element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:38:32 -106.576249 3.654114 BFGS: 1 16:38:32 -107.779660 2.953888 BFGS: 2 16:38:33 -108.974349 3.327184 BFGS: 3 16:38:33 -110.370087 3.750359 BFGS: 4 16:38:34 -111.893991 3.884104 BFGS: 5 16:38:34 -113.404009 3.642175 BFGS: 6 16:38:34 -114.738408 3.009621 BFGS: 7 16:38:35 -115.826730 2.471701 BFGS: 8 16:38:35 -116.755824 2.146342 BFGS: 9 16:38:36 -117.535653 1.728080 BFGS: 10 16:38:36 -118.106237 1.156425 BFGS: 11 16:38:36 -118.399850 0.447550 BFGS: 12 16:38:36 -118.428729 0.195051 BFGS: 13 16:38:36 -118.430331 0.194875 BFGS: 14 16:38:36 -118.432815 0.193071 BFGS: 15 16:38:36 -118.433927 0.181775 BFGS: 16 16:38:36 -118.437527 0.135635 BFGS: 17 16:38:36 -118.440080 0.120969 BFGS: 18 16:38:36 -118.441458 0.124424 BFGS: 19 16:38:36 -118.441847 0.113283 BFGS: 20 16:38:36 -118.442241 0.097856 BFGS: 21 16:38:36 -118.443059 0.077918 BFGS: 22 16:38:37 -118.444244 0.092969 BFGS: 23 16:38:37 -118.445214 0.061322 BFGS: 24 16:38:38 -118.445497 0.017076 BFGS: 25 16:38:38 -118.445528 0.001887 BFGS: 26 16:38:39 -118.445528 0.000094 BFGS: 27 16:38:39 -118.445528 0.000008 BFGS: 28 16:38:39 -118.445528 0.000000 BFGS: 29 16:38:40 -118.445528 0.000000 BFGS: 30 16:38:40 -118.445528 0.000000 Minimization converged after 30 steps. Maximum force component: 1.5297265017200083e-09 eV/Angstrom Maximum stress component: 3.382854139123504e-11 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 = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.9123708422387775, -6.355966779242217e-37, 0.0], [4.344530762878384e-36, 5.55948173997324, 0.0], [0.0, 0.0, 4.254237942219088]]) forces = [[-6.66046100e-31 2.74103612e-30 -1.52972650e-09] [-4.84397164e-31 6.26746713e-68 -1.52972650e-09] [-1.45319149e-30 -1.09641445e-30 1.52972650e-09] [ 1.08989362e-30 1.09641445e-30 1.52972650e-09] [ 0.00000000e+00 0.00000000e+00 1.52972650e-09] [-8.47695036e-31 2.74103612e-31 1.52972650e-09] [-9.99069150e-31 1.09641445e-30 -1.52972650e-09] [ 1.92781714e-66 2.46693251e-30 -1.52972650e-09] [-2.42198582e-31 1.33152328e-09 7.90277573e-10] [-1.04053654e-45 -1.33152328e-09 7.90277573e-10] [ 1.04053654e-45 1.33152328e-09 -7.90277573e-10] [ 6.05496455e-32 -1.33152328e-09 -7.90277573e-10] [-1.21099291e-31 1.33152328e-09 7.90277573e-10] [-1.04053654e-45 -1.33152328e-09 7.90277573e-10] [ 1.04053654e-45 1.33152328e-09 -7.90277573e-10] [ 1.21099291e-31 -1.33152328e-09 -7.90277573e-10]] stress = [-3.38285414e-11 7.23143048e-21 7.70954407e-12 0.00000000e+00 0.00000000e+00 4.20361032e-43] energy per atom = -7.402845523106751 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:38:48 -96.696679 11.043092 BFGS: 1 16:38:48 -101.374184 2.972481 BFGS: 2 16:38:49 -102.148339 1.359322 BFGS: 3 16:38:49 -102.559485 1.249264 BFGS: 4 16:38:50 -102.625202 1.222020 BFGS: 5 16:38:50 -102.710385 1.134990 BFGS: 6 16:38:51 -102.789854 1.100659 BFGS: 7 16:38:51 -102.868457 1.051170 BFGS: 8 16:38:52 -102.945904 0.990860 BFGS: 9 16:38:52 -103.020823 0.921818 BFGS: 10 16:38:53 -103.091445 0.845098 BFGS: 11 16:38:53 -103.154132 0.763753 BFGS: 12 16:38:53 -103.206996 0.679680 BFGS: 13 16:38:54 -103.249220 0.594062 BFGS: 14 16:38:54 -103.280489 0.508187 BFGS: 15 16:38:55 -103.301246 0.423043 BFGS: 16 16:38:55 -103.313285 0.343774 BFGS: 17 16:38:56 -103.320478 0.423479 BFGS: 18 16:38:56 -103.329484 0.465862 BFGS: 19 16:38:57 -103.342127 0.477499 BFGS: 20 16:38:57 -103.357152 0.465373 BFGS: 21 16:38:58 -103.373693 0.435995 BFGS: 22 16:38:58 -103.390815 0.393401 BFGS: 23 16:38:59 -103.407479 0.331798 BFGS: 24 16:38:59 -103.422400 0.276251 BFGS: 25 16:39:00 -103.435302 0.212527 BFGS: 26 16:39:00 -103.445273 0.142122 BFGS: 27 16:39:01 -103.451478 0.080503 BFGS: 28 16:39:01 -103.453113 0.023483 BFGS: 29 16:39:02 -103.453148 0.012775 BFGS: 30 16:39:02 -103.453165 0.000675 BFGS: 31 16:39:03 -103.453165 0.000278 BFGS: 32 16:39:03 -103.453165 0.000122 BFGS: 33 16:39:04 -103.453165 0.000045 BFGS: 34 16:39:04 -103.453165 0.000012 BFGS: 35 16:39:05 -103.453165 0.000004 BFGS: 36 16:39:05 -103.453165 0.000001 BFGS: 37 16:39:06 -103.453165 0.000000 BFGS: 38 16:39:06 -103.453165 0.000000 BFGS: 39 16:39:07 -103.453165 0.000000 BFGS: 40 16:39:08 -103.453165 0.000000 BFGS: 41 16:39:08 -103.453165 0.000000 Minimization converged after 41 steps. Maximum force component: 3.789559745864812e-09 eV/Angstrom Maximum stress component: 4.056738254661651e-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 = [[2.50000000e-01 2.50000000e-01 1.00777253e-01] [7.50000000e-01 7.50000000e-01 1.00777253e-01] [7.50000000e-01 2.50000000e-01 8.99222747e-01] [2.50000000e-01 7.50000000e-01 8.99222747e-01] [7.50000000e-01 7.50000000e-01 8.99222747e-01] [2.50000000e-01 2.50000000e-01 8.99222747e-01] [2.50000000e-01 7.50000000e-01 1.00777253e-01] [7.50000000e-01 2.50000000e-01 1.00777253e-01] [9.03851199e-17 1.48407295e-01 8.00324331e-01] [9.03851199e-17 8.51592705e-01 8.00324331e-01] [9.03851199e-17 1.48407295e-01 1.99675669e-01] [9.03851199e-17 8.51592705e-01 1.99675669e-01] [5.00000000e-01 6.48407295e-01 8.00324331e-01] [5.00000000e-01 3.51592705e-01 8.00324331e-01] [5.00000000e-01 6.48407295e-01 1.99675669e-01] [5.00000000e-01 3.51592705e-01 1.99675669e-01]] cellpar = Cell([[4.797542362458591, -1.5616210734678965e-36, 0.0], [7.4183475648119385e-37, 5.070006026855084, 0.0], [0.0, 0.0, 6.777803366988656]]) forces = [[-1.05153922e-67 -7.18665465e-31 2.65489460e-09] [-2.83844521e-30 4.37448544e-31 2.65489460e-09] [ 2.92714662e-30 -4.99941193e-31 -2.65489460e-09] [-2.83844521e-30 -3.12463246e-31 -2.65489460e-09] [-1.18268550e-30 -1.24985298e-31 -2.65489460e-09] [ 1.89229681e-30 -1.87477947e-31 -2.65489460e-09] [-2.83844521e-30 -7.49911789e-31 2.65489460e-09] [ 1.30095405e-30 1.49982358e-30 2.65489460e-09] [-5.54482010e-46 -3.78955975e-09 -1.51873955e-09] [ 5.54482010e-46 3.78955975e-09 -1.51873955e-09] [-5.54482010e-46 -3.78955975e-09 1.51873955e-09] [ 5.54482010e-46 3.78955975e-09 1.51873955e-09] [-5.54482010e-46 -3.78955975e-09 -1.51873955e-09] [ 5.54482010e-46 3.78955975e-09 -1.51873955e-09] [-5.54482010e-46 -3.78955975e-09 1.51873955e-09] [ 5.54482010e-46 3.78955975e-09 1.51873955e-09]] stress = [-4.05673825e-10 5.33784483e-11 -1.87738349e-10 0.00000000e+00 0.00000000e+00 5.06749310e-34] energy per atom = -6.465822830362814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1