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 16:29:12 -106.576249 3.6541 BFGS: 1 16:29:12 -107.779660 2.9539 BFGS: 2 16:29:12 -108.974349 3.3272 BFGS: 3 16:29:12 -110.370087 3.7504 BFGS: 4 16:29:12 -111.893991 3.8841 BFGS: 5 16:29:12 -113.404009 3.6422 BFGS: 6 16:29:12 -114.738408 3.0096 BFGS: 7 16:29:12 -115.826730 2.4717 BFGS: 8 16:29:12 -116.755824 2.1463 BFGS: 9 16:29:12 -117.535653 1.7281 BFGS: 10 16:29:12 -118.106237 1.1564 BFGS: 11 16:29:12 -118.399850 0.4476 BFGS: 12 16:29:12 -118.428729 0.1951 BFGS: 13 16:29:12 -118.430331 0.1949 BFGS: 14 16:29:12 -118.432815 0.1931 BFGS: 15 16:29:12 -118.433927 0.1818 BFGS: 16 16:29:12 -118.437527 0.1356 BFGS: 17 16:29:12 -118.440080 0.1210 BFGS: 18 16:29:12 -118.441458 0.1244 BFGS: 19 16:29:12 -118.441847 0.1133 BFGS: 20 16:29:12 -118.442241 0.0979 BFGS: 21 16:29:12 -118.443059 0.0779 BFGS: 22 16:29:12 -118.444244 0.0930 BFGS: 23 16:29:12 -118.445214 0.0613 BFGS: 24 16:29:12 -118.445497 0.0171 BFGS: 25 16:29:12 -118.445528 0.0019 BFGS: 26 16:29:12 -118.445528 0.0001 BFGS: 27 16:29:12 -118.445528 0.0000 BFGS: 28 16:29:12 -118.445528 0.0000 BFGS: 29 16:29:12 -118.445528 0.0000 BFGS: 30 16:29:12 -118.445528 0.0000 Minimization converged after 30 steps. Maximum force component: 1.529718199333452e-09 eV/Angstrom Maximum stress component: 3.38310335204389e-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([[4.912370842238776, -1.245415429930032e-37, 0.0], [6.240724672444313e-38, 5.559481739973239, 0.0], [0.0, 0.0, 4.254237942219088]]) forces = [[ 4.84397164e-31 2.19282890e-30 -1.52971820e-09] [-8.47695036e-31 2.14913025e-68 -1.52971820e-09] [ 1.21099291e-30 1.09641445e-30 1.52971820e-09] [ 4.84397164e-31 -1.09641445e-30 1.52971820e-09] [-4.84397164e-31 1.22807443e-68 1.52971820e-09] [-1.23076593e-68 -1.09641445e-30 1.52971820e-09] [-2.46153186e-68 -2.19282890e-30 -1.52971820e-09] [-2.66418440e-30 2.19282890e-30 -1.52971820e-09] [ 2.42198582e-31 1.33152797e-09 7.90239294e-10] [-3.02748227e-31 -1.33152797e-09 7.90239294e-10] [ 2.42198582e-31 1.33152797e-09 -7.90239294e-10] [ 6.05496455e-32 -1.33152797e-09 -7.90239294e-10] [ 2.42198582e-31 1.33152797e-09 7.90239294e-10] [-2.42198582e-31 -1.33152797e-09 7.90239294e-10] [ 2.42198582e-31 1.33152797e-09 -7.90239294e-10] [-1.49468958e-47 -1.33152797e-09 -7.90239294e-10]] stress = [-3.38310335e-11 7.23148967e-21 7.70926791e-12 0.00000000e+00 0.00000000e+00 4.20334976e-43] energy per atom = -7.40284552310675 =============================================== ==== 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 16:29:17 -96.696679 11.0431 BFGS: 1 16:29:17 -101.374184 2.9725 BFGS: 2 16:29:17 -102.148339 1.3593 BFGS: 3 16:29:17 -102.559485 1.2493 BFGS: 4 16:29:17 -102.625202 1.2220 BFGS: 5 16:29:17 -102.710385 1.1350 BFGS: 6 16:29:17 -102.789854 1.1007 BFGS: 7 16:29:17 -102.868457 1.0512 BFGS: 8 16:29:17 -102.945904 0.9909 BFGS: 9 16:29:17 -103.020823 0.9218 BFGS: 10 16:29:17 -103.091445 0.8451 BFGS: 11 16:29:17 -103.154132 0.7638 BFGS: 12 16:29:17 -103.206996 0.6797 BFGS: 13 16:29:17 -103.249220 0.5941 BFGS: 14 16:29:17 -103.280489 0.5082 BFGS: 15 16:29:17 -103.301246 0.4230 BFGS: 16 16:29:17 -103.313285 0.3438 BFGS: 17 16:29:17 -103.320478 0.4235 BFGS: 18 16:29:17 -103.329484 0.4659 BFGS: 19 16:29:17 -103.342127 0.4775 BFGS: 20 16:29:17 -103.357152 0.4654 BFGS: 21 16:29:18 -103.373693 0.4360 BFGS: 22 16:29:18 -103.390815 0.3934 BFGS: 23 16:29:18 -103.407479 0.3318 BFGS: 24 16:29:18 -103.422400 0.2763 BFGS: 25 16:29:18 -103.435302 0.2125 BFGS: 26 16:29:18 -103.445273 0.1421 BFGS: 27 16:29:18 -103.451478 0.0805 BFGS: 28 16:29:18 -103.453113 0.0235 BFGS: 29 16:29:18 -103.453148 0.0128 BFGS: 30 16:29:18 -103.453165 0.0007 BFGS: 31 16:29:18 -103.453165 0.0003 BFGS: 32 16:29:18 -103.453165 0.0001 BFGS: 33 16:29:18 -103.453165 0.0000 BFGS: 34 16:29:18 -103.453165 0.0000 BFGS: 35 16:29:18 -103.453165 0.0000 BFGS: 36 16:29:18 -103.453165 0.0000 BFGS: 37 16:29:18 -103.453165 0.0000 BFGS: 38 16:29:18 -103.453165 0.0000 BFGS: 39 16:29:18 -103.453165 0.0000 BFGS: 40 16:29:18 -103.453165 0.0000 BFGS: 41 16:29:18 -103.453165 0.0000 Minimization converged after 41 steps. Maximum force component: 3.789567937229066e-09 eV/Angstrom Maximum stress component: 4.0567277827894954e-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([[4.797542362458593, -7.050598539958096e-37, 0.0], [-6.574318142395058e-38, 5.070006026855084, 0.0], [0.0, 0.0, 6.777803366988662]]) forces = [[ 3.31151941e-30 -4.99941193e-31 2.65489690e-09] [-1.77402826e-31 4.99941193e-31 2.65489690e-09] [ 5.91342752e-31 -8.69053367e-68 -2.65489690e-09] [-3.31151941e-30 3.74955895e-31 -2.65489690e-09] [-1.77402826e-30 -7.49911789e-31 -2.65489690e-09] [-1.41922260e-30 4.99941193e-31 -2.65489690e-09] [ 4.73074201e-31 2.49970596e-31 2.65489690e-09] [ 2.24710246e-30 -2.49970596e-31 2.65489690e-09] [ 4.91396363e-47 -3.78956794e-09 -1.51878268e-09] [-4.91396363e-47 3.78956794e-09 -1.51878268e-09] [-1.18268550e-31 -3.78956794e-09 1.51878268e-09] [ 1.18268550e-31 3.78956794e-09 1.51878268e-09] [ 4.91396363e-47 -3.78956794e-09 -1.51878268e-09] [-4.91396363e-47 3.78956794e-09 -1.51878268e-09] [ 4.91396363e-47 -3.78956794e-09 1.51878268e-09] [-4.91396363e-47 3.78956794e-09 1.51878268e-09]] stress = [-4.05672778e-10 5.33788029e-11 -1.87741129e-10 0.00000000e+00 0.00000000e+00 -6.03341137e-48] energy per atom = -6.465822830362813 =============================================== 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