element(s): ['Ga'] AFLOW prototype label: A_oC40_63_2cf3g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5959', '1.285903', '0.49246407', '0.99994518', '0.21340616', '0.39342112', '0.99751753', '0.2773131', '0.94908387', '0.62563937', '0.29385601', '0.77128637', '0.13906362'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0.99994518 0.25 ] [0. 0.21340616 0.25 ] [0. 0.39342112 0.99751753] [0.2773131 0.94908387 0.25 ] [0.62563937 0.29385601 0.25 ] [0.77128637 0.13906362 0.25 ]] spacegroup = 63 cell = [[10.5959, 0, 0], [0, 13.6253, 0], [0, 0, 5.2181]] ========================================= Step Time Energy fmax BFGS: 0 09:39:58 -101.640635 0.609986 BFGS: 1 09:39:59 -101.718030 0.618440 BFGS: 2 09:40:00 -101.866247 0.651667 BFGS: 3 09:40:00 -101.903063 0.647400 BFGS: 4 09:40:01 -101.964280 0.618028 BFGS: 5 09:40:01 -101.993078 0.582631 BFGS: 6 09:40:02 -102.014005 0.552832 BFGS: 7 09:40:02 -102.043256 0.516390 BFGS: 8 09:40:02 -102.073029 0.482333 BFGS: 9 09:40:03 -102.102348 0.449963 BFGS: 10 09:40:03 -102.130185 0.418805 BFGS: 11 09:40:03 -102.155805 0.388526 BFGS: 12 09:40:04 -102.178811 0.358892 BFGS: 13 09:40:05 -102.199093 0.329727 BFGS: 14 09:40:05 -102.216746 0.300921 BFGS: 15 09:40:05 -102.232006 0.272390 BFGS: 16 09:40:05 -102.245175 0.244079 BFGS: 17 09:40:05 -102.256611 0.215959 BFGS: 18 09:40:05 -102.266691 0.188005 BFGS: 19 09:40:05 -102.275806 0.160213 BFGS: 20 09:40:05 -102.284343 0.132588 BFGS: 21 09:40:06 -102.292672 0.129553 BFGS: 22 09:40:06 -102.301125 0.144388 BFGS: 23 09:40:06 -102.309981 0.151005 BFGS: 24 09:40:06 -102.319445 0.151442 BFGS: 25 09:40:06 -102.329547 0.158889 BFGS: 26 09:40:06 -102.336989 0.157222 BFGS: 27 09:40:06 -102.341199 0.147730 BFGS: 28 09:40:07 -102.344992 0.132196 BFGS: 29 09:40:07 -102.347185 0.123283 BFGS: 30 09:40:07 -102.350390 0.114979 BFGS: 31 09:40:07 -102.354538 0.110630 BFGS: 32 09:40:07 -102.358274 0.113353 BFGS: 33 09:40:07 -102.360470 0.119949 BFGS: 34 09:40:08 -102.361539 0.123723 BFGS: 35 09:40:08 -102.362698 0.124226 BFGS: 36 09:40:08 -102.364317 0.118944 BFGS: 37 09:40:08 -102.366454 0.107655 BFGS: 38 09:40:08 -102.369193 0.123525 BFGS: 39 09:40:08 -102.372308 0.111045 BFGS: 40 09:40:09 -102.375349 0.072668 BFGS: 41 09:40:09 -102.377617 0.057971 BFGS: 42 09:40:09 -102.378203 0.051807 BFGS: 43 09:40:09 -102.378372 0.048285 BFGS: 44 09:40:09 -102.378462 0.047265 BFGS: 45 09:40:09 -102.378696 0.046065 BFGS: 46 09:40:09 -102.379093 0.045083 BFGS: 47 09:40:10 -102.379773 0.043825 BFGS: 48 09:40:10 -102.380624 0.042594 BFGS: 49 09:40:10 -102.381505 0.039230 BFGS: 50 09:40:11 -102.382308 0.030919 BFGS: 51 09:40:11 -102.383025 0.028573 BFGS: 52 09:40:11 -102.383599 0.027907 BFGS: 53 09:40:11 -102.383973 0.023890 BFGS: 54 09:40:12 -102.384210 0.018343 BFGS: 55 09:40:12 -102.384386 0.013428 BFGS: 56 09:40:13 -102.384501 0.009833 BFGS: 57 09:40:13 -102.384554 0.006474 BFGS: 58 09:40:13 -102.384573 0.004230 BFGS: 59 09:40:14 -102.384582 0.002766 BFGS: 60 09:40:14 -102.384587 0.002579 BFGS: 61 09:40:14 -102.384591 0.003425 BFGS: 62 09:40:15 -102.384595 0.003802 BFGS: 63 09:40:15 -102.384601 0.003787 BFGS: 64 09:40:15 -102.384610 0.003586 BFGS: 65 09:40:16 -102.384622 0.004890 BFGS: 66 09:40:16 -102.384631 0.004686 BFGS: 67 09:40:17 -102.384637 0.002995 BFGS: 68 09:40:17 -102.384640 0.001175 BFGS: 69 09:40:18 -102.384640 0.000304 BFGS: 70 09:40:18 -102.384640 0.000141 BFGS: 71 09:40:19 -102.384640 0.000053 BFGS: 72 09:40:19 -102.384640 0.000020 BFGS: 73 09:40:20 -102.384640 0.000005 BFGS: 74 09:40:20 -102.384640 0.000001 BFGS: 75 09:40:21 -102.384640 0.000000 BFGS: 76 09:40:21 -102.384640 0.000000 BFGS: 77 09:40:21 -102.384640 0.000000 Minimization converged after 77 steps. Maximum force component: 2.0082061466712263e-09 eV/Angstrom Maximum stress component: 4.6957083656298774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[2.53612906e-36 9.97451678e-01 2.50000000e-01] [1.21272453e-35 2.54832167e-03 7.50000000e-01] [5.00000000e-01 4.97451678e-01 2.50000000e-01] [5.00000000e-01 5.02548322e-01 7.50000000e-01] [1.29873185e-36 2.19161130e-01 2.50000000e-01] [2.15115466e-36 7.80838870e-01 7.50000000e-01] [5.00000000e-01 7.19161130e-01 2.50000000e-01] [5.00000000e-01 2.80838870e-01 7.50000000e-01] [0.00000000e+00 3.94119844e-01 9.89535293e-01] [0.00000000e+00 6.05880156e-01 4.89535293e-01] [6.81495146e-36 3.94119844e-01 5.10464707e-01] [5.39542436e-36 6.05880156e-01 1.04647070e-02] [5.00000000e-01 8.94119844e-01 9.89535293e-01] [5.00000000e-01 1.05880156e-01 4.89535293e-01] [5.00000000e-01 8.94119844e-01 5.10464707e-01] [5.00000000e-01 1.05880156e-01 1.04647070e-02] [2.81774643e-01 9.49255476e-01 2.50000000e-01] [7.18225357e-01 5.07445243e-02 7.50000000e-01] [7.18225357e-01 9.49255476e-01 2.50000000e-01] [2.81774643e-01 5.07445243e-02 7.50000000e-01] [7.81774643e-01 4.49255476e-01 2.50000000e-01] [2.18225357e-01 5.50744524e-01 7.50000000e-01] [2.18225357e-01 4.49255476e-01 2.50000000e-01] [7.81774643e-01 5.50744524e-01 7.50000000e-01] [6.28284982e-01 2.96590112e-01 2.50000000e-01] [3.71715018e-01 7.03409888e-01 7.50000000e-01] [3.71715018e-01 2.96590112e-01 2.50000000e-01] [6.28284982e-01 7.03409888e-01 7.50000000e-01] [1.28284982e-01 7.96590112e-01 2.50000000e-01] [8.71715018e-01 2.03409888e-01 7.50000000e-01] [8.71715018e-01 7.96590112e-01 2.50000000e-01] [1.28284982e-01 2.03409888e-01 7.50000000e-01] [7.68738801e-01 1.37412711e-01 2.50000000e-01] [2.31261199e-01 8.62587289e-01 7.50000000e-01] [2.31261199e-01 1.37412711e-01 2.50000000e-01] [7.68738801e-01 8.62587289e-01 7.50000000e-01] [2.68738801e-01 6.37412711e-01 2.50000000e-01] [7.31261199e-01 3.62587289e-01 7.50000000e-01] [7.31261199e-01 6.37412711e-01 2.50000000e-01] [2.68738801e-01 3.62587289e-01 7.50000000e-01]] cellpar = Cell([[10.482767871364649, -1.5248219116570837e-36, 0.0], [-2.345540642022693e-36, 13.875938452340453, 0.0], [0.0, 0.0, 5.380357215304758]]) forces = [[-1.45036159e-46 8.58016602e-10 1.32636046e-31] [ 1.45036159e-46 -8.58016602e-10 -1.32636046e-31] [-1.45036159e-46 8.58016602e-10 2.65272091e-31] [ 1.45036159e-46 -8.58016602e-10 -2.65272091e-31] [ 8.07563062e-33 4.58913658e-11 0.00000000e+00] [-1.61512612e-32 -4.58913658e-11 0.00000000e+00] [-7.75731775e-48 4.58913658e-11 0.00000000e+00] [ 7.75731775e-48 -4.58913658e-11 0.00000000e+00] [ 1.52900986e-46 -9.04543981e-10 6.80815299e-10] [-1.52900986e-46 9.04543981e-10 6.80815299e-10] [ 1.52900986e-46 -9.04543981e-10 -6.80815299e-10] [-1.52900986e-46 9.04543981e-10 -6.80815299e-10] [ 1.52900986e-46 -9.04543981e-10 6.80815299e-10] [-1.52900986e-46 9.04543981e-10 6.80815299e-10] [-8.07563062e-33 -9.04543981e-10 -6.80815299e-10] [-1.52900986e-46 9.04543981e-10 -6.80815299e-10] [-1.65784335e-09 -6.06145472e-10 6.63180229e-32] [ 1.65784335e-09 6.06145472e-10 -1.32636046e-31] [ 1.65784335e-09 -6.06145472e-10 2.65272091e-31] [-1.65784335e-09 6.06145472e-10 0.00000000e+00] [-1.65784335e-09 -6.06145472e-10 0.00000000e+00] [ 1.65784335e-09 6.06145472e-10 0.00000000e+00] [ 1.65784335e-09 -6.06145472e-10 2.65272091e-31] [-1.65784335e-09 6.06145472e-10 0.00000000e+00] [ 4.39105817e-10 1.18712951e-09 -1.32636046e-31] [-4.39105817e-10 -1.18712951e-09 1.32636046e-31] [-4.39105817e-10 1.18712951e-09 1.32636046e-31] [ 4.39105817e-10 -1.18712951e-09 -1.32636046e-31] [ 4.39105817e-10 1.18712951e-09 -1.32636046e-31] [-4.39105817e-10 -1.18712951e-09 1.32636046e-31] [-4.39105817e-10 1.18712951e-09 1.32636046e-31] [ 4.39105817e-10 -1.18712951e-09 -1.32636046e-31] [ 1.00701907e-10 -2.00820615e-09 0.00000000e+00] [-1.00701907e-10 2.00820615e-09 -6.63180229e-32] [-1.00701907e-10 -2.00820615e-09 0.00000000e+00] [ 1.00701907e-10 2.00820615e-09 2.65272091e-31] [ 1.00701907e-10 -2.00820615e-09 -1.32636046e-31] [-1.00701907e-10 2.00820615e-09 -3.97908137e-31] [-1.00701907e-10 -2.00820615e-09 -2.65272091e-31] [ 1.00701907e-10 2.00820615e-09 2.65272091e-31]] stress = [-4.69570837e-11 1.02238815e-11 -3.69447052e-11 0.00000000e+00 0.00000000e+00 -1.09655559e-47] energy per atom = -2.55961601080032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0