BFGS: 59 16:58:32 -90.272273 0.0337 BFGS: 60 16:58:32 -90.272307 0.0294 BFGS: 61 16:58:32 -90.272343 0.0293 BFGS: 62 16:58:32 -90.272388 0.0362 BFGS: 63 16:58:32 -90.272453 0.0407 BFGS: 64 16:58:32 -90.272534 0.0342 BFGS: 65 16:58:32 -90.272600 0.0164 BFGS: 66 16:58:32 -90.272626 0.0075 BFGS: 67 16:58:32 -90.272632 0.0044 BFGS: 68 16:58:32 -90.272633 0.0038 BFGS: 69 16:58:32 -90.272633 0.0037 BFGS: 70 16:58:32 -90.272634 0.0038 BFGS: 71 16:58:32 -90.272635 0.0038 BFGS: 72 16:58:32 -90.272637 0.0041 BFGS: 73 16:58:32 -90.272642 0.0051 BFGS: 74 16:58:32 -90.272650 0.0062 BFGS: 75 16:58:32 -90.272659 0.0056 BFGS: 76 16:58:32 -90.272664 0.0026 BFGS: 77 16:58:32 -90.272664 0.0005 BFGS: 78 16:58:32 -90.272665 0.0002 BFGS: 79 16:58:32 -90.272665 0.0001 BFGS: 80 16:58:32 -90.272665 0.0000 BFGS: 81 16:58:32 -90.272665 0.0000 BFGS: 82 16:58:32 -90.272665 0.0000 BFGS: 83 16:58:32 -90.272665 0.0000 BFGS: 84 16:58:32 -90.272665 0.0000 BFGS: 85 16:58:32 -90.272665 0.0000 Minimization converged after 85 steps. Maximum force component: 2.2082161932335254e-09 eV/Angstrom Maximum stress component: 5.0135579324976685e-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 = [[0.80449043 0.25 0.08474385] [0.69550957 0.75 0.58474385] [0.19550957 0.75 0.91525615] [0.30449043 0.25 0.41525615] [0.1917366 0.25 0.6938833 ] [0.3082634 0.75 0.1938833 ] [0.8082634 0.75 0.3061167 ] [0.6917366 0.25 0.8061167 ] [0.52307046 0.25 0.91014115] [0.97692954 0.75 0.41014115] [0.47692954 0.75 0.08985885] [0.02307046 0.25 0.58985885] [0.46269004 0.25 0.55894923] [0.03730996 0.75 0.05894923] [0.53730996 0.75 0.44105077] [0.96269004 0.25 0.94105077]] cellpar = Cell([[9.793221672405483, 3.660527154748302e-36, 0.0], [-7.682714516178452e-36, 2.772915872114533, 0.0], [0.0, 0.0, 4.453022351827836]]) forces = [[ 5.94096256e-10 -1.02536481e-31 -1.66126490e-09] [-5.94096256e-10 -2.22062315e-46 -1.66126490e-09] [-5.94096256e-10 6.83576539e-32 1.66126490e-09] [ 5.94096256e-10 2.22062315e-46 1.66126490e-09] [ 6.17759094e-10 -2.05072962e-31 -6.09823173e-10] [-6.17759094e-10 -2.73430616e-31 -6.09823173e-10] [-6.17759094e-10 1.70894135e-31 6.09823173e-10] [ 6.17759094e-10 2.73430616e-31 6.09823173e-10] [-1.84875054e-09 1.36715308e-31 2.20821619e-09] [ 1.84875054e-09 2.73430616e-31 2.20821619e-09] [ 1.84875054e-09 -1.36715308e-31 -2.20821619e-09] [-1.84875054e-09 2.73430616e-31 -2.20821619e-09] [-3.22186611e-10 2.73430616e-31 -1.34848577e-09] [ 3.22186611e-10 -1.36715308e-31 -1.34848577e-09] [ 3.22186611e-10 -1.36715308e-31 1.34848577e-09] [-3.22186611e-10 1.36715308e-31 1.34848577e-09]] stress = [ 3.99361914e-11 3.61046467e-11 -5.01355793e-11 0.00000000e+00 0.00000000e+00 -3.63118326e-33] energy per atom = -5.642041534721294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0