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 10:44:39 -309.414418 0.360874 BFGS: 1 10:44:41 -309.442320 0.360891 BFGS: 2 10:44:42 -309.454731 0.350019 BFGS: 3 10:44:44 -309.458062 0.342606 BFGS: 4 10:44:45 -309.465805 0.312910 BFGS: 5 10:44:46 -309.475083 0.266048 BFGS: 6 10:44:48 -309.485772 0.237908 BFGS: 7 10:44:49 -309.495905 0.223229 BFGS: 8 10:44:50 -309.504472 0.143670 BFGS: 9 10:44:52 -309.510024 0.071540 BFGS: 10 10:44:53 -309.511821 0.062494 BFGS: 11 10:44:55 -309.514138 0.059239 BFGS: 12 10:44:56 -309.515297 0.054933 BFGS: 13 10:44:57 -309.515656 0.017333 BFGS: 14 10:44:58 -309.515693 0.009661 BFGS: 15 10:44:59 -309.515699 0.009253 BFGS: 16 10:45:01 -309.515704 0.008745 BFGS: 17 10:45:02 -309.515719 0.006944 BFGS: 18 10:45:03 -309.515742 0.005965 BFGS: 19 10:45:04 -309.515766 0.005412 BFGS: 20 10:45:05 -309.515775 0.002145 BFGS: 21 10:45:06 -309.515777 0.000710 BFGS: 22 10:45:07 -309.515777 0.000254 BFGS: 23 10:45:09 -309.515777 0.000019 BFGS: 24 10:45:10 -309.515777 0.000010 BFGS: 25 10:45:11 -309.515777 0.000000 BFGS: 26 10:45:12 -309.515777 0.000000 Minimization converged after 26 steps. Maximum force component: 5.073743153092495e-09 eV/Angstrom Maximum stress component: 6.869143988533529e-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 = [[3.70931596e-31 7.12480972e-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] [5.17193905e-31 9.95211516e-31 6.72618877e-01] [0.00000000e+00 4.63678093e-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] [4.57265908e-31 9.04737742e-31 7.08332283e-01] [0.00000000e+00 4.07131984e-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] [5.70709717e-31 1.06306685e-30 7.67858790e-01] [0.00000000e+00 3.73204318e-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] [5.73740014e-31 1.10830373e-30 8.03572193e-01] [0.00000000e+00 2.99694377e-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] [7.35451007e-31 1.40234350e-30 9.10713441e-01] [0.00000000e+00 1.30056050e-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] [7.01523341e-31 1.33448817e-30 9.46428819e-01] [0.00000000e+00 8.34055106e-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([[2.5170225302148768, -4.416381812064858e-19, 6.677670815240643e-18], [-1.2585112651074384, 2.1798054530638673, 1.6027748181043502e-17], [1.146803544609217e-16, 3.8396269670593817e-16, 43.1583763716482]]) forces = [[ 1.32930142e-26 4.45064141e-26 5.00262256e-09] [-1.32931796e-26 -4.45061275e-26 -5.00262256e-09] [ 1.32931245e-26 4.45064141e-26 5.00262256e-09] [-1.32931452e-26 -4.45062231e-26 -5.00262256e-09] [ 1.32931796e-26 4.45063186e-26 5.00262256e-09] [-1.32930969e-26 -4.45061275e-26 -5.00262256e-09] [-9.19966156e-27 -3.08016609e-26 -3.46218444e-09] [ 9.19962709e-27 3.08017087e-26 3.46218444e-09] [-9.19973826e-27 -3.08016132e-26 -3.46218444e-09] [ 9.19965467e-27 3.08016609e-26 3.46218444e-09] [-9.19973740e-27 -3.08016132e-26 -3.46218444e-09] [ 9.19957194e-27 3.08017087e-26 3.46218444e-09] [ 3.25549439e-27 1.08971625e-26 1.22491152e-09] [-3.25515657e-27 -1.08971625e-26 -1.22491152e-09] [ 3.25538408e-27 1.08971625e-26 1.22491152e-09] [-3.25527377e-27 -1.08971625e-26 -1.22491152e-09] [ 3.25548061e-27 1.08972819e-26 1.22491152e-09] [-3.25516346e-27 -1.08972580e-26 -1.22491152e-09] [-1.34820508e-26 -4.51392409e-26 -5.07374315e-09] [ 1.34819405e-26 4.51390499e-26 5.07374315e-09] [-1.34824369e-26 -4.51391454e-26 -5.07374315e-09] [ 1.34818302e-26 4.51388588e-26 5.07374315e-09] [-1.34824369e-26 -4.51389543e-26 -5.07374315e-09] [ 1.34819957e-26 4.51391454e-26 5.07374315e-09] [-2.39669987e-27 -8.02372154e-27 -9.01897294e-10] [ 2.39657491e-27 8.02381707e-27 9.01897294e-10] [-2.39640944e-27 -8.02372154e-27 -9.01897294e-10] [ 2.39657491e-27 8.02353048e-27 9.01897294e-10] [-2.39674037e-27 -8.02381707e-27 -9.01897294e-10] [ 2.39651975e-27 8.02381707e-27 9.01897294e-10] [-8.99496746e-27 -3.01185804e-26 -3.38534003e-09] [ 8.99474684e-27 3.01181982e-26 3.38534003e-09] [-8.99496746e-27 -3.01185804e-26 -3.38534003e-09] [ 8.99496746e-27 3.01181982e-26 3.38534003e-09] [-8.99535355e-27 -3.01184848e-26 -3.38534003e-09] [ 8.99496746e-27 3.01181982e-26 3.38534003e-09] [ 8.41241081e-27 2.81669436e-26 3.16603019e-09] [-8.41243839e-27 -2.81670869e-26 -3.16603019e-09] [ 8.41254870e-27 2.81668958e-26 3.16603019e-09] [-8.41243839e-27 -2.81669913e-26 -3.16603019e-09] [ 8.41254870e-27 2.81669913e-26 3.16603019e-09] [-8.41232808e-27 -2.81673735e-26 -3.16603019e-09]] stress = [-7.63070985e-11 -7.63070985e-11 -6.86914399e-10 2.11995797e-25 -3.53415925e-25 3.61070146e-26] energy per atom = -7.36942325495684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0