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_002 ==== 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 15:46:11 -214.386517 1.9807 BFGS: 1 15:46:11 -214.554248 1.9508 BFGS: 2 15:46:11 -214.843982 1.9015 BFGS: 3 15:46:11 -215.126606 1.8700 BFGS: 4 15:46:11 -215.403000 1.8390 BFGS: 5 15:46:11 -215.673673 1.8062 BFGS: 6 15:46:11 -215.938530 1.7719 BFGS: 7 15:46:11 -216.197568 1.7364 BFGS: 8 15:46:11 -216.450930 1.6998 BFGS: 9 15:46:11 -216.698659 1.6622 BFGS: 10 15:46:11 -216.940736 1.6237 BFGS: 11 15:46:11 -217.177097 1.5843 BFGS: 12 15:46:12 -217.407657 1.5440 BFGS: 13 15:46:12 -217.632315 1.5030 BFGS: 14 15:46:12 -217.850963 1.4613 BFGS: 15 15:46:12 -218.063489 1.4188 BFGS: 16 15:46:12 -218.269783 1.3756 BFGS: 17 15:46:12 -218.469735 1.3317 BFGS: 18 15:46:12 -218.663237 1.2872 BFGS: 19 15:46:12 -218.850180 1.2419 BFGS: 20 15:46:12 -219.030460 1.1959 BFGS: 21 15:46:12 -219.203972 1.1493 BFGS: 22 15:46:12 -219.370614 1.1020 BFGS: 23 15:46:12 -219.530281 1.0539 BFGS: 24 15:46:12 -219.682872 1.0052 BFGS: 25 15:46:12 -219.828283 0.9558 BFGS: 26 15:46:12 -219.966412 0.9057 BFGS: 27 15:46:12 -220.097153 0.8549 BFGS: 28 15:46:12 -220.220403 0.8033 BFGS: 29 15:46:12 -220.336056 0.7511 BFGS: 30 15:46:12 -220.444004 0.6981 BFGS: 31 15:46:12 -220.544141 0.6444 BFGS: 32 15:46:12 -220.636356 0.5899 BFGS: 33 15:46:12 -220.720539 0.5347 BFGS: 34 15:46:12 -220.796578 0.4788 BFGS: 35 15:46:12 -220.864307 0.4236 BFGS: 36 15:46:12 -220.923610 0.3702 BFGS: 37 15:46:12 -220.974390 0.3162 BFGS: 38 15:46:12 -221.016554 0.2614 BFGS: 39 15:46:12 -221.050011 0.2061 BFGS: 40 15:46:12 -221.074676 0.1500 BFGS: 41 15:46:12 -221.090475 0.0934 BFGS: 42 15:46:12 -221.097365 0.0362 BFGS: 43 15:46:12 -221.097709 0.0203 BFGS: 44 15:46:12 -221.097722 0.0201 BFGS: 45 15:46:12 -221.098077 0.0148 BFGS: 46 15:46:12 -221.098119 0.0158 BFGS: 47 15:46:12 -221.098272 0.0194 BFGS: 48 15:46:12 -221.098429 0.0259 BFGS: 49 15:46:12 -221.098721 0.0420 BFGS: 50 15:46:12 -221.099078 0.0503 BFGS: 51 15:46:12 -221.099490 0.0433 BFGS: 52 15:46:12 -221.099790 0.0217 BFGS: 53 15:46:12 -221.099928 0.0110 BFGS: 54 15:46:12 -221.099972 0.0105 BFGS: 55 15:46:12 -221.099990 0.0076 BFGS: 56 15:46:12 -221.099998 0.0031 BFGS: 57 15:46:12 -221.100000 0.0005 BFGS: 58 15:46:12 -221.100000 0.0001 BFGS: 59 15:46:12 -221.100000 0.0000 BFGS: 60 15:46:12 -221.100000 0.0000 BFGS: 61 15:46:12 -221.100000 0.0000 BFGS: 62 15:46:12 -221.100000 0.0000 BFGS: 63 15:46:12 -221.100000 0.0000 BFGS: 64 15:46:12 -221.100000 0.0000 BFGS: 65 15:46:12 -221.100000 0.0000 BFGS: 66 15:46:12 -221.100000 0.0000 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