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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== 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 15:22:55 -63.755350 27.466734 BFGS: 1 15:22:55 -75.967767 18.660159 BFGS: 2 15:22:55 -79.161893 15.825483 BFGS: 3 15:22:55 -81.942886 13.630710 BFGS: 4 15:22:55 -83.327831 11.672518 BFGS: 5 15:22:55 -84.303027 10.047982 BFGS: 6 15:22:55 -85.095924 8.541479 BFGS: 7 15:22:55 -85.807595 7.058506 BFGS: 8 15:22:55 -86.440124 5.644165 BFGS: 9 15:22:55 -86.991657 4.285371 BFGS: 10 15:22:55 -87.435511 3.047757 BFGS: 11 15:22:55 -87.762817 2.466489 BFGS: 12 15:22:55 -88.030268 2.030478 BFGS: 13 15:22:55 -88.262612 1.747065 BFGS: 14 15:22:55 -88.465122 1.543522 BFGS: 15 15:22:55 -88.647036 1.383586 BFGS: 16 15:22:55 -88.814485 1.246440 BFGS: 17 15:22:55 -88.970409 1.124810 BFGS: 18 15:22:55 -89.116196 1.024584 BFGS: 19 15:22:55 -89.252444 0.967193 BFGS: 20 15:22:55 -89.379323 0.910896 BFGS: 21 15:22:55 -89.496782 0.911237 BFGS: 22 15:22:55 -89.604666 0.934814 BFGS: 23 15:22:55 -89.702787 0.939151 BFGS: 24 15:22:55 -89.790961 0.925372 BFGS: 25 15:22:55 -89.869044 0.894157 BFGS: 26 15:22:55 -89.936975 0.844365 BFGS: 27 15:22:55 -89.994820 0.773211 BFGS: 28 15:22:55 -90.042991 0.681416 BFGS: 29 15:22:55 -90.081556 0.569717 BFGS: 30 15:22:55 -90.110158 0.442561 BFGS: 31 15:22:55 -90.130567 0.338155 BFGS: 32 15:22:55 -90.144921 0.290696 BFGS: 33 15:22:55 -90.156082 0.245034 BFGS: 34 15:22:55 -90.165121 0.234107 BFGS: 35 15:22:55 -90.175728 0.285531 BFGS: 36 15:22:55 -90.182640 0.288081 BFGS: 37 15:22:55 -90.189975 0.221499 BFGS: 38 15:22:55 -90.200519 0.246821 BFGS: 39 15:22:55 -90.214097 0.252021 BFGS: 40 15:22:55 -90.227708 0.243301 BFGS: 41 15:22:55 -90.239116 0.240530 BFGS: 42 15:22:55 -90.247391 0.280776 BFGS: 43 15:22:55 -90.254872 0.179321 BFGS: 44 15:22:55 -90.257926 0.229481 BFGS: 45 15:22:55 -90.258981 0.106857 BFGS: 46 15:22:55 -90.259795 0.068909 BFGS: 47 15:22:55 -90.260462 0.048839 BFGS: 48 15:22:55 -90.260542 0.046834 BFGS: 49 15:22:55 -90.260945 0.062110 BFGS: 50 15:22:55 -90.261375 0.070971 BFGS: 51 15:22:55 -90.262162 0.066689 BFGS: 52 15:22:55 -90.262781 0.068291 BFGS: 53 15:22:55 -90.263144 0.069792 BFGS: 54 15:22:55 -90.263337 0.062080 BFGS: 55 15:22:55 -90.263525 0.051673 BFGS: 56 15:22:55 -90.263725 0.039884 BFGS: 57 15:22:55 -90.263881 0.031899 BFGS: 58 15:22:55 -90.263969 0.032020 BFGS: 59 15:22:55 -90.264017 0.034054 BFGS: 60 15:22:55 -90.264054 0.033831 BFGS: 61 15:22:55 -90.264090 0.030780 BFGS: 62 15:22:55 -90.264137 0.029589 BFGS: 63 15:22:55 -90.264205 0.033123 BFGS: 64 15:22:55 -90.264288 0.030125 BFGS: 65 15:22:55 -90.264355 0.019273 BFGS: 66 15:22:55 -90.264386 0.018404 BFGS: 67 15:22:55 -90.264398 0.014301 BFGS: 68 15:22:55 -90.264406 0.008806 BFGS: 69 15:22:55 -90.264411 0.004096 BFGS: 70 15:22:55 -90.264413 0.004309 BFGS: 71 15:22:55 -90.264413 0.004296 BFGS: 72 15:22:55 -90.264414 0.004230 BFGS: 73 15:22:55 -90.264415 0.004094 BFGS: 74 15:22:55 -90.264418 0.003819 BFGS: 75 15:22:55 -90.264423 0.004955 BFGS: 76 15:22:55 -90.264432 0.006048 BFGS: 77 15:22:55 -90.264441 0.004777 BFGS: 78 15:22:55 -90.264445 0.001907 BFGS: 79 15:22:55 -90.264446 0.000566 BFGS: 80 15:22:55 -90.264446 0.000192 BFGS: 81 15:22:55 -90.264446 0.000061 BFGS: 82 15:22:55 -90.264446 0.000009 BFGS: 83 15:22:55 -90.264446 0.000001 BFGS: 84 15:22:55 -90.264446 0.000000 BFGS: 85 15:22:55 -90.264446 0.000000 BFGS: 86 15:22:55 -90.264446 0.000000 BFGS: 87 15:22:55 -90.264446 0.000000 BFGS: 88 15:22:55 -90.264446 0.000000 Minimization converged after 88 steps. Maximum force component: 3.0073878603319466e-09 eV/Angstrom Maximum stress component: 1.1366461731708201e-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 = [[5.59849622e-02 8.67469578e-35 1.27514748e-01] [9.44015038e-01 0.00000000e+00 8.72485252e-01] [5.55984962e-01 5.00000000e-01 1.27514748e-01] [4.44015038e-01 5.00000000e-01 8.72485252e-01] [5.56915039e-01 0.00000000e+00 3.48601258e-01] [4.43084961e-01 0.00000000e+00 6.51398742e-01] [5.69150395e-02 5.00000000e-01 3.48601258e-01] [9.43084961e-01 5.00000000e-01 6.51398742e-01] [2.13568353e-01 2.08192699e-34 9.48320450e-01] [7.86431647e-01 0.00000000e+00 5.16795503e-02] [7.13568353e-01 5.00000000e-01 9.48320450e-01] [2.86431647e-01 5.00000000e-01 5.16795503e-02] [7.26315903e-01 6.93975663e-35 4.15988697e-01] [2.73684097e-01 0.00000000e+00 5.84011303e-01] [2.26315903e-01 5.00000000e-01 4.15988697e-01] [7.73684097e-01 5.00000000e-01 5.84011303e-01]] cellpar = Cell([[9.832144790342765, -6.922095571055044e-19, -0.10874384437382302], [-1.8435247945059793e-19, 2.7752125158601655, 9.313572233771152e-19], [0.4941879680270106, 1.5557831770773038e-18, 4.424833834524292]]) forces = [[ 2.15197959e-09 9.36758525e-28 3.00738786e-09] [-2.15197959e-09 -9.36826939e-28 -3.00738786e-09] [ 2.15197959e-09 9.36775629e-28 3.00738786e-09] [-2.15197959e-09 -9.36895354e-28 -3.00738786e-09] [-1.34064762e-09 -5.15949161e-28 -1.68502070e-09] [ 1.34064762e-09 5.16034679e-28 1.68502070e-09] [-1.34064762e-09 -5.15897851e-28 -1.68502070e-09] [ 1.34064762e-09 5.16026398e-28 1.68502070e-09] [-2.36581269e-09 3.40388720e-28 5.10339857e-10] [ 2.36581269e-09 -3.40388720e-28 -5.10339857e-10] [-2.36581269e-09 3.40525549e-28 5.10339857e-10] [ 2.36581269e-09 -3.40525549e-28 -5.10339857e-10] [-7.59351155e-10 3.45217317e-28 8.21041917e-10] [ 7.59351155e-10 -3.45217317e-28 -8.21041917e-10] [-7.59351155e-10 3.45217317e-28 8.21041917e-10] [ 7.59351155e-10 -3.45217317e-28 -8.21041917e-10]] stress = [ 1.13664617e-10 1.30957591e-11 -1.05536757e-10 -6.60466271e-30 -9.94580868e-11 7.47976074e-30] energy per atom = -5.641527877611066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0