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 16:18:28 -71.676824 0.4768 BFGS: 1 16:18:28 -71.694774 0.4917 BFGS: 2 16:18:28 -71.737305 0.5472 BFGS: 3 16:18:28 -71.748943 0.5514 BFGS: 4 16:18:28 -71.780257 0.5477 BFGS: 5 16:18:28 -71.809709 0.5376 BFGS: 6 16:18:28 -71.836781 0.4887 BFGS: 7 16:18:28 -71.855710 0.4147 BFGS: 8 16:18:28 -71.878751 0.2725 BFGS: 9 16:18:28 -71.897218 0.2771 BFGS: 10 16:18:28 -71.906154 0.2000 BFGS: 11 16:18:28 -71.912192 0.1180 BFGS: 12 16:18:28 -71.914175 0.1333 BFGS: 13 16:18:28 -71.915715 0.1414 BFGS: 14 16:18:28 -71.917747 0.1415 BFGS: 15 16:18:28 -71.920684 0.1281 BFGS: 16 16:18:28 -71.923872 0.1008 BFGS: 17 16:18:28 -71.926572 0.1123 BFGS: 18 16:18:28 -71.928609 0.0992 BFGS: 19 16:18:28 -71.930540 0.0758 BFGS: 20 16:18:28 -71.932637 0.0865 BFGS: 21 16:18:28 -71.934404 0.0694 BFGS: 22 16:18:28 -71.935312 0.0443 BFGS: 23 16:18:28 -71.935721 0.0275 BFGS: 24 16:18:28 -71.935980 0.0367 BFGS: 25 16:18:28 -71.936181 0.0321 BFGS: 26 16:18:28 -71.936285 0.0165 BFGS: 27 16:18:28 -71.936320 0.0165 BFGS: 28 16:18:28 -71.936337 0.0157 BFGS: 29 16:18:28 -71.936353 0.0139 BFGS: 30 16:18:28 -71.936374 0.0113 BFGS: 31 16:18:28 -71.936401 0.0102 BFGS: 32 16:18:28 -71.936440 0.0159 BFGS: 33 16:18:28 -71.936485 0.0171 BFGS: 34 16:18:28 -71.936516 0.0110 BFGS: 35 16:18:28 -71.936527 0.0036 BFGS: 36 16:18:28 -71.936529 0.0033 BFGS: 37 16:18:28 -71.936530 0.0032 BFGS: 38 16:18:28 -71.936531 0.0030 BFGS: 39 16:18:28 -71.936532 0.0028 BFGS: 40 16:18:28 -71.936533 0.0025 BFGS: 41 16:18:28 -71.936534 0.0029 BFGS: 42 16:18:28 -71.936536 0.0036 BFGS: 43 16:18:28 -71.936540 0.0042 BFGS: 44 16:18:28 -71.936546 0.0051 BFGS: 45 16:18:28 -71.936551 0.0041 BFGS: 46 16:18:28 -71.936554 0.0023 BFGS: 47 16:18:28 -71.936555 0.0010 BFGS: 48 16:18:28 -71.936555 0.0004 BFGS: 49 16:18:28 -71.936555 0.0001 BFGS: 50 16:18:28 -71.936555 0.0000 BFGS: 51 16:18:28 -71.936555 0.0000 BFGS: 52 16:18:28 -71.936555 0.0000 BFGS: 53 16:18:28 -71.936555 0.0000 BFGS: 54 16:18:28 -71.936555 0.0000 BFGS: 55 16:18:28 -71.936555 0.0000 BFGS: 56 16:18:28 -71.936555 0.0000 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