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_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_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 15:49:37 -339.294577 13.5921 BFGS: 1 15:49:38 -341.350202 13.5409 BFGS: 2 15:49:38 -343.413147 13.5756 BFGS: 3 15:49:38 -345.364047 13.5397 BFGS: 4 15:49:39 -347.401033 13.6432 BFGS: 5 15:49:40 -349.538759 13.9948 BFGS: 6 15:49:41 -351.520640 14.0498 BFGS: 7 15:49:41 -353.608374 13.7882 BFGS: 8 15:49:42 -355.623032 12.4588 BFGS: 9 15:49:43 -357.475615 9.8908 BFGS: 10 15:49:44 -359.036958 6.0425 BFGS: 11 15:49:44 -358.894429 5.5654 BFGS: 12 15:49:45 -359.507764 2.5257 BFGS: 13 15:49:45 -359.293371 5.0666 BFGS: 14 15:49:46 -359.688772 1.1218 BFGS: 15 15:49:46 -359.705264 0.8967 BFGS: 16 15:49:47 -359.715869 0.5342 BFGS: 17 15:49:47 -359.721291 0.2954 BFGS: 18 15:49:48 -359.722418 0.2770 BFGS: 19 15:49:48 -359.723470 0.2852 BFGS: 20 15:49:49 -359.723872 0.2548 BFGS: 21 15:49:49 -359.724124 0.2180 BFGS: 22 15:49:50 -359.724433 0.1858 BFGS: 23 15:49:50 -359.724946 0.2146 BFGS: 24 15:49:50 -359.725942 0.2259 BFGS: 25 15:49:51 -359.727568 0.2333 BFGS: 26 15:49:51 -359.729514 0.2319 BFGS: 27 15:49:52 -359.730788 0.1331 BFGS: 28 15:49:52 -359.731140 0.0408 BFGS: 29 15:49:52 -359.731181 0.0393 BFGS: 30 15:49:53 -359.731186 0.0386 BFGS: 31 15:49:53 -359.731189 0.0367 BFGS: 32 15:49:53 -359.731190 0.0347 BFGS: 33 15:49:54 -359.731190 0.0342 BFGS: 34 15:49:54 -359.731191 0.0339 BFGS: 35 15:49:55 -359.731192 0.0344 BFGS: 36 15:49:55 -359.731194 0.0354 BFGS: 37 15:49:56 -359.731199 0.0359 BFGS: 38 15:49:56 -359.731212 0.0347 BFGS: 39 15:49:56 -359.731236 0.0392 BFGS: 40 15:49:57 -359.731269 0.0345 BFGS: 41 15:49:57 -359.731293 0.0177 BFGS: 42 15:49:58 -359.731300 0.0037 BFGS: 43 15:49:58 -359.731300 0.0008 BFGS: 44 15:49:59 -359.731300 0.0004 BFGS: 45 15:49:59 -359.731300 0.0001 BFGS: 46 15:49:59 -359.731300 0.0000 BFGS: 47 15:50:00 -359.731300 0.0000 BFGS: 48 15:50:00 -359.731300 0.0000 BFGS: 49 15:50:01 -359.731300 0.0000 BFGS: 50 15:50:01 -359.731300 0.0000 Minimization converged after 50 steps. Maximum force component: 9.253879899802234e-09 eV/Angstrom Maximum stress component: 1.1219460440949692e-09 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 = [[6.98012804e-31 9.33876563e-31 5.17844059e-01] [0.00000000e+00 1.01663372e-16 4.82155941e-01] [6.66666667e-01 3.33333333e-01 8.51177393e-01] [6.66666667e-01 3.33333333e-01 8.15489274e-01] [3.33333333e-01 6.66666667e-01 1.84510726e-01] [3.33333333e-01 6.66666667e-01 1.48822607e-01] [5.27685858e-31 9.78346876e-31 6.72628733e-01] [0.00000000e+00 4.00232813e-31 3.27371267e-01] [6.66666667e-01 3.33333333e-01 5.96206677e-03] [6.66666667e-01 3.33333333e-01 6.60704600e-01] [3.33333333e-01 6.66666667e-01 3.39295400e-01] [3.33333333e-01 6.66666667e-01 9.94037933e-01] [9.24725847e-31 1.15622813e-30 7.08314828e-01] [0.00000000e+00 4.66938282e-31 2.91685172e-01] [6.66666667e-01 3.33333333e-01 4.16481618e-02] [6.66666667e-01 3.33333333e-01 6.25018505e-01] [3.33333333e-01 6.66666667e-01 3.74981495e-01] [3.33333333e-01 6.66666667e-01 9.58351838e-01] [1.16771615e-30 1.33410938e-30 7.67879835e-01] [0.00000000e+00 3.33527344e-31 2.32120165e-01] [6.66666667e-01 3.33333333e-01 1.01213168e-01] [6.66666667e-01 3.33333333e-01 5.65453499e-01] [3.33333333e-01 6.66666667e-01 4.34546501e-01] [3.33333333e-01 6.66666667e-01 8.98786832e-01] [8.59616790e-31 1.33410938e-30 8.03566491e-01] [0.00000000e+00 3.11292188e-31 1.96433509e-01] [6.66666667e-01 3.33333333e-01 1.36899824e-01] [6.66666667e-01 3.33333333e-01 5.29766843e-01] [3.33333333e-01 6.66666667e-01 4.70233157e-01] [3.33333333e-01 6.66666667e-01 8.63100176e-01] [1.00175069e-30 1.15622813e-30 9.10731824e-01] [0.00000000e+00 1.33410938e-31 8.92681764e-02] [6.66666667e-01 3.33333333e-01 2.44065157e-01] [6.66666667e-01 3.33333333e-01 4.22601510e-01] [3.33333333e-01 6.66666667e-01 5.77398490e-01] [3.33333333e-01 6.66666667e-01 7.55934843e-01] [1.76051107e-30 2.13457500e-30 9.46406568e-01] [0.00000000e+00 1.11175781e-31 5.35934316e-02] [6.66666667e-01 3.33333333e-01 2.79739902e-01] [6.66666667e-01 3.33333333e-01 3.86926765e-01] [3.33333333e-01 6.66666667e-01 6.13073235e-01] [3.33333333e-01 6.66666667e-01 7.20260098e-01]] cellpar = Cell([[2.5604106981362937, 6.892974655133188e-18, 3.8789243228782625e-17], [-1.2802053490681469, 2.2173807087074806, 5.514158656443045e-17], [6.733359891332088e-16, 1.4888311920658827e-15, 43.968453354326165]]) forces = [[ 1.11667222e-26 2.46910377e-26 7.29180543e-10] [-1.11667783e-26 -2.46909405e-26 -7.29180543e-10] [ 1.11667222e-26 2.46910377e-26 7.29180543e-10] [-1.11667222e-26 -2.46910377e-26 -7.29180543e-10] [ 1.11666099e-26 2.46910377e-26 7.29180543e-10] [-1.11667222e-26 -2.46910377e-26 -7.29180543e-10] [ 1.38977822e-26 3.07308906e-26 9.07539180e-10] [-1.38975578e-26 -3.07306962e-26 -9.07539180e-10] [ 1.38980067e-26 3.07306962e-26 9.07539180e-10] [-1.38974456e-26 -3.07306962e-26 -9.07539180e-10] [ 1.38979506e-26 3.07307934e-26 9.07539180e-10] [-1.38976700e-26 -3.07308906e-26 -9.07539180e-10] [-5.87189569e-26 -1.29833204e-25 -3.83427386e-09] [ 5.87187886e-26 1.29833301e-25 3.83427386e-09] [-5.87191813e-26 -1.29833301e-25 -3.83427386e-09] [ 5.87185641e-26 1.29833301e-25 3.83427386e-09] [-5.87189008e-26 -1.29833106e-25 -3.83427386e-09] [ 5.87187886e-26 1.29833301e-25 3.83427386e-09] [ 1.27936738e-25 2.82883675e-25 8.35418451e-09] [-1.27936962e-25 -2.82884064e-25 -8.35418451e-09] [ 1.27936850e-25 2.82883578e-25 8.35418451e-09] [-1.27937018e-25 -2.82883967e-25 -8.35418451e-09] [ 1.27936794e-25 2.82883578e-25 8.35418451e-09] [-1.27936682e-25 -2.82883967e-25 -8.35418451e-09] [ 1.45803238e-26 3.22389434e-26 9.52086770e-10] [-1.45803238e-26 -3.22389434e-26 -9.52086770e-10] [ 1.45803238e-26 3.22389434e-26 9.52086770e-10] [-1.45803238e-26 -3.22389434e-26 -9.52086770e-10] [ 1.45803238e-26 3.22389434e-26 9.52086770e-10] [-1.45803238e-26 -3.22389434e-26 -9.52086770e-10] [-6.85302996e-26 -1.51528485e-25 -4.47497455e-09] [ 6.85302996e-26 1.51528485e-25 4.47497455e-09] [-6.85305240e-26 -1.51528485e-25 -4.47497455e-09] [ 6.85303557e-26 1.51528583e-25 4.47497455e-09] [-6.85304118e-26 -1.51528485e-25 -4.47497455e-09] [ 6.85304118e-26 1.51528485e-25 4.47497455e-09] [ 1.41714568e-25 3.13348867e-25 9.25387990e-09] [-1.41714568e-25 -3.13348867e-25 -9.25387990e-09] [ 1.41714568e-25 3.13348867e-25 9.25387990e-09] [-1.41714568e-25 -3.13348867e-25 -9.25387990e-09] [ 1.41714512e-25 3.13348964e-25 9.25387990e-09] [-1.41714596e-25 -3.13348818e-25 -9.25387990e-09]] stress = [-1.12194604e-09 -1.12194604e-09 -9.35222643e-10 1.68993816e-24 -2.77545666e-24 -5.66219317e-25] energy per atom = -8.456794925616713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0