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 09:37:09 -63.755350 27.466734 BFGS: 1 09:37:10 -75.967767 18.660159 BFGS: 2 09:37:10 -79.161893 15.825483 BFGS: 3 09:37:10 -81.942886 13.630710 BFGS: 4 09:37:10 -83.327831 11.672518 BFGS: 5 09:37:10 -84.303027 10.047982 BFGS: 6 09:37:10 -85.095924 8.541479 BFGS: 7 09:37:10 -85.807595 7.058506 BFGS: 8 09:37:10 -86.440124 5.644165 BFGS: 9 09:37:10 -86.991657 4.285371 BFGS: 10 09:37:10 -87.435511 3.047757 BFGS: 11 09:37:10 -87.762817 2.466489 BFGS: 12 09:37:10 -88.030268 2.030478 BFGS: 13 09:37:10 -88.262612 1.747065 BFGS: 14 09:37:10 -88.465122 1.543522 BFGS: 15 09:37:10 -88.647036 1.383586 BFGS: 16 09:37:10 -88.814485 1.246440 BFGS: 17 09:37:10 -88.970409 1.124810 BFGS: 18 09:37:10 -89.116196 1.024584 BFGS: 19 09:37:10 -89.252444 0.967193 BFGS: 20 09:37:10 -89.379323 0.910896 BFGS: 21 09:37:10 -89.496782 0.911237 BFGS: 22 09:37:10 -89.604666 0.934814 BFGS: 23 09:37:10 -89.702787 0.939151 BFGS: 24 09:37:10 -89.790961 0.925372 BFGS: 25 09:37:10 -89.869044 0.894157 BFGS: 26 09:37:10 -89.936975 0.844365 BFGS: 27 09:37:10 -89.994820 0.773211 BFGS: 28 09:37:10 -90.042991 0.681416 BFGS: 29 09:37:10 -90.081556 0.569717 BFGS: 30 09:37:10 -90.110158 0.442561 BFGS: 31 09:37:10 -90.130567 0.338155 BFGS: 32 09:37:10 -90.144921 0.290696 BFGS: 33 09:37:10 -90.156082 0.245034 BFGS: 34 09:37:10 -90.165121 0.234107 BFGS: 35 09:37:10 -90.175728 0.285531 BFGS: 36 09:37:10 -90.182640 0.288081 BFGS: 37 09:37:10 -90.189975 0.221499 BFGS: 38 09:37:10 -90.200519 0.246821 BFGS: 39 09:37:10 -90.214097 0.252021 BFGS: 40 09:37:10 -90.227708 0.243301 BFGS: 41 09:37:10 -90.239116 0.240530 BFGS: 42 09:37:10 -90.247391 0.280776 BFGS: 43 09:37:10 -90.254872 0.179321 BFGS: 44 09:37:10 -90.257926 0.229481 BFGS: 45 09:37:10 -90.258981 0.106857 BFGS: 46 09:37:10 -90.259795 0.068909 BFGS: 47 09:37:10 -90.260462 0.048839 BFGS: 48 09:37:10 -90.260542 0.046834 BFGS: 49 09:37:10 -90.260945 0.062110 BFGS: 50 09:37:10 -90.261375 0.070971 BFGS: 51 09:37:10 -90.262162 0.066689 BFGS: 52 09:37:10 -90.262781 0.068291 BFGS: 53 09:37:10 -90.263144 0.069792 BFGS: 54 09:37:10 -90.263337 0.062080 BFGS: 55 09:37:10 -90.263525 0.051673 BFGS: 56 09:37:10 -90.263725 0.039884 BFGS: 57 09:37:10 -90.263881 0.031899 BFGS: 58 09:37:10 -90.263969 0.032020 BFGS: 59 09:37:10 -90.264017 0.034054 BFGS: 60 09:37:10 -90.264054 0.033831 BFGS: 61 09:37:10 -90.264090 0.030780 BFGS: 62 09:37:10 -90.264137 0.029589 BFGS: 63 09:37:10 -90.264205 0.033123 BFGS: 64 09:37:10 -90.264288 0.030125 BFGS: 65 09:37:10 -90.264355 0.019273 BFGS: 66 09:37:10 -90.264386 0.018404 BFGS: 67 09:37:10 -90.264398 0.014301 BFGS: 68 09:37:10 -90.264406 0.008806 BFGS: 69 09:37:10 -90.264411 0.004096 BFGS: 70 09:37:10 -90.264413 0.004309 BFGS: 71 09:37:10 -90.264413 0.004296 BFGS: 72 09:37:10 -90.264414 0.004230 BFGS: 73 09:37:10 -90.264415 0.004094 BFGS: 74 09:37:10 -90.264418 0.003819 BFGS: 75 09:37:10 -90.264423 0.004955 BFGS: 76 09:37:10 -90.264432 0.006048 BFGS: 77 09:37:10 -90.264441 0.004777 BFGS: 78 09:37:10 -90.264445 0.001907 BFGS: 79 09:37:10 -90.264446 0.000566 BFGS: 80 09:37:10 -90.264446 0.000192 BFGS: 81 09:37:10 -90.264446 0.000061 BFGS: 82 09:37:10 -90.264446 0.000009 BFGS: 83 09:37:10 -90.264446 0.000001 BFGS: 84 09:37:10 -90.264446 0.000000 BFGS: 85 09:37:10 -90.264446 0.000000 BFGS: 86 09:37:10 -90.264446 0.000000 BFGS: 87 09:37:10 -90.264446 0.000000 BFGS: 88 09:37:10 -90.264446 0.000000 Minimization converged after 88 steps. Maximum force component: 3.007377004186713e-09 eV/Angstrom Maximum stress component: 1.1366328656248646e-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 3.46987831e-34 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 2.77590265e-34 3.48601258e-01] [4.43084961e-01 1.38795133e-33 6.51398742e-01] [5.69150395e-02 5.00000000e-01 3.48601258e-01] [9.43084961e-01 5.00000000e-01 6.51398742e-01] [2.13568353e-01 1.38795133e-33 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 4.16385398e-34 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([[9.832144790342761, 7.752300021036696e-19, -0.10874384437380841], [1.359203836334857e-19, 2.775212515860167, -3.286992354927193e-18], [0.4941879680270033, -5.461449017231868e-18, 4.424833834524294]]) forces = [[ 2.15201751e-09 -3.59371512e-27 3.00737700e-09] [-2.15201751e-09 3.59366381e-27 -3.00737700e-09] [ 2.15201751e-09 -3.59373222e-27 3.00737700e-09] [-2.15201751e-09 3.59366381e-27 -3.00737700e-09] [-1.34070282e-09 2.00465311e-27 -1.68501520e-09] [ 1.34070282e-09 -2.00472152e-27 1.68501520e-09] [-1.34070282e-09 2.00467021e-27 -1.68501520e-09] [ 1.34070282e-09 -2.00472152e-27 1.68501520e-09] [-2.36589748e-09 -7.87768669e-28 5.10423400e-10] [ 2.36589748e-09 7.87772301e-28 -5.10423400e-10] [-2.36589748e-09 -7.87785506e-28 5.10423400e-10] [ 2.36589748e-09 7.87768669e-28 -5.10423400e-10] [-7.59381902e-10 -1.06878321e-27 8.21022605e-10] [ 7.59381902e-10 1.06878321e-27 -8.21022605e-10] [-7.59381902e-10 -1.06878321e-27 8.21022605e-10] [ 7.59381902e-10 1.06878321e-27 -8.21022605e-10]] stress = [ 1.13663287e-10 1.30964938e-11 -1.05538577e-10 4.86934414e-30 -9.94544765e-11 -5.51465007e-30] energy per atom = -5.641527877611068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0