element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_oI6_44_a_a_a Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8608', '0.85171165', '0.88876317', '0.0039103766', '0.75166255', '0.27212708'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N'] representative atom coordinates = [[0. 0. 0.00391038] [0. 0. 0.75166255] [0. 0. 0.27212708]] spacegroup = 44 cell = [[4.14, 0, 0], [0, 4.8608, 0], [0, 0, 4.3201]] ========================================= Step Time Energy fmax BFGS: 0 11:15:28 -27.483361 28.0535 BFGS: 1 11:15:28 -29.407971 17.8234 BFGS: 2 11:15:28 -30.242139 0.8080 BFGS: 3 11:15:28 -30.246653 0.6180 BFGS: 4 11:15:28 -30.252057 0.5213 BFGS: 5 11:15:28 -30.267430 0.4777 BFGS: 6 11:15:28 -30.282280 0.4221 BFGS: 7 11:15:28 -30.295642 0.4153 BFGS: 8 11:15:28 -30.307433 0.3959 BFGS: 9 11:15:28 -30.317631 0.3692 BFGS: 10 11:15:28 -30.326310 0.3782 BFGS: 11 11:15:28 -30.333600 0.4017 BFGS: 12 11:15:28 -30.339651 0.4111 BFGS: 13 11:15:28 -30.344617 0.4077 BFGS: 14 11:15:28 -30.348641 0.3925 BFGS: 15 11:15:28 -30.351851 0.3665 BFGS: 16 11:15:28 -30.354360 0.3306 BFGS: 17 11:15:28 -30.356268 0.2855 BFGS: 18 11:15:28 -30.357660 0.2317 BFGS: 19 11:15:28 -30.358613 0.1691 BFGS: 20 11:15:28 -30.359200 0.0970 BFGS: 21 11:15:28 -30.359489 0.0442 BFGS: 22 11:15:28 -30.359600 0.0446 BFGS: 23 11:15:28 -30.359784 0.0616 BFGS: 24 11:15:28 -30.360182 0.1912 BFGS: 25 11:15:28 -30.360693 0.0512 BFGS: 26 11:15:28 -30.361519 0.1549 BFGS: 27 11:15:28 -30.362503 0.1193 BFGS: 28 11:15:28 -30.363805 0.1479 BFGS: 29 11:15:28 -30.365261 0.1203 BFGS: 30 11:15:28 -30.366998 0.1489 BFGS: 31 11:15:28 -30.368739 0.0941 BFGS: 32 11:15:28 -30.370645 0.2024 BFGS: 33 11:15:28 -30.372193 0.0340 BFGS: 34 11:15:28 -30.373769 0.1976 BFGS: 35 11:15:28 -30.374905 0.0825 BFGS: 36 11:15:28 -30.375860 0.2479 BFGS: 37 11:15:28 -30.376397 0.1895 BFGS: 38 11:15:28 -30.376681 0.4014 BFGS: 39 11:15:28 -30.377260 0.3944 BFGS: 40 11:15:28 -30.377902 0.3589 BFGS: 41 11:15:28 -30.378516 0.2592 BFGS: 42 11:15:28 -30.379072 0.1146 BFGS: 43 11:15:28 -30.379531 0.0685 BFGS: 44 11:15:28 -30.379866 0.2790 BFGS: 45 11:15:28 -30.380111 0.4793 BFGS: 46 11:15:28 -30.380405 0.5036 BFGS: 47 11:15:28 -30.380890 0.2414 BFGS: 48 11:15:28 -30.380955 0.1153 BFGS: 49 11:15:28 -30.381000 0.0521 BFGS: 50 11:15:28 -30.381028 0.0008 BFGS: 51 11:15:28 -30.381033 0.0036 BFGS: 52 11:15:28 -30.381033 0.0034 BFGS: 53 11:15:28 -30.381033 0.0006 BFGS: 54 11:15:28 -30.381033 0.0002 BFGS: 55 11:15:28 -30.381033 0.0002 BFGS: 56 11:15:28 -30.381033 0.0008 BFGS: 57 11:15:28 -30.381033 0.0016 BFGS: 58 11:15:29 -30.381033 0.0031 BFGS: 59 11:15:29 -30.381033 0.0053 BFGS: 60 11:15:29 -30.381033 0.0083 BFGS: 61 11:15:29 -30.381033 0.0112 BFGS: 62 11:15:29 -30.381034 0.0110 BFGS: 63 11:15:29 -30.381035 0.0058 BFGS: 64 11:15:29 -30.381035 0.0014 BFGS: 65 11:15:29 -30.381036 0.0002 BFGS: 66 11:15:29 -30.381036 0.0000 BFGS: 67 11:15:29 -30.381036 0.0000 BFGS: 68 11:15:29 -30.381036 0.0000 BFGS: 69 11:15:29 -30.381036 0.0000 BFGS: 70 11:15:29 -30.381036 0.0000 Minimization converged after 70 steps. Maximum force component: 3.6126181623473007e-09 eV/Angstrom Maximum stress component: 3.215279422696781e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'N', 'N'] basis = [[0. 0. 0.0092117 ] [0.5 0.5 0.5092117 ] [0. 0. 0.79262791] [0.5 0.5 0.29262791] [0. 0. 0.2258604 ] [0.5 0.5 0.7258604 ]] cellpar = Cell([3.7489148171180067, 4.445893861809077, 5.055495518336638]) forces = [[ 0.00000000e+00 0.00000000e+00 3.61261816e-09] [ 0.00000000e+00 0.00000000e+00 3.61261816e-09] [ 0.00000000e+00 0.00000000e+00 -2.55089471e-09] [ 0.00000000e+00 0.00000000e+00 -2.55089471e-09] [ 0.00000000e+00 0.00000000e+00 -1.06171554e-09] [ 0.00000000e+00 0.00000000e+00 -1.06171554e-09]] stress = [ 3.47413379e-12 5.12832576e-12 -3.21527942e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.994351176871759 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0