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 16:34:25 -101.640635 0.6100 BFGS: 1 16:34:25 -101.718030 0.6184 BFGS: 2 16:34:25 -101.866247 0.6517 BFGS: 3 16:34:25 -101.903063 0.6474 BFGS: 4 16:34:25 -101.964280 0.6180 BFGS: 5 16:34:25 -101.993078 0.5826 BFGS: 6 16:34:26 -102.014005 0.5528 BFGS: 7 16:34:26 -102.043256 0.5164 BFGS: 8 16:34:26 -102.073029 0.4823 BFGS: 9 16:34:26 -102.102348 0.4500 BFGS: 10 16:34:26 -102.130185 0.4188 BFGS: 11 16:34:26 -102.155805 0.3885 BFGS: 12 16:34:26 -102.178811 0.3589 BFGS: 13 16:34:26 -102.199093 0.3297 BFGS: 14 16:34:26 -102.216746 0.3009 BFGS: 15 16:34:27 -102.232006 0.2724 BFGS: 16 16:34:27 -102.245175 0.2441 BFGS: 17 16:34:27 -102.256611 0.2160 BFGS: 18 16:34:27 -102.266691 0.1880 BFGS: 19 16:34:28 -102.275806 0.1602 BFGS: 20 16:34:28 -102.284343 0.1326 BFGS: 21 16:34:28 -102.292672 0.1296 BFGS: 22 16:34:28 -102.301125 0.1444 BFGS: 23 16:34:29 -102.309981 0.1510 BFGS: 24 16:34:29 -102.319445 0.1514 BFGS: 25 16:34:29 -102.329547 0.1589 BFGS: 26 16:34:29 -102.336989 0.1572 BFGS: 27 16:34:29 -102.341199 0.1477 BFGS: 28 16:34:29 -102.344992 0.1322 BFGS: 29 16:34:30 -102.347185 0.1233 BFGS: 30 16:34:30 -102.350390 0.1150 BFGS: 31 16:34:30 -102.354538 0.1106 BFGS: 32 16:34:30 -102.358274 0.1134 BFGS: 33 16:34:30 -102.360470 0.1199 BFGS: 34 16:34:30 -102.361539 0.1237 BFGS: 35 16:34:30 -102.362698 0.1242 BFGS: 36 16:34:31 -102.364317 0.1189 BFGS: 37 16:34:31 -102.366454 0.1077 BFGS: 38 16:34:31 -102.369193 0.1235 BFGS: 39 16:34:31 -102.372308 0.1110 BFGS: 40 16:34:31 -102.375349 0.0727 BFGS: 41 16:34:31 -102.377617 0.0580 BFGS: 42 16:34:31 -102.378203 0.0518 BFGS: 43 16:34:31 -102.378372 0.0483 BFGS: 44 16:34:32 -102.378462 0.0473 BFGS: 45 16:34:32 -102.378696 0.0461 BFGS: 46 16:34:32 -102.379093 0.0451 BFGS: 47 16:34:32 -102.379773 0.0438 BFGS: 48 16:34:32 -102.380624 0.0426 BFGS: 49 16:34:32 -102.381505 0.0392 BFGS: 50 16:34:32 -102.382308 0.0309 BFGS: 51 16:34:32 -102.383025 0.0286 BFGS: 52 16:34:32 -102.383599 0.0279 BFGS: 53 16:34:33 -102.383973 0.0239 BFGS: 54 16:34:33 -102.384210 0.0183 BFGS: 55 16:34:33 -102.384386 0.0134 BFGS: 56 16:34:33 -102.384501 0.0098 BFGS: 57 16:34:33 -102.384554 0.0065 BFGS: 58 16:34:33 -102.384573 0.0042 BFGS: 59 16:34:33 -102.384582 0.0028 BFGS: 60 16:34:33 -102.384587 0.0026 BFGS: 61 16:34:33 -102.384591 0.0034 BFGS: 62 16:34:33 -102.384595 0.0038 BFGS: 63 16:34:33 -102.384601 0.0038 BFGS: 64 16:34:33 -102.384610 0.0036 BFGS: 65 16:34:34 -102.384622 0.0049 BFGS: 66 16:34:34 -102.384631 0.0047 BFGS: 67 16:34:34 -102.384637 0.0030 BFGS: 68 16:34:34 -102.384640 0.0012 BFGS: 69 16:34:34 -102.384640 0.0003 BFGS: 70 16:34:34 -102.384640 0.0001 BFGS: 71 16:34:34 -102.384640 0.0001 BFGS: 72 16:34:34 -102.384640 0.0000 BFGS: 73 16:34:34 -102.384640 0.0000 BFGS: 74 16:34:34 -102.384640 0.0000 BFGS: 75 16:34:34 -102.384640 0.0000 BFGS: 76 16:34:34 -102.384640 0.0000 BFGS: 77 16:34:34 -102.384640 0.0000 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