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 15:56:44 -300.161381 1.971657 BFGS: 1 15:56:45 -300.328889 1.950223 BFGS: 2 15:56:45 -300.620510 1.914858 BFGS: 3 15:56:45 -300.906361 1.892903 BFGS: 4 15:56:45 -301.187377 1.871149 BFGS: 5 15:56:45 -301.464115 1.848302 BFGS: 6 15:56:45 -301.736726 1.824556 BFGS: 7 15:56:45 -302.005202 1.800061 BFGS: 8 15:56:45 -302.269705 1.774910 BFGS: 9 15:56:45 -302.530309 1.749175 BFGS: 10 15:56:46 -302.787034 1.722912 BFGS: 11 15:56:46 -303.039866 1.696163 BFGS: 12 15:56:46 -303.288765 1.668964 BFGS: 13 15:56:46 -303.533680 1.641340 BFGS: 14 15:56:46 -303.774553 1.613315 BFGS: 15 15:56:46 -304.011322 1.584903 BFGS: 16 15:56:47 -304.243925 1.556120 BFGS: 17 15:56:47 -304.472299 1.526975 BFGS: 18 15:56:47 -304.696384 1.497477 BFGS: 19 15:56:47 -304.916122 1.467631 BFGS: 20 15:56:47 -305.131454 1.437443 BFGS: 21 15:56:47 -305.342327 1.406915 BFGS: 22 15:56:48 -305.548686 1.376051 BFGS: 23 15:56:48 -305.750478 1.344851 BFGS: 24 15:56:48 -305.947652 1.313316 BFGS: 25 15:56:48 -306.140156 1.281446 BFGS: 26 15:56:48 -306.327941 1.249242 BFGS: 27 15:56:48 -306.510955 1.216702 BFGS: 28 15:56:48 -306.689149 1.183826 BFGS: 29 15:56:48 -306.862474 1.150612 BFGS: 30 15:56:48 -307.030880 1.117058 BFGS: 31 15:56:48 -307.194316 1.083163 BFGS: 32 15:56:48 -307.352733 1.048926 BFGS: 33 15:56:48 -307.506080 1.014344 BFGS: 34 15:56:48 -307.654307 0.979415 BFGS: 35 15:56:48 -307.797363 0.944136 BFGS: 36 15:56:48 -307.935195 0.908507 BFGS: 37 15:56:48 -308.067754 0.872523 BFGS: 38 15:56:48 -308.194986 0.836183 BFGS: 39 15:56:48 -308.316838 0.799485 BFGS: 40 15:56:49 -308.433259 0.762425 BFGS: 41 15:56:49 -308.544193 0.725001 BFGS: 42 15:56:49 -308.649587 0.687210 BFGS: 43 15:56:49 -308.749387 0.649050 BFGS: 44 15:56:49 -308.843536 0.610518 BFGS: 45 15:56:49 -308.931980 0.571611 BFGS: 46 15:56:49 -309.014663 0.532326 BFGS: 47 15:56:49 -309.091518 0.492664 BFGS: 48 15:56:49 -309.162464 0.452639 BFGS: 49 15:56:49 -309.227448 0.413420 BFGS: 50 15:56:49 -309.286418 0.374754 BFGS: 51 15:56:49 -309.339323 0.335736 BFGS: 52 15:56:49 -309.386111 0.296367 BFGS: 53 15:56:49 -309.426733 0.256645 BFGS: 54 15:56:49 -309.461137 0.216573 BFGS: 55 15:56:49 -309.489275 0.176152 BFGS: 56 15:56:49 -309.511102 0.135387 BFGS: 57 15:56:49 -309.526574 0.094288 BFGS: 58 15:56:49 -309.535657 0.052877 BFGS: 59 15:56:49 -309.538358 0.014301 BFGS: 60 15:56:49 -309.538364 0.014569 BFGS: 61 15:56:49 -309.538454 0.016794 BFGS: 62 15:56:49 -309.538512 0.016414 BFGS: 63 15:56:50 -309.538579 0.014265 BFGS: 64 15:56:50 -309.538647 0.013553 BFGS: 65 15:56:50 -309.538775 0.014721 BFGS: 66 15:56:50 -309.538985 0.014751 BFGS: 67 15:56:50 -309.539249 0.018221 BFGS: 68 15:56:50 -309.539437 0.021286 BFGS: 69 15:56:50 -309.539522 0.017347 BFGS: 70 15:56:50 -309.539572 0.011158 BFGS: 71 15:56:50 -309.539639 0.014725 BFGS: 72 15:56:50 -309.539732 0.019530 BFGS: 73 15:56:50 -309.539836 0.019848 BFGS: 74 15:56:50 -309.539922 0.017236 BFGS: 75 15:56:50 -309.539973 0.009627 BFGS: 76 15:56:50 -309.539993 0.002590 BFGS: 77 15:56:50 -309.539998 0.002389 BFGS: 78 15:56:50 -309.539999 0.001689 BFGS: 79 15:56:50 -309.540000 0.000759 BFGS: 80 15:56:50 -309.540000 0.000183 BFGS: 81 15:56:50 -309.540000 0.000070 BFGS: 82 15:56:50 -309.540000 0.000016 BFGS: 83 15:56:50 -309.540000 0.000005 BFGS: 84 15:56:50 -309.540000 0.000002 BFGS: 85 15:56:50 -309.540000 0.000001 BFGS: 86 15:56:50 -309.540000 0.000000 BFGS: 87 15:56:50 -309.540000 0.000000 BFGS: 88 15:56:50 -309.540000 0.000000 BFGS: 89 15:56:50 -309.540000 0.000000 BFGS: 90 15:56:50 -309.540000 0.000000 Minimization converged after 90 steps. Maximum force component: 6.408661670787024e-09 eV/Angstrom Maximum stress component: 2.2994259668195275e-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 = [[0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 6.72619048e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 7.08333333e-01] [0.00000000e+00 0.00000000e+00 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 0.00000000e+00 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] [3.18332034e-30 6.19887861e-30 8.03571429e-01] [0.00000000e+00 1.54971965e-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] [5.06856414e-30 9.29831792e-30 9.10714286e-01] [0.00000000e+00 0.00000000e+00 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] [1.38195758e-30 3.09943931e-30 9.46428571e-01] [0.00000000e+00 0.00000000e+00 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([[2.351130051211756, 6.712783018172402e-18, 8.088799904947011e-17], [-1.175565025605878, 2.036138351950389, 1.962776503873431e-15], [1.407435206680388e-15, 4.0111269816752134e-14, 40.31348261031298]]) forces = [[ 6.98583165e-26 1.99092123e-24 2.00095859e-09] [-6.98576467e-26 -1.99092185e-24 -2.00095859e-09] [ 6.98589862e-26 1.99092114e-24 2.00095859e-09] [-6.98581104e-26 -1.99092158e-24 -2.00095859e-09] [ 6.98583905e-26 1.99092167e-24 2.00095859e-09] [-6.98580846e-26 -1.99092163e-24 -2.00095859e-09] [ 2.23740311e-25 6.37651541e-24 6.40866167e-09] [-2.23741290e-25 -6.37651577e-24 -6.40866167e-09] [ 2.23740723e-25 6.37651541e-24 6.40866167e-09] [-2.23740517e-25 -6.37651577e-24 -6.40866167e-09] [ 2.23740929e-25 6.37651523e-24 6.40866167e-09] [-2.23741135e-25 -6.37651559e-24 -6.40866167e-09] [-1.69135392e-25 -4.82029463e-24 -4.84459481e-09] [ 1.69136422e-25 4.82029427e-24 4.84459481e-09] [-1.69135392e-25 -4.82029463e-24 -4.84459481e-09] [ 1.69136371e-25 4.82029436e-24 4.84459481e-09] [-1.69135392e-25 -4.82029463e-24 -4.84459481e-09] [ 1.69136422e-25 4.82029427e-24 4.84459481e-09] [ 1.23388248e-25 3.51650781e-24 3.53423546e-09] [-1.23387978e-25 -3.51650734e-24 -3.53423546e-09] [ 1.23388184e-25 3.51650770e-24 3.53423546e-09] [-1.23387978e-25 -3.51650734e-24 -3.53423546e-09] [ 1.23388287e-25 3.51650788e-24 3.53423546e-09] [-1.23387769e-25 -3.51650734e-24 -3.53423546e-09] [-1.04324505e-25 -2.97318934e-24 -2.98817842e-09] [ 1.04324151e-25 2.97319012e-24 2.98817842e-09] [-1.04324660e-25 -2.97318942e-24 -2.98817842e-09] [ 1.04324093e-25 2.97319005e-24 2.98817842e-09] [-1.04324763e-25 -2.97318942e-24 -2.98817842e-09] [ 1.04324248e-25 2.97318942e-24 2.98817842e-09] [ 2.17479718e-27 6.19688207e-26 6.22815827e-11] [-2.17480362e-27 -6.19688207e-26 -6.22815827e-11] [ 2.17480362e-27 6.19688207e-26 6.22815827e-11] [-2.17512561e-27 -6.19682630e-26 -6.22815827e-11] [ 2.17470058e-27 6.19686423e-26 6.22815827e-11] [-2.17512561e-27 -6.19682630e-26 -6.22815827e-11] [-1.12141954e-26 -3.19595028e-25 -3.21206291e-10] [ 1.12144530e-26 3.19595117e-25 3.21206291e-10] [-1.12142470e-26 -3.19594760e-25 -3.21206291e-10] [ 1.12142985e-26 3.19595028e-25 3.21206291e-10] [-1.12141954e-26 -3.19594849e-25 -3.21206291e-10] [ 1.12144015e-26 3.19595028e-25 3.21206291e-10]] stress = [-8.28110077e-11 -8.28110077e-11 2.29942597e-10 -9.79328802e-25 1.44210739e-24 -1.58825379e-26] energy per atom = -7.370000000085399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0