element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:23:43 -118.714959 7.794693 BFGS: 1 16:23:44 -120.977724 9.242693 BFGS: 2 16:23:44 -122.543939 6.744849 BFGS: 3 16:23:44 -122.893963 5.758243 BFGS: 4 16:23:45 -123.335764 3.728838 BFGS: 5 16:23:45 -121.726997 6.795692 BFGS: 6 16:23:46 -123.265747 4.042812 BFGS: 7 16:23:46 -122.175976 8.514395 BFGS: 8 16:23:47 -123.397463 2.926164 BFGS: 9 16:23:48 -123.299923 3.933902 BFGS: 10 16:23:49 -123.441306 0.637608 BFGS: 11 16:23:49 -123.445250 0.789157 BFGS: 12 16:23:50 -123.448696 0.337235 BFGS: 13 16:23:50 -123.451572 0.261473 BFGS: 14 16:23:50 -123.455142 0.509195 BFGS: 15 16:23:50 -123.463343 0.813542 BFGS: 16 16:23:50 -123.472353 0.837114 BFGS: 17 16:23:50 -123.480821 0.608576 BFGS: 18 16:23:50 -123.486112 0.158405 BFGS: 19 16:23:50 -123.486649 0.048806 BFGS: 20 16:23:50 -123.486793 0.032221 BFGS: 21 16:23:50 -123.486813 0.021523 BFGS: 22 16:23:51 -123.486847 0.016545 BFGS: 23 16:23:51 -123.486882 0.039943 BFGS: 24 16:23:52 -123.486937 0.053640 BFGS: 25 16:23:52 -123.486985 0.039230 BFGS: 26 16:23:52 -123.487012 0.012985 BFGS: 27 16:23:52 -123.487022 0.007839 BFGS: 28 16:23:52 -123.487024 0.008619 BFGS: 29 16:23:53 -123.487025 0.003713 BFGS: 30 16:23:53 -123.487025 0.000563 BFGS: 31 16:23:53 -123.487025 0.000065 BFGS: 32 16:23:54 -123.487025 0.000072 BFGS: 33 16:23:54 -123.487025 0.000072 BFGS: 34 16:23:55 -123.487025 0.000075 BFGS: 35 16:23:55 -123.487025 0.000122 BFGS: 36 16:23:56 -123.487025 0.000109 BFGS: 37 16:23:56 -123.487025 0.000048 BFGS: 38 16:23:56 -123.487025 0.000006 BFGS: 39 16:23:57 -123.487025 0.000000 BFGS: 40 16:23:57 -123.487025 0.000000 BFGS: 41 16:23:57 -123.487025 0.000000 BFGS: 42 16:23:58 -123.487025 0.000000 BFGS: 43 16:23:58 -123.487025 0.000000 Minimization converged after 43 steps. Maximum force component: 3.5106910713847045e-09 eV/Angstrom Maximum stress component: 1.534821522199861e-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'] basis = [[5.32529346e-02 1.22905943e-35 1.32690244e-01] [9.46747065e-01 2.86780534e-35 8.67309756e-01] [5.53252935e-01 5.00000000e-01 1.32690244e-01] [4.46747065e-01 5.00000000e-01 8.67309756e-01] [5.56044850e-01 2.39959222e-35 3.47268267e-01] [4.43955150e-01 0.00000000e+00 6.52731733e-01] [5.60448498e-02 5.00000000e-01 3.47268267e-01] [9.43955150e-01 5.00000000e-01 6.52731733e-01] [2.11351434e-01 0.00000000e+00 9.40989966e-01] [7.88648566e-01 2.76172581e-35 5.90100343e-02] [7.11351434e-01 5.00000000e-01 9.40989966e-01] [2.88648566e-01 5.00000000e-01 5.90100343e-02] [7.23406747e-01 0.00000000e+00 4.19733594e-01] [2.76593253e-01 1.46316599e-36 5.80266406e-01] [2.23406747e-01 5.00000000e-01 4.19733594e-01] [7.76593253e-01 5.00000000e-01 5.80266406e-01]] cellpar = Cell([[9.129821390631072, -1.716035757622387e-23, -0.048604728293802454], [-2.960500327954899e-23, 2.570851118083874, 5.904468321329971e-21], [0.4825692923343228, 9.684139748235157e-21, 4.164428026220603]]) forces = [[-1.62719735e-09 -6.29248432e-30 -2.68636438e-09] [ 1.62719735e-09 6.38754888e-30 2.68636438e-09] [-1.62719735e-09 -6.32417250e-30 -2.68636438e-09] [ 1.62719735e-09 6.38754888e-30 2.68636438e-09] [-1.57285239e-09 -2.94385871e-30 -1.25949546e-09] [ 1.57285239e-09 2.94385871e-30 1.25949546e-09] [-1.57285239e-09 -2.94385871e-30 -1.25949546e-09] [ 1.57285239e-09 2.94385871e-30 1.25949546e-09] [-1.21949210e-09 8.14684535e-30 3.51069107e-09] [ 1.21949210e-09 -8.14684535e-30 -3.51069107e-09] [-1.21949210e-09 8.14684535e-30 3.51069107e-09] [ 1.21949210e-09 -8.14684535e-30 -3.51069107e-09] [-4.63650268e-10 1.99414889e-30 8.05541690e-10] [ 4.63650268e-10 -1.99414889e-30 -8.05541690e-10] [-4.63650268e-10 1.93077251e-30 8.05541690e-10] [ 4.63650268e-10 -1.86739614e-30 -8.05541690e-10]] stress = [-3.18178710e-11 -5.04121334e-11 -1.53482152e-10 2.35529374e-34 2.17146618e-11 -3.18771641e-34] energy per atom = -7.620262824887208 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0