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: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== 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 14:55:20 -309.414418 0.360874 BFGS: 1 14:55:21 -309.442320 0.360891 BFGS: 2 14:55:22 -309.454731 0.350019 BFGS: 3 14:55:23 -309.458062 0.342606 BFGS: 4 14:55:23 -309.465805 0.312910 BFGS: 5 14:55:24 -309.475083 0.266048 BFGS: 6 14:55:24 -309.485772 0.237908 BFGS: 7 14:55:25 -309.495905 0.223229 BFGS: 8 14:55:26 -309.504472 0.143670 BFGS: 9 14:55:26 -309.510024 0.071540 BFGS: 10 14:55:27 -309.511821 0.062494 BFGS: 11 14:55:27 -309.514138 0.059239 BFGS: 12 14:55:28 -309.515297 0.054933 BFGS: 13 14:55:28 -309.515656 0.017333 BFGS: 14 14:55:29 -309.515693 0.009661 BFGS: 15 14:55:29 -309.515699 0.009253 BFGS: 16 14:55:30 -309.515704 0.008745 BFGS: 17 14:55:31 -309.515719 0.006944 BFGS: 18 14:55:31 -309.515742 0.005965 BFGS: 19 14:55:32 -309.515766 0.005412 BFGS: 20 14:55:32 -309.515775 0.002145 BFGS: 21 14:55:33 -309.515777 0.000710 BFGS: 22 14:55:33 -309.515777 0.000254 BFGS: 23 14:55:34 -309.515777 0.000019 BFGS: 24 14:55:34 -309.515777 0.000010 BFGS: 25 14:55:35 -309.515777 0.000000 BFGS: 26 14:55:35 -309.515777 0.000000 Minimization converged after 26 steps. Maximum force component: 5.0736277668311105e-09 eV/Angstrom Maximum stress component: 6.869114592849904e-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 = [[3.49070727e-31 6.78553306e-31 5.17856720e-01] [0.00000000e+00 1.01663372e-16 4.82143280e-01] [6.66666667e-01 3.33333333e-01 8.51190054e-01] [6.66666667e-01 3.33333333e-01 8.15476613e-01] [3.33333333e-01 6.66666667e-01 1.84523387e-01] [3.33333333e-01 6.66666667e-01 1.48809946e-01] [4.45956686e-31 8.82119298e-31 6.72618877e-01] [0.00000000e+00 4.41059649e-31 3.27381123e-01] [6.66666667e-01 3.33333333e-01 5.95221049e-03] [6.66666667e-01 3.33333333e-01 6.60714456e-01] [3.33333333e-01 6.66666667e-01 3.39285544e-01] [3.33333333e-01 6.66666667e-01 9.94047790e-01] [4.94575461e-31 9.49974629e-31 7.08332283e-01] [0.00000000e+00 4.52368871e-31 2.91667717e-01] [6.66666667e-01 3.33333333e-01 4.16656164e-02] [6.66666667e-01 3.33333333e-01 6.25001050e-01] [3.33333333e-01 6.66666667e-01 3.74998950e-01] [3.33333333e-01 6.66666667e-01 9.58334384e-01] [5.48091273e-31 1.01782996e-30 7.67858790e-01] [0.00000000e+00 2.88385155e-31 2.32141210e-01] [6.66666667e-01 3.33333333e-01 1.01192124e-01] [6.66666667e-01 3.33333333e-01 5.65474543e-01] [3.33333333e-01 6.66666667e-01 4.34525457e-01] [3.33333333e-01 6.66666667e-01 8.98807876e-01] [5.54151867e-31 1.10830373e-30 8.03572193e-01] [0.00000000e+00 2.71421323e-31 1.96427807e-01] [6.66666667e-01 3.33333333e-01 1.36905526e-01] [6.66666667e-01 3.33333333e-01 5.29761141e-01] [3.33333333e-01 6.66666667e-01 4.70238859e-01] [3.33333333e-01 6.66666667e-01 8.63094474e-01] [6.91729268e-31 1.33448817e-30 9.10713441e-01] [0.00000000e+00 1.24401439e-31 8.92865590e-02] [6.66666667e-01 3.33333333e-01 2.44046774e-01] [6.66666667e-01 3.33333333e-01 4.22619892e-01] [3.33333333e-01 6.66666667e-01 5.77380108e-01] [3.33333333e-01 6.66666667e-01 7.55953226e-01] [6.28770974e-31 1.19877751e-30 9.46428819e-01] [0.00000000e+00 7.49235942e-32 5.35711809e-02] [6.66666667e-01 3.33333333e-01 2.79762152e-01] [6.66666667e-01 3.33333333e-01 3.86904514e-01] [3.33333333e-01 6.66666667e-01 6.13095486e-01] [3.33333333e-01 6.66666667e-01 7.20237848e-01]] cellpar = Cell([[2.5170225302148763, 2.487197977240552e-19, 6.677670475169386e-18], [-1.2585112651074382, 2.1798054530638686, 1.602774736481645e-17], [1.1468034862064058e-16, 3.8396267715225497e-16, 43.15837637164822]]) forces = [[ 1.32933082e-26 4.45072650e-26 5.00270235e-09] [-1.32931704e-26 -4.45070262e-26 -5.00270235e-09] [ 1.32930600e-26 4.45072172e-26 5.00270235e-09] [-1.32931704e-26 -4.45070262e-26 -5.00270235e-09] [ 1.32930600e-26 4.45072172e-26 5.00270235e-09] [-1.32931014e-26 -4.45069784e-26 -5.00270235e-09] [-9.19937768e-27 -3.08007271e-26 -3.46210113e-09] [ 9.19981892e-27 3.08007271e-26 3.46210113e-09] [-9.19937768e-27 -3.08011092e-26 -3.46210113e-09] [ 9.19981892e-27 3.08007271e-26 3.46210113e-09] [-9.19937768e-27 -3.08011092e-26 -3.46210113e-09] [ 9.19925358e-27 3.08010376e-26 3.46210113e-09] [ 3.25523580e-27 1.09007542e-26 1.22522940e-09] [-3.25534611e-27 -1.09005632e-26 -1.22522940e-09] [ 3.25525649e-27 1.09007423e-26 1.22522940e-09] [-3.25540127e-27 -1.09004676e-26 -1.22522940e-09] [ 3.25523580e-27 1.09007542e-26 1.22522940e-09] [-3.25534611e-27 -1.09005632e-26 -1.22522940e-09] [-1.34809714e-26 -4.51384032e-26 -5.07362777e-09] [ 1.34809162e-26 4.51383076e-26 5.07362777e-09] [-1.34806956e-26 -4.51386897e-26 -5.07362777e-09] [ 1.34807232e-26 4.51385465e-26 5.07362777e-09] [-1.34810265e-26 -4.51383076e-26 -5.07362777e-09] [ 1.34807508e-26 4.51384032e-26 5.07362777e-09] [-2.39638748e-27 -8.02281382e-27 -9.01806048e-10] [ 2.39638748e-27 8.02319595e-27 9.01806048e-10] [-2.39629096e-27 -8.02281382e-27 -9.01806048e-10] [ 2.39638748e-27 8.02319595e-27 9.01806048e-10] [-2.39638748e-27 -8.02281382e-27 -9.01806048e-10] [ 2.39638748e-27 8.02319595e-27 9.01806048e-10] [-8.99524487e-27 -3.01167200e-26 -3.38519553e-09] [ 8.99530003e-27 3.01168155e-26 3.38519553e-09] [-8.99563096e-27 -3.01166245e-26 -3.38519553e-09] [ 8.99496910e-27 3.01170066e-26 3.38519553e-09] [-8.99530003e-27 -3.01167200e-26 -3.38519553e-09] [ 8.99524487e-27 3.01165289e-26 3.38519553e-09] [ 8.41413284e-27 2.81686846e-26 3.16625290e-09] [-8.41371918e-27 -2.81686369e-26 -3.16625290e-09] [ 8.41406389e-27 2.81686846e-26 3.16625290e-09] [-8.41369160e-27 -2.81686846e-26 -3.16625290e-09] [ 8.41385706e-27 2.81687802e-26 3.16625290e-09] [-8.41369160e-27 -2.81686846e-26 -3.16625290e-09]] stress = [-7.63050301e-11 -7.63050301e-11 -6.86911459e-10 2.11994863e-25 -3.53414399e-25 4.88110639e-26] energy per atom = -7.369423254956887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0