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: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 16:28:23 -109.843124 5.7875 BFGS: 1 16:28:23 -110.703574 1.8778 BFGS: 2 16:28:24 -110.885760 0.4397 BFGS: 3 16:28:24 -110.891157 0.4546 BFGS: 4 16:28:24 -110.899065 0.4325 BFGS: 5 16:28:24 -110.909557 0.3549 BFGS: 6 16:28:24 -110.920961 0.2364 BFGS: 7 16:28:24 -110.930400 0.1652 BFGS: 8 16:28:24 -110.935573 0.1208 BFGS: 9 16:28:24 -110.936732 0.1219 BFGS: 10 16:28:24 -110.937596 0.1182 BFGS: 11 16:28:24 -110.938535 0.1112 BFGS: 12 16:28:24 -110.940631 0.1010 BFGS: 13 16:28:24 -110.943295 0.1060 BFGS: 14 16:28:24 -110.945305 0.0621 BFGS: 15 16:28:24 -110.945947 0.0627 BFGS: 16 16:28:24 -110.946100 0.0540 BFGS: 17 16:28:24 -110.946246 0.0450 BFGS: 18 16:28:24 -110.946613 0.0435 BFGS: 19 16:28:24 -110.947243 0.0491 BFGS: 20 16:28:24 -110.948001 0.0445 BFGS: 21 16:28:24 -110.948420 0.0207 BFGS: 22 16:28:24 -110.948506 0.0040 BFGS: 23 16:28:24 -110.948511 0.0004 BFGS: 24 16:28:24 -110.948511 0.0000 BFGS: 25 16:28:24 -110.948511 0.0000 BFGS: 26 16:28:24 -110.948511 0.0000 BFGS: 27 16:28:24 -110.948511 0.0000 BFGS: 28 16:28:24 -110.948511 0.0000 BFGS: 29 16:28:24 -110.948511 0.0000 Minimization converged after 29 steps. Maximum force component: 8.63939457635626e-09 eV/Angstrom Maximum stress component: 1.2362093831911896e-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 = [[0.25 0.25 0.16452557] [0.75 0.75 0.16452557] [0.75 0.25 0.83547443] [0.25 0.75 0.83547443] [0.75 0.75 0.83547443] [0.25 0.25 0.83547443] [0.25 0.75 0.16452557] [0.75 0.25 0.16452557] [1. 0.85028606 0.68456164] [1. 0.14971394 0.68456164] [1. 0.85028606 0.31543836] [1. 0.14971394 0.31543836] [0.5 0.35028606 0.68456164] [0.5 0.64971394 0.68456164] [0.5 0.35028606 0.31543836] [0.5 0.64971394 0.31543836]] cellpar = Cell([[4.885512959725958, 4.1631143044116095e-37, 0.0], [4.449256171037554e-36, 5.505839633301326, 0.0], [0.0, 0.0, 4.3510872490811145]]) forces = [[ 9.63497544e-31 2.44312967e-30 -8.63939458e-09] [ 2.19365266e-66 2.71458852e-30 -8.63939458e-09] [-1.44524632e-30 -2.85031795e-30 8.63939458e-09] [-2.89049263e-30 -1.08583541e-30 8.63939458e-09] [ 1.20437193e-30 3.25750623e-30 8.63939458e-09] [ 9.63497544e-31 3.80042393e-30 8.63939458e-09] [-9.63497544e-31 -1.08583541e-30 -8.63939458e-09] [-3.61311579e-31 -1.96807668e-30 -8.63939458e-09] [ 2.75124237e-46 3.40459139e-10 -2.87839071e-09] [-2.75124237e-46 -3.40459139e-10 -2.87839071e-09] [ 2.75124237e-46 3.40459139e-10 2.87839071e-09] [-2.75124237e-46 -3.40459139e-10 2.87839071e-09] [ 2.75124237e-46 3.40459139e-10 -2.87839071e-09] [-2.75124237e-46 -3.40459139e-10 -2.87839071e-09] [ 2.75124237e-46 3.40459139e-10 2.87839071e-09] [-2.75124237e-46 -3.40459139e-10 2.87839071e-09]] stress = [-1.20052607e-10 -4.55082492e-11 1.23620938e-10 0.00000000e+00 0.00000000e+00 -3.66586713e-33] energy per atom = -6.934281953150602 =============================================== ==== 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 16:28:29 -85.391557 9.1576 BFGS: 1 16:28:29 -88.774329 6.3385 BFGS: 2 16:28:29 -91.230613 4.9790 BFGS: 3 16:28:29 -93.156909 3.7695 BFGS: 4 16:28:29 -94.543468 2.5880 BFGS: 5 16:28:29 -95.450359 1.6056 BFGS: 6 16:28:29 -95.915108 1.1415 BFGS: 7 16:28:29 -96.101092 1.5448 BFGS: 8 16:28:29 -96.465509 2.8250 BFGS: 9 16:28:29 -96.574984 3.4916 BFGS: 10 16:28:29 -96.695274 3.1706 BFGS: 11 16:28:29 -96.806060 3.1168 BFGS: 12 16:28:29 -97.243083 2.8245 BFGS: 13 16:28:29 -97.623413 2.3688 BFGS: 14 16:28:29 -97.994841 2.2977 BFGS: 15 16:28:29 -98.376692 2.6336 BFGS: 16 16:28:29 -98.768941 2.8063 BFGS: 17 16:28:29 -99.164787 2.8053 BFGS: 18 16:28:29 -99.549057 2.5869 BFGS: 19 16:28:29 -99.894682 2.1145 BFGS: 20 16:28:29 -100.159178 1.3274 BFGS: 21 16:28:29 -100.269377 0.4106 BFGS: 22 16:28:29 -100.272465 0.2396 BFGS: 23 16:28:29 -100.275369 0.3208 BFGS: 24 16:28:29 -100.278306 0.3270 BFGS: 25 16:28:29 -100.287682 0.3102 BFGS: 26 16:28:29 -100.296297 0.3920 BFGS: 27 16:28:29 -100.304746 0.3669 BFGS: 28 16:28:29 -100.312039 0.2431 BFGS: 29 16:28:29 -100.316007 0.1786 BFGS: 30 16:28:29 -100.316672 0.1677 BFGS: 31 16:28:29 -100.318535 0.1377 BFGS: 32 16:28:29 -100.320654 0.2002 BFGS: 33 16:28:29 -100.323645 0.1943 BFGS: 34 16:28:29 -100.325206 0.0966 BFGS: 35 16:28:29 -100.325548 0.0171 BFGS: 36 16:28:29 -100.325569 0.0012 BFGS: 37 16:28:29 -100.325569 0.0001 BFGS: 38 16:28:29 -100.325569 0.0000 BFGS: 39 16:28:29 -100.325569 0.0000 BFGS: 40 16:28:29 -100.325569 0.0000 BFGS: 41 16:28:29 -100.325569 0.0000 Minimization converged after 41 steps. Maximum force component: 6.8970840620962575e-09 eV/Angstrom Maximum stress component: 5.563625765700719e-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 1.06744886e-01] [7.50000000e-01 7.50000000e-01 1.06744886e-01] [7.50000000e-01 2.50000000e-01 8.93255114e-01] [2.50000000e-01 7.50000000e-01 8.93255114e-01] [7.50000000e-01 7.50000000e-01 8.93255114e-01] [2.50000000e-01 2.50000000e-01 8.93255114e-01] [2.50000000e-01 7.50000000e-01 1.06744886e-01] [7.50000000e-01 2.50000000e-01 1.06744886e-01] [9.03851199e-17 1.77626590e-01 7.92953313e-01] [9.03851199e-17 8.22373410e-01 7.92953313e-01] [9.03851199e-17 1.77626590e-01 2.07046687e-01] [9.03851199e-17 8.22373410e-01 2.07046687e-01] [5.00000000e-01 6.77626590e-01 7.92953313e-01] [5.00000000e-01 3.22373410e-01 7.92953313e-01] [5.00000000e-01 6.77626590e-01 2.07046687e-01] [5.00000000e-01 3.22373410e-01 2.07046687e-01]] cellpar = Cell([[4.831607182681376, 3.509376361012752e-36, 0.0], [-2.688623600866101e-35, 5.439041475682843, 0.0], [0.0, 0.0, 6.798540626879525]]) forces = [[ 4.76433252e-31 8.04496347e-30 6.33821711e-10] [ 3.81146602e-30 -3.21798539e-30 6.33821711e-10] [-9.52866504e-31 -1.60899269e-30 -6.33821711e-10] [ 2.85859951e-30 7.50863257e-30 -6.33821711e-10] [ 4.28789927e-30 -8.04496347e-30 -6.33821711e-10] [-2.85859951e-30 3.21798539e-30 -6.33821711e-10] [ 4.76433252e-30 2.68165449e-30 6.33821711e-10] [ 1.90573301e-30 -6.43597077e-30 6.33821711e-10] [-3.40936231e-44 6.89708406e-09 9.95661997e-10] [ 3.40936231e-44 -6.89708406e-09 9.95661997e-10] [-3.40936231e-44 6.89708406e-09 -9.95661997e-10] [ 3.40936231e-44 -6.89708406e-09 -9.95661997e-10] [-3.40936231e-44 6.89708406e-09 9.95661997e-10] [ 3.40936231e-44 -6.89708406e-09 9.95661997e-10] [-3.40936231e-44 6.89708406e-09 -9.95661997e-10] [ 3.40936231e-44 -6.89708406e-09 -9.95661997e-10]] stress = [-1.18588001e-10 -5.56362577e-10 4.21597625e-11 0.00000000e+00 0.00000000e+00 2.89899127e-45] energy per atom = -6.270348060559154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1