element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 16:43:49 -46.853582 8.840751 BFGS: 1 16:43:50 -49.864340 5.854672 BFGS: 2 16:43:50 -51.726222 2.012124 BFGS: 3 16:43:50 -52.128527 2.955250 BFGS: 4 16:43:51 -51.983915 2.431837 BFGS: 5 16:43:52 -52.142547 2.091818 BFGS: 6 16:43:52 -51.049910 3.341760 BFGS: 7 16:43:53 -51.895710 8.505127 BFGS: 8 16:43:53 -52.012744 2.260716 BFGS: 9 16:43:53 -52.133157 2.406574 BFGS: 10 16:43:54 -51.043944 4.132062 BFGS: 11 16:43:54 -52.283809 3.334192 BFGS: 12 16:43:55 -50.122072 6.180789 BFGS: 13 16:43:55 -51.739599 1.717087 BFGS: 14 16:43:56 -52.077077 2.363849 BFGS: 15 16:43:56 -49.346880 5.041082 BFGS: 16 16:43:57 -51.718832 8.011704 BFGS: 17 16:43:57 -50.642067 5.347326 BFGS: 18 16:43:58 -51.634450 1.887203 BFGS: 19 16:43:58 -52.014969 2.115086 BFGS: 20 16:43:59 -49.513659 4.985548 BFGS: 21 16:43:59 -52.131747 5.234301 BFGS: 22 16:43:59 -50.204218 5.655786 BFGS: 23 16:44:00 -51.626510 1.817905 BFGS: 24 16:44:01 -52.109124 2.263485 BFGS: 25 16:44:01 -49.544025 4.497743 BFGS: 26 16:44:02 -51.842783 8.097261 BFGS: 27 16:44:02 -50.645438 4.556968 BFGS: 28 16:44:03 -51.614123 2.352936 BFGS: 29 16:44:03 -52.319908 1.934910 BFGS: 30 16:44:04 -50.225235 3.775383 BFGS: 31 16:44:04 -51.722669 7.899110 BFGS: 32 16:44:04 -51.501497 2.783469 BFGS: 33 16:44:05 -51.766167 1.764093 BFGS: 34 16:44:05 -52.380824 2.043052 BFGS: 35 16:44:06 -52.168783 2.279016 BFGS: 36 16:44:06 -52.386353 2.051025 BFGS: 37 16:44:07 -49.929926 3.784169 BFGS: 38 16:44:07 -51.444670 4.933564 BFGS: 39 16:44:07 -51.344746 2.717000 BFGS: 40 16:44:07 -51.820386 1.753033 BFGS: 41 16:44:08 -50.636995 3.272068 BFGS: 42 16:44:08 -52.324554 2.379012 BFGS: 43 16:44:08 -51.925660 8.628455 BFGS: 44 16:44:08 -52.418272 1.943404 BFGS: 45 16:44:08 -52.462813 1.176247 BFGS: 46 16:44:08 -52.466725 1.426204 BFGS: 47 16:44:08 -52.481062 0.820920 BFGS: 48 16:44:08 -52.483606 0.702578 BFGS: 49 16:44:08 -52.489353 0.500817 BFGS: 50 16:44:08 -52.492062 0.561641 BFGS: 51 16:44:08 -52.493582 0.700607 BFGS: 52 16:44:09 -52.494679 0.784588 BFGS: 53 16:44:09 -52.498726 0.984714 BFGS: 54 16:44:09 -52.507959 1.255418 BFGS: 55 16:44:09 -52.533874 1.686225 BFGS: 56 16:44:09 -52.599937 2.171669 BFGS: 57 16:44:10 -52.674615 2.473352 BFGS: 58 16:44:10 -52.767648 2.540192 BFGS: 59 16:44:10 -52.916607 3.221565 BFGS: 60 16:44:10 -53.030371 3.024367 BFGS: 61 16:44:10 -53.150818 2.912236 BFGS: 62 16:44:11 -53.281873 2.934706 BFGS: 63 16:44:11 -53.424533 3.017045 BFGS: 64 16:44:11 -53.580451 3.109155 BFGS: 65 16:44:11 -53.750121 3.210768 BFGS: 66 16:44:11 -53.884539 3.357225 BFGS: 67 16:44:12 -54.082145 3.481713 BFGS: 68 16:44:12 -54.292971 3.611383 BFGS: 69 16:44:12 -54.526119 3.733013 BFGS: 70 16:44:12 -54.777354 3.847121 BFGS: 71 16:44:13 -55.048344 3.935212 BFGS: 72 16:44:13 -55.337675 3.973400 Minimization stalled after 73 steps. Maximum force component: 2.6498336096829673 eV/Angstrom Maximum stress component: 0.4274194185989787 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.52574857e-01 1.52574857e-01 1.52574857e-01] [8.47425143e-01 8.47425143e-01 1.52574857e-01] [8.47425143e-01 1.52574857e-01 8.47425143e-01] [1.52574857e-01 8.47425143e-01 8.47425143e-01] [6.52574857e-01 6.52574857e-01 6.52574857e-01] [3.47425143e-01 3.47425143e-01 6.52574857e-01] [3.47425143e-01 6.52574857e-01 3.47425143e-01] [6.52574857e-01 3.47425143e-01 3.47425143e-01] [3.07448092e-01 1.25685743e-32 1.79239509e-33] [6.92551908e-01 1.10448189e-32 0.00000000e+00] [1.78573524e-33 3.07448092e-01 1.24295865e-32] [0.00000000e+00 6.92551908e-01 9.97136744e-33] [1.33470703e-32 8.65570090e-34 3.07448092e-01] [1.07855832e-32 0.00000000e+00 6.92551908e-01] [8.07448092e-01 5.00000000e-01 5.00000000e-01] [1.92551908e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.07448092e-01 5.00000000e-01] [5.00000000e-01 1.92551908e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.07448092e-01] [5.00000000e-01 5.00000000e-01 1.92551908e-01]] cellpar = Cell([[5.562605403556727, -1.5841805916126783e-34, -5.8771142341995076e-33], [-1.0312609805065993e-32, 5.562605403556727, -5.484378935768629e-18], [6.0073599996626785e-33, -5.484378935768631e-18, 5.562605403556727]]) forces = [[-1.56212545e+00 -1.56212545e+00 -1.56212545e+00] [ 1.56212545e+00 1.56212545e+00 -1.56212545e+00] [ 1.56212545e+00 -1.56212545e+00 1.56212545e+00] [-1.56212545e+00 1.56212545e+00 1.56212545e+00] [-1.56212545e+00 -1.56212545e+00 -1.56212545e+00] [ 1.56212545e+00 1.56212545e+00 -1.56212545e+00] [ 1.56212545e+00 -1.56212545e+00 1.56212545e+00] [-1.56212545e+00 1.56212545e+00 1.56212545e+00] [-2.64983361e+00 9.14946719e-32 -2.71457966e-31] [ 2.64983361e+00 9.13437421e-32 7.28554001e-31] [-6.35021877e-31 -2.64983361e+00 2.61256921e-18] [-3.93444202e-31 2.64983361e+00 -2.61256921e-18] [ 1.51408212e-31 2.61256921e-18 -2.64983361e+00] [ 9.42809063e-32 -2.61256921e-18 2.64983361e+00] [-2.64983361e+00 7.54649067e-35 -3.62877173e-31] [ 2.64983361e+00 -7.54649067e-35 7.28554001e-31] [-7.26441084e-31 -2.64983361e+00 2.61256921e-18] [-4.04871603e-31 2.64983361e+00 -2.61256921e-18] [ 8.85575076e-32 2.61256921e-18 -2.64983361e+00] [ 2.86169938e-33 -2.61256921e-18 2.64983361e+00]] stress = [ 4.27419419e-01 4.27419419e-01 4.27419419e-01 2.27416114e-19 2.12452908e-33 -1.02254231e-50] energy per atom = -2.6776191617833156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0