element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 21:18:03 -300.161381 1.971657 BFGS: 1 21:18:03 -300.328889 1.950223 BFGS: 2 21:18:03 -300.620510 1.914858 BFGS: 3 21:18:03 -300.906361 1.892903 BFGS: 4 21:18:03 -301.187377 1.871149 BFGS: 5 21:18:03 -301.464115 1.848302 BFGS: 6 21:18:03 -301.736726 1.824556 BFGS: 7 21:18:03 -302.005202 1.800061 BFGS: 8 21:18:03 -302.269705 1.774910 BFGS: 9 21:18:03 -302.530309 1.749175 BFGS: 10 21:18:03 -302.787034 1.722912 BFGS: 11 21:18:03 -303.039866 1.696163 BFGS: 12 21:18:03 -303.288765 1.668964 BFGS: 13 21:18:03 -303.533680 1.641340 BFGS: 14 21:18:04 -303.774553 1.613315 BFGS: 15 21:18:04 -304.011322 1.584903 BFGS: 16 21:18:04 -304.243925 1.556120 BFGS: 17 21:18:04 -304.472299 1.526975 BFGS: 18 21:18:04 -304.696384 1.497477 BFGS: 19 21:18:04 -304.916122 1.467631 BFGS: 20 21:18:04 -305.131454 1.437443 BFGS: 21 21:18:04 -305.342327 1.406915 BFGS: 22 21:18:04 -305.548686 1.376051 BFGS: 23 21:18:04 -305.750478 1.344851 BFGS: 24 21:18:04 -305.947652 1.313316 BFGS: 25 21:18:04 -306.140156 1.281446 BFGS: 26 21:18:04 -306.327941 1.249242 BFGS: 27 21:18:04 -306.510955 1.216702 BFGS: 28 21:18:04 -306.689149 1.183826 BFGS: 29 21:18:04 -306.862474 1.150612 BFGS: 30 21:18:04 -307.030880 1.117058 BFGS: 31 21:18:04 -307.194316 1.083163 BFGS: 32 21:18:04 -307.352733 1.048926 BFGS: 33 21:18:04 -307.506080 1.014344 BFGS: 34 21:18:04 -307.654307 0.979415 BFGS: 35 21:18:04 -307.797363 0.944136 BFGS: 36 21:18:04 -307.935195 0.908507 BFGS: 37 21:18:04 -308.067754 0.872523 BFGS: 38 21:18:04 -308.194986 0.836183 BFGS: 39 21:18:04 -308.316838 0.799485 BFGS: 40 21:18:04 -308.433259 0.762425 BFGS: 41 21:18:04 -308.544193 0.725001 BFGS: 42 21:18:04 -308.649587 0.687210 BFGS: 43 21:18:04 -308.749387 0.649050 BFGS: 44 21:18:04 -308.843536 0.610518 BFGS: 45 21:18:04 -308.931980 0.571611 BFGS: 46 21:18:04 -309.014663 0.532326 BFGS: 47 21:18:04 -309.091518 0.492664 BFGS: 48 21:18:04 -309.162464 0.452639 BFGS: 49 21:18:04 -309.227448 0.413420 BFGS: 50 21:18:04 -309.286418 0.374754 BFGS: 51 21:18:04 -309.339323 0.335736 BFGS: 52 21:18:05 -309.386111 0.296367 BFGS: 53 21:18:05 -309.426733 0.256645 BFGS: 54 21:18:05 -309.461137 0.216573 BFGS: 55 21:18:05 -309.489275 0.176152 BFGS: 56 21:18:05 -309.511102 0.135387 BFGS: 57 21:18:05 -309.526574 0.094288 BFGS: 58 21:18:05 -309.535657 0.052877 BFGS: 59 21:18:05 -309.538358 0.014301 BFGS: 60 21:18:05 -309.538364 0.014569 BFGS: 61 21:18:05 -309.538454 0.016794 BFGS: 62 21:18:05 -309.538512 0.016414 BFGS: 63 21:18:05 -309.538579 0.014265 BFGS: 64 21:18:05 -309.538647 0.013553 BFGS: 65 21:18:05 -309.538775 0.014721 BFGS: 66 21:18:05 -309.538985 0.014751 BFGS: 67 21:18:05 -309.539249 0.018221 BFGS: 68 21:18:05 -309.539437 0.021286 BFGS: 69 21:18:05 -309.539522 0.017347 BFGS: 70 21:18:05 -309.539572 0.011158 BFGS: 71 21:18:05 -309.539639 0.014725 BFGS: 72 21:18:05 -309.539732 0.019530 BFGS: 73 21:18:05 -309.539836 0.019848 BFGS: 74 21:18:05 -309.539922 0.017236 BFGS: 75 21:18:05 -309.539973 0.009627 BFGS: 76 21:18:05 -309.539993 0.002590 BFGS: 77 21:18:05 -309.539998 0.002389 BFGS: 78 21:18:05 -309.539999 0.001689 BFGS: 79 21:18:05 -309.540000 0.000759 BFGS: 80 21:18:05 -309.540000 0.000183 BFGS: 81 21:18:05 -309.540000 0.000070 BFGS: 82 21:18:05 -309.540000 0.000016 BFGS: 83 21:18:05 -309.540000 0.000005 BFGS: 84 21:18:05 -309.540000 0.000002 BFGS: 85 21:18:05 -309.540000 0.000001 BFGS: 86 21:18:05 -309.540000 0.000000 BFGS: 87 21:18:05 -309.540000 0.000000 BFGS: 88 21:18:05 -309.540000 0.000000 BFGS: 89 21:18:05 -309.540000 0.000000 BFGS: 90 21:18:05 -309.540000 0.000000 Minimization converged after 90 steps. Maximum force component: 6.408696175593445e-09 eV/Angstrom Maximum stress component: 2.2994326139752183e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.10405291e-30 1.70469162e-29 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [2.61608358e-30 7.74859827e-30 6.72619048e-01] [0.00000000e+00 2.32457948e-30 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [9.48601049e-30 2.01463555e-29 7.08333333e-01] [0.00000000e+00 1.08480376e-29 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [0.00000000e+00 0.00000000e+00 7.67857143e-01] [0.00000000e+00 1.54971965e-30 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [3.75385138e-31 3.09943931e-30 8.03571429e-01] [0.00000000e+00 3.87429913e-30 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [8.62726963e-30 1.85966358e-29 9.10714286e-01] [0.00000000e+00 3.87429913e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [1.35280717e-29 2.78949538e-29 9.46428571e-01] [0.00000000e+00 1.16228974e-30 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.3511300512117574, -4.146735627982601e-18, 8.642250523353276e-17], [-1.1755650256058787, 2.036138351950388, 1.938378537043515e-15], [1.5063030566597603e-15, 3.9676197813161814e-14, 40.31348261031298]]) forces = [[ 7.47677156e-26 1.96937369e-24 2.00100641e-09] [-7.47671488e-26 -1.96937413e-24 -2.00100641e-09] [ 7.47682308e-26 1.96937351e-24 2.00100641e-09] [-7.47669943e-26 -1.96937404e-24 -2.00100641e-09] [ 7.47680247e-26 1.96937351e-24 2.00100641e-09] [-7.47679216e-26 -1.96937369e-24 -2.00100641e-09] [ 2.39458999e-25 6.30738621e-24 6.40869618e-09] [-2.39459192e-25 -6.30738612e-24 -6.40869618e-09] [ 2.39459462e-25 6.30738612e-24 6.40869618e-09] [-2.39458999e-25 -6.30738621e-24 -6.40869618e-09] [ 2.39459192e-25 6.30738612e-24 6.40869618e-09] [-2.39459462e-25 -6.30738612e-24 -6.40869618e-09] [-1.81018244e-25 -4.76804007e-24 -4.84462520e-09] [ 1.81018501e-25 4.76804043e-24 4.84462520e-09] [-1.81018295e-25 -4.76804007e-24 -4.84462520e-09] [ 1.81018398e-25 4.76804061e-24 4.84462520e-09] [-1.81018244e-25 -4.76804016e-24 -4.84462520e-09] [ 1.81018432e-25 4.76804052e-24 4.84462520e-09] [ 1.32055321e-25 3.47835631e-24 3.53422645e-09] [-1.32054857e-25 -3.47835730e-24 -3.53422645e-09] [ 1.32054857e-25 3.47835587e-24 3.53422645e-09] [-1.32055063e-25 -3.47835765e-24 -3.53422645e-09] [ 1.32055063e-25 3.47835587e-24 3.53422645e-09] [-1.32055037e-25 -3.47835725e-24 -3.53422645e-09] [-1.11651871e-25 -2.94092073e-24 -2.98815804e-09] [ 1.11650840e-25 2.94092108e-24 2.98815804e-09] [-1.11652643e-25 -2.94092010e-24 -2.98815804e-09] [ 1.11651252e-25 2.94092108e-24 2.98815804e-09] [-1.11652180e-25 -2.94092055e-24 -2.98815804e-09] [ 1.11651149e-25 2.94092091e-24 2.98815804e-09] [ 2.32793762e-27 6.12988909e-26 6.22844346e-11] [-2.32837554e-27 -6.12994710e-26 -6.22844346e-11] [ 2.32816946e-27 6.12991140e-26 6.22844346e-11] [-2.32752546e-27 -6.12996940e-26 -6.22844346e-11] [ 2.32837554e-27 6.12996494e-26 6.22844346e-11] [-2.32837554e-27 -6.12996494e-26 -6.22844346e-11] [-1.20020876e-26 -3.16138772e-25 -3.21216366e-10] [ 1.20018590e-26 3.16138682e-25 3.21216366e-10] [-1.20018590e-26 -3.16138682e-25 -3.21216366e-10] [ 1.20021166e-26 3.16138593e-25 3.21216366e-10] [-1.20019620e-26 -3.16138861e-25 -3.21216366e-10] [ 1.20018590e-26 3.16138727e-25 3.21216366e-10]] stress = [-8.28104000e-11 -8.28104000e-11 2.29943261e-10 -1.04262623e-24 1.55408444e-24 3.55508898e-26] energy per atom = -7.370000000085401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0