element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 -71.676824 0.476839 BFGS: 1 09:37:15 -71.694774 0.491673 BFGS: 2 09:37:15 -71.737305 0.547228 BFGS: 3 09:37:15 -71.748943 0.551363 BFGS: 4 09:37:15 -71.780257 0.547745 BFGS: 5 09:37:15 -71.809709 0.537562 BFGS: 6 09:37:15 -71.836781 0.488701 BFGS: 7 09:37:15 -71.855710 0.414723 BFGS: 8 09:37:15 -71.878751 0.272510 BFGS: 9 09:37:15 -71.897218 0.277083 BFGS: 10 09:37:15 -71.906154 0.199993 BFGS: 11 09:37:15 -71.912192 0.118018 BFGS: 12 09:37:15 -71.914175 0.133326 BFGS: 13 09:37:15 -71.915715 0.141402 BFGS: 14 09:37:15 -71.917747 0.141468 BFGS: 15 09:37:15 -71.920684 0.128137 BFGS: 16 09:37:15 -71.923872 0.100769 BFGS: 17 09:37:15 -71.926572 0.112305 BFGS: 18 09:37:15 -71.928609 0.099173 BFGS: 19 09:37:15 -71.930540 0.075755 BFGS: 20 09:37:15 -71.932637 0.086526 BFGS: 21 09:37:15 -71.934404 0.069369 BFGS: 22 09:37:15 -71.935312 0.044321 BFGS: 23 09:37:15 -71.935721 0.027499 BFGS: 24 09:37:15 -71.935980 0.036712 BFGS: 25 09:37:15 -71.936181 0.032053 BFGS: 26 09:37:15 -71.936285 0.016547 BFGS: 27 09:37:15 -71.936320 0.016532 BFGS: 28 09:37:15 -71.936337 0.015703 BFGS: 29 09:37:15 -71.936353 0.013890 BFGS: 30 09:37:16 -71.936374 0.011262 BFGS: 31 09:37:16 -71.936401 0.010171 BFGS: 32 09:37:16 -71.936440 0.015885 BFGS: 33 09:37:16 -71.936485 0.017089 BFGS: 34 09:37:16 -71.936516 0.010994 BFGS: 35 09:37:16 -71.936527 0.003606 BFGS: 36 09:37:16 -71.936529 0.003290 BFGS: 37 09:37:16 -71.936530 0.003176 BFGS: 38 09:37:16 -71.936531 0.003007 BFGS: 39 09:37:16 -71.936532 0.002792 BFGS: 40 09:37:16 -71.936533 0.002548 BFGS: 41 09:37:16 -71.936534 0.002874 BFGS: 42 09:37:16 -71.936536 0.003594 BFGS: 43 09:37:16 -71.936540 0.004202 BFGS: 44 09:37:16 -71.936546 0.005057 BFGS: 45 09:37:16 -71.936551 0.004091 BFGS: 46 09:37:16 -71.936554 0.002325 BFGS: 47 09:37:16 -71.936555 0.001032 BFGS: 48 09:37:16 -71.936555 0.000437 BFGS: 49 09:37:16 -71.936555 0.000139 BFGS: 50 09:37:16 -71.936555 0.000018 BFGS: 51 09:37:16 -71.936555 0.000002 BFGS: 52 09:37:16 -71.936555 0.000000 BFGS: 53 09:37:16 -71.936555 0.000000 BFGS: 54 09:37:16 -71.936555 0.000000 BFGS: 55 09:37:16 -71.936555 0.000000 BFGS: 56 09:37:16 -71.936555 0.000000 Minimization converged after 56 steps. Maximum force component: 2.7919580491339524e-09 eV/Angstrom Maximum stress component: 5.846166480964075e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.94543848 0. 0.87054991] [0.05456152 0. 0.12945009] [0.44543848 0.5 0.87054991] [0.55456152 0.5 0.12945009] [0.44069188 0. 0.65438343] [0.55930812 0. 0.34561657] [0.94069188 0.5 0.65438343] [0.05930812 0.5 0.34561657] [0.78774114 0. 0.04701015] [0.21225886 0. 0.95298985] [0.28774114 0.5 0.04701015] [0.71225886 0.5 0.95298985] [0.27380957 0. 0.58479192] [0.72619043 0. 0.41520808] [0.77380957 0.5 0.58479192] [0.22619043 0.5 0.41520808]] cellpar = Cell([[13.830822448295262, -1.2649768008323736e-18, -0.01343152981694755], [-3.7478110049371237e-19, 3.8707322560465567, 2.4676666382158244e-18], [0.7480336505801163, 4.174186932495221e-18, 6.0944365401070035]]) forces = [[-9.83816419e-10 -6.23309397e-28 -1.02379728e-09] [ 9.83816419e-10 6.23309397e-28 1.02379728e-09] [-9.83816419e-10 -6.23309397e-28 -1.02379728e-09] [ 9.83816419e-10 6.23309397e-28 1.02379728e-09] [-1.83389375e-11 1.40673306e-27 2.01860042e-09] [ 1.83389375e-11 -1.40673306e-27 -2.01860042e-09] [-1.83389375e-11 1.40673306e-27 2.01860042e-09] [ 1.83389375e-11 -1.40673306e-27 -2.01860042e-09] [ 1.91064399e-09 1.76991459e-27 2.79195805e-09] [-1.91064399e-09 -1.76991459e-27 -2.79195805e-09] [ 1.91064399e-09 1.76991459e-27 2.79195805e-09] [-1.91064399e-09 -1.76991459e-27 -2.79195805e-09] [ 2.03395266e-10 1.11552066e-27 1.62914824e-09] [-2.03395266e-10 -1.11552066e-27 -1.62914824e-09] [ 2.03395266e-10 1.11552066e-27 1.62914824e-09] [-2.03395266e-10 -1.11552066e-27 -1.62914824e-09]] stress = [ 7.58517552e-12 -5.84616648e-11 -2.69181801e-12 -1.05225235e-30 -1.05574781e-11 1.16594265e-30] energy per atom = -4.4960347010154695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0