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 16:14:35 -63.755350 27.4667 BFGS: 1 16:14:35 -75.967767 18.6602 BFGS: 2 16:14:35 -79.161893 15.8255 BFGS: 3 16:14:35 -81.942886 13.6307 BFGS: 4 16:14:35 -83.327831 11.6725 BFGS: 5 16:14:35 -84.303027 10.0480 BFGS: 6 16:14:35 -85.095924 8.5415 BFGS: 7 16:14:35 -85.807595 7.0585 BFGS: 8 16:14:35 -86.440124 5.6442 BFGS: 9 16:14:35 -86.991657 4.2854 BFGS: 10 16:14:35 -87.435511 3.0478 BFGS: 11 16:14:35 -87.762817 2.4665 BFGS: 12 16:14:35 -88.030268 2.0305 BFGS: 13 16:14:35 -88.262612 1.7471 BFGS: 14 16:14:35 -88.465122 1.5435 BFGS: 15 16:14:35 -88.647036 1.3836 BFGS: 16 16:14:35 -88.814485 1.2464 BFGS: 17 16:14:35 -88.970409 1.1248 BFGS: 18 16:14:35 -89.116196 1.0246 BFGS: 19 16:14:35 -89.252444 0.9672 BFGS: 20 16:14:35 -89.379323 0.9109 BFGS: 21 16:14:35 -89.496782 0.9112 BFGS: 22 16:14:35 -89.604666 0.9348 BFGS: 23 16:14:35 -89.702787 0.9392 BFGS: 24 16:14:35 -89.790961 0.9254 BFGS: 25 16:14:35 -89.869044 0.8942 BFGS: 26 16:14:35 -89.936975 0.8444 BFGS: 27 16:14:35 -89.994820 0.7732 BFGS: 28 16:14:35 -90.042991 0.6814 BFGS: 29 16:14:35 -90.081556 0.5697 BFGS: 30 16:14:35 -90.110158 0.4426 BFGS: 31 16:14:36 -90.130567 0.3382 BFGS: 32 16:14:36 -90.144921 0.2907 BFGS: 33 16:14:36 -90.156082 0.2450 BFGS: 34 16:14:36 -90.165121 0.2341 BFGS: 35 16:14:36 -90.175728 0.2855 BFGS: 36 16:14:36 -90.182640 0.2881 BFGS: 37 16:14:36 -90.189975 0.2215 BFGS: 38 16:14:36 -90.200519 0.2468 BFGS: 39 16:14:36 -90.214097 0.2520 BFGS: 40 16:14:36 -90.227708 0.2433 BFGS: 41 16:14:36 -90.239116 0.2405 BFGS: 42 16:14:36 -90.247391 0.2808 BFGS: 43 16:14:36 -90.254872 0.1793 BFGS: 44 16:14:36 -90.257926 0.2295 BFGS: 45 16:14:36 -90.258981 0.1069 BFGS: 46 16:14:36 -90.259795 0.0689 BFGS: 47 16:14:36 -90.260462 0.0488 BFGS: 48 16:14:36 -90.260542 0.0468 BFGS: 49 16:14:36 -90.260945 0.0621 BFGS: 50 16:14:36 -90.261375 0.0710 BFGS: 51 16:14:36 -90.262162 0.0667 BFGS: 52 16:14:36 -90.262781 0.0683 BFGS: 53 16:14:36 -90.263144 0.0698 BFGS: 54 16:14:36 -90.263337 0.0621 BFGS: 55 16:14:36 -90.263525 0.0517 BFGS: 56 16:14:36 -90.263725 0.0399 BFGS: 57 16:14:36 -90.263881 0.0319 BFGS: 58 16:14:36 -90.263969 0.0320 BFGS: 59 16:14:36 -90.264017 0.0341 BFGS: 60 16:14:36 -90.264054 0.0338 BFGS: 61 16:14:36 -90.264090 0.0308 BFGS: 62 16:14:36 -90.264137 0.0296 BFGS: 63 16:14:36 -90.264205 0.0331 BFGS: 64 16:14:36 -90.264288 0.0301 BFGS: 65 16:14:36 -90.264355 0.0193 BFGS: 66 16:14:36 -90.264386 0.0184 BFGS: 67 16:14:36 -90.264398 0.0143 BFGS: 68 16:14:36 -90.264406 0.0088 BFGS: 69 16:14:36 -90.264411 0.0041 BFGS: 70 16:14:36 -90.264413 0.0043 BFGS: 71 16:14:36 -90.264413 0.0043 BFGS: 72 16:14:36 -90.264414 0.0042 BFGS: 73 16:14:36 -90.264415 0.0041 BFGS: 74 16:14:36 -90.264418 0.0038 BFGS: 75 16:14:36 -90.264423 0.0050 BFGS: 76 16:14:36 -90.264432 0.0060 BFGS: 77 16:14:36 -90.264441 0.0048 BFGS: 78 16:14:36 -90.264445 0.0019 BFGS: 79 16:14:36 -90.264446 0.0006 BFGS: 80 16:14:36 -90.264446 0.0002 BFGS: 81 16:14:36 -90.264446 0.0001 BFGS: 82 16:14:36 -90.264446 0.0000 BFGS: 83 16:14:36 -90.264446 0.0000 BFGS: 84 16:14:36 -90.264446 0.0000 BFGS: 85 16:14:36 -90.264446 0.0000 BFGS: 86 16:14:36 -90.264446 0.0000 BFGS: 87 16:14:36 -90.264446 0.0000 BFGS: 88 16:14:36 -90.264446 0.0000 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