element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 11:01:18 -214.386517 1.980735 BFGS: 1 11:01:18 -214.554248 1.950824 BFGS: 2 11:01:18 -214.843982 1.901456 BFGS: 3 11:01:19 -215.126606 1.870002 BFGS: 4 11:01:19 -215.403000 1.838973 BFGS: 5 11:01:19 -215.673673 1.806182 BFGS: 6 11:01:19 -215.938530 1.771930 BFGS: 7 11:01:19 -216.197568 1.736432 BFGS: 8 11:01:19 -216.450930 1.699824 BFGS: 9 11:01:19 -216.698659 1.662209 BFGS: 10 11:01:20 -216.940736 1.623668 BFGS: 11 11:01:20 -217.177097 1.584264 BFGS: 12 11:01:20 -217.407657 1.544045 BFGS: 13 11:01:20 -217.632315 1.503048 BFGS: 14 11:01:20 -217.850963 1.461300 BFGS: 15 11:01:20 -218.063489 1.418825 BFGS: 16 11:01:21 -218.269783 1.375637 BFGS: 17 11:01:21 -218.469735 1.331747 BFGS: 18 11:01:21 -218.663237 1.287163 BFGS: 19 11:01:21 -218.850180 1.241891 BFGS: 20 11:01:21 -219.030460 1.195931 BFGS: 21 11:01:22 -219.203972 1.149285 BFGS: 22 11:01:22 -219.370614 1.101952 BFGS: 23 11:01:22 -219.530281 1.053929 BFGS: 24 11:01:22 -219.682872 1.005213 BFGS: 25 11:01:23 -219.828283 0.955800 BFGS: 26 11:01:23 -219.966412 0.905686 BFGS: 27 11:01:23 -220.097153 0.854864 BFGS: 28 11:01:23 -220.220403 0.803328 BFGS: 29 11:01:23 -220.336056 0.751074 BFGS: 30 11:01:24 -220.444004 0.698092 BFGS: 31 11:01:24 -220.544141 0.644378 BFGS: 32 11:01:24 -220.636356 0.589922 BFGS: 33 11:01:25 -220.720539 0.534718 BFGS: 34 11:01:25 -220.796578 0.478756 BFGS: 35 11:01:25 -220.864307 0.423578 BFGS: 36 11:01:25 -220.923610 0.370203 BFGS: 37 11:01:26 -220.974390 0.316160 BFGS: 38 11:01:26 -221.016554 0.261449 BFGS: 39 11:01:26 -221.050011 0.206074 BFGS: 40 11:01:26 -221.074676 0.150047 BFGS: 41 11:01:27 -221.090475 0.093398 BFGS: 42 11:01:27 -221.097365 0.036208 BFGS: 43 11:01:27 -221.097709 0.020287 BFGS: 44 11:01:27 -221.097722 0.020060 BFGS: 45 11:01:28 -221.098077 0.014789 BFGS: 46 11:01:28 -221.098119 0.015757 BFGS: 47 11:01:28 -221.098272 0.019412 BFGS: 48 11:01:28 -221.098429 0.025857 BFGS: 49 11:01:29 -221.098721 0.042023 BFGS: 50 11:01:29 -221.099078 0.050259 BFGS: 51 11:01:29 -221.099490 0.043336 BFGS: 52 11:01:29 -221.099790 0.021712 BFGS: 53 11:01:30 -221.099928 0.011009 BFGS: 54 11:01:30 -221.099972 0.010485 BFGS: 55 11:01:30 -221.099990 0.007610 BFGS: 56 11:01:30 -221.099998 0.003123 BFGS: 57 11:01:31 -221.100000 0.000492 BFGS: 58 11:01:31 -221.100000 0.000079 BFGS: 59 11:01:31 -221.100000 0.000030 BFGS: 60 11:01:31 -221.100000 0.000012 BFGS: 61 11:01:32 -221.100000 0.000005 BFGS: 62 11:01:32 -221.100000 0.000002 BFGS: 63 11:01:32 -221.100000 0.000000 BFGS: 64 11:01:32 -221.100000 0.000000 BFGS: 65 11:01:32 -221.100000 0.000000 BFGS: 66 11:01:33 -221.100000 0.000000 Minimization converged after 66 steps. Maximum force component: 5.4676976464958695e-09 eV/Angstrom Maximum stress component: 2.556345930360246e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.86375366e-30 3.87429913e-30 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 8.52345809e-30 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 1.00731777e-29 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 9.29831792e-30 8.75000000e-01] [0.00000000e+00 9.68574783e-31 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 7.74859827e-30 9.25000000e-01] [0.00000000e+00 1.06543226e-30 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.351130051225445, 3.556491109323204e-17, -5.017249689775605e-18], [-1.1755650256127221, 2.036138351962244, -1.3410225510320042e-15], [-2.7019724411948957e-16, -1.9301056003806986e-14, 28.79534472137135]]) forces = [[ 1.32149995e-26 9.44019251e-25 -1.40838718e-09] [-1.32154374e-26 -9.44019385e-25 1.40838718e-09] [ 1.32151025e-26 9.44019251e-25 -1.40838718e-09] [-1.32152828e-26 -9.44019295e-25 1.40838718e-09] [ 1.32150252e-26 9.44019206e-25 -1.40838718e-09] [-1.32154116e-26 -9.44019251e-25 1.40838718e-09] [-4.33598554e-26 -3.09732793e-24 4.62091966e-09] [ 4.33598296e-26 3.09732806e-24 -4.62091966e-09] [-4.33598812e-26 -3.09732788e-24 4.62091966e-09] [ 4.33598812e-26 3.09732806e-24 -4.62091966e-09] [-4.33598812e-26 -3.09732788e-24 4.62091966e-09] [ 4.33597781e-26 3.09732806e-24 -4.62091966e-09] [ 5.13054054e-26 3.66490971e-24 -5.46769765e-09] [-5.13053024e-26 -3.66490989e-24 5.46769765e-09] [ 5.13054119e-26 3.66490971e-24 -5.46769765e-09] [-5.13051994e-26 -3.66490989e-24 5.46769765e-09] [ 5.13053024e-26 3.66490971e-24 -5.46769765e-09] [-5.13052412e-26 -3.66490989e-24 5.46769765e-09] [-3.33674041e-27 -2.38339173e-25 3.55579705e-10] [ 3.33694649e-27 2.38339173e-25 -3.55579705e-10] [-3.33632825e-27 -2.38339352e-25 3.55579705e-10] [ 3.33694649e-27 2.38339173e-25 -3.55579705e-10] [-3.33632825e-27 -2.38339352e-25 3.55579705e-10] [ 3.33689497e-27 2.38338905e-25 -3.55579705e-10] [ 1.20208353e-26 8.58690601e-25 -1.28108479e-09] [-1.20206808e-26 -8.58690512e-25 1.28108479e-09] [ 1.20207838e-26 8.58690691e-25 -1.28108479e-09] [-1.20207323e-26 -8.58690423e-25 1.28108479e-09] [ 1.20208353e-26 8.58690601e-25 -1.28108479e-09] [-1.20206808e-26 -8.58690512e-25 1.28108479e-09]] stress = [-8.90957102e-11 -8.90957102e-11 2.55634593e-10 1.90619066e-25 -1.41729504e-25 3.72137501e-26] energy per atom = -7.370000000085408 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0