element(s): ['Mg', 'Si'] AFLOW prototype label: A9B5_hP28_176_hi_cef Parameter names: ['a', 'c/a', 'z2', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1731', '1.7155205', '0.89877255', '0.58776028', '0.34590505', '0.27375486', '0.59501291', '0.67910638', '0.083122865'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.72624514 0.07215019 0.25 ] [0.67910638 0.08409347 0.58312286] [0.33333333 0.66666667 0.25 ] [0. 0. 0.39877255] [0.33333333 0.66666667 0.58776028]] spacegroup = 176 cell = [[7.1731, 0, 0], [-3.58655, 6.2120868238862, 0], [0, 0, 12.3056]] ========================================= Step Time Energy fmax BFGS: 0 17:12:57 -69.990459 0.8756 BFGS: 1 17:12:57 -70.215485 0.7938 BFGS: 2 17:12:57 -70.772085 0.7307 BFGS: 3 17:12:58 -70.920012 0.6969 BFGS: 4 17:12:58 -70.955142 0.6803 BFGS: 5 17:12:58 -71.041716 0.6370 BFGS: 6 17:12:58 -71.122536 0.5934 BFGS: 7 17:12:58 -71.197108 0.5505 BFGS: 8 17:12:58 -71.264157 0.5085 BFGS: 9 17:12:58 -71.323013 0.4678 BFGS: 10 17:12:58 -71.373782 0.4284 BFGS: 11 17:12:58 -71.417138 0.3901 BFGS: 12 17:12:58 -71.454065 0.3531 BFGS: 13 17:12:58 -71.485671 0.3171 BFGS: 14 17:12:58 -71.513063 0.3072 BFGS: 15 17:12:58 -71.537266 0.2941 BFGS: 16 17:12:58 -71.559145 0.2672 BFGS: 17 17:12:58 -71.579316 0.2212 BFGS: 18 17:12:58 -71.598050 0.1529 BFGS: 19 17:12:58 -71.615237 0.1346 BFGS: 20 17:12:59 -71.629921 0.1436 BFGS: 21 17:12:59 -71.642073 0.2290 BFGS: 22 17:12:59 -71.665142 0.2806 BFGS: 23 17:12:59 -71.676911 0.1972 BFGS: 24 17:12:59 -71.686628 0.0792 BFGS: 25 17:12:59 -71.693352 0.0770 BFGS: 26 17:12:59 -71.695778 0.0958 BFGS: 27 17:12:59 -71.696497 0.0995 BFGS: 28 17:12:59 -71.697106 0.0983 BFGS: 29 17:12:59 -71.697917 0.0934 BFGS: 30 17:12:59 -71.698877 0.0857 BFGS: 31 17:12:59 -71.699695 0.0790 BFGS: 32 17:12:59 -71.700368 0.0751 BFGS: 33 17:12:59 -71.701334 0.0717 BFGS: 34 17:12:59 -71.703261 0.0663 BFGS: 35 17:13:00 -71.705990 0.0599 BFGS: 36 17:13:00 -71.708792 0.0616 BFGS: 37 17:13:00 -71.711366 0.0597 BFGS: 38 17:13:00 -71.713268 0.0495 BFGS: 39 17:13:00 -71.714111 0.0394 BFGS: 40 17:13:00 -71.715057 0.0490 BFGS: 41 17:13:00 -71.716493 0.0518 BFGS: 42 17:13:00 -71.717936 0.0402 BFGS: 43 17:13:00 -71.718805 0.0204 BFGS: 44 17:13:00 -71.719033 0.0117 BFGS: 45 17:13:00 -71.719075 0.0102 BFGS: 46 17:13:00 -71.719098 0.0091 BFGS: 47 17:13:00 -71.719138 0.0067 BFGS: 48 17:13:00 -71.719184 0.0057 BFGS: 49 17:13:00 -71.719218 0.0048 BFGS: 50 17:13:00 -71.719232 0.0049 BFGS: 51 17:13:00 -71.719238 0.0050 BFGS: 52 17:13:00 -71.719243 0.0043 BFGS: 53 17:13:00 -71.719250 0.0026 BFGS: 54 17:13:01 -71.719256 0.0015 BFGS: 55 17:13:01 -71.719258 0.0008 BFGS: 56 17:13:01 -71.719258 0.0002 BFGS: 57 17:13:01 -71.719258 0.0000 BFGS: 58 17:13:01 -71.719258 0.0000 BFGS: 59 17:13:01 -71.719258 0.0000 BFGS: 60 17:13:01 -71.719258 0.0000 BFGS: 61 17:13:01 -71.719258 0.0000 BFGS: 62 17:13:01 -71.719258 0.0000 Minimization converged after 62 steps. Maximum force component: 2.693066982145751e-09 eV/Angstrom Maximum stress component: 3.398764195208286e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.12177496e-01 8.48505602e-02 2.50000000e-01] [9.15149460e-01 6.27326945e-01 2.50000000e-01] [3.72673075e-01 2.87822524e-01 2.50000000e-01] [2.87822524e-01 9.15149460e-01 7.50000000e-01] [8.48505602e-02 3.72673075e-01 7.50000000e-01] [6.27326945e-01 7.12177496e-01 7.50000000e-01] [6.92224741e-01 8.14147045e-02 5.83661931e-01] [9.18585315e-01 6.10810047e-01 5.83661931e-01] [3.89189973e-01 3.07775279e-01 5.83661931e-01] [3.07775279e-01 9.18585315e-01 8.36619309e-02] [8.14147045e-02 3.89189973e-01 8.36619309e-02] [6.10810047e-01 6.92224741e-01 8.36619309e-02] [3.07775279e-01 9.18585315e-01 4.16338069e-01] [8.14147045e-02 3.89189973e-01 4.16338069e-01] [6.10810047e-01 6.92224741e-01 4.16338069e-01] [6.92224741e-01 8.14147045e-02 9.16338069e-01] [9.18585315e-01 6.10810047e-01 9.16338069e-01] [3.89189973e-01 3.07775279e-01 9.16338069e-01] [3.33333343e-01 6.66666677e-01 2.50000000e-01] [6.66666677e-01 3.33333343e-01 7.50000000e-01] [9.99999964e-09 1.00000000e-08 4.00491219e-01] [9.99999964e-09 1.00000000e-08 9.00491219e-01] [9.99999964e-09 1.00000000e-08 5.99508781e-01] [9.99999964e-09 1.00000000e-08 9.95087806e-02] [3.33333343e-01 6.66666677e-01 5.85691965e-01] [6.66666677e-01 3.33333343e-01 8.56919655e-02] [6.66666677e-01 3.33333343e-01 4.14308035e-01] [3.33333343e-01 6.66666677e-01 9.14308035e-01]] cellpar = Cell([[7.472920915283281, -1.2538555951281359e-14, 4.650566307262578e-37], [-3.73646045764163, 6.471739353107388, 1.278462464345968e-37], [2.6485614947184914e-36, -1.7074683404948854e-36, 12.30525027203852]]) forces = [[ 2.62697038e-12 1.97613551e-09 1.10203292e-46] [-1.71269703e-09 -9.85792730e-10 2.52789866e-32] [ 1.71007006e-09 -9.90342776e-10 2.21191133e-32] [-2.62697038e-12 -1.97613551e-09 -5.05579733e-32] [ 1.71269703e-09 9.85792730e-10 1.61478200e-46] [-1.71007006e-09 9.90342776e-10 -5.12749078e-47] [ 1.37072895e-09 -1.88671074e-09 -8.20979031e-10] [ 9.48574959e-10 2.13044146e-09 -8.20979031e-10] [-2.31930391e-09 -2.43730720e-10 -8.20979031e-10] [-1.37072895e-09 1.88671074e-09 -8.20979031e-10] [-9.48574959e-10 -2.13044146e-09 -8.20979031e-10] [ 2.31930391e-09 2.43730720e-10 -8.20979031e-10] [-1.37072895e-09 1.88671074e-09 8.20979031e-10] [-9.48574959e-10 -2.13044146e-09 8.20979031e-10] [ 2.31930391e-09 2.43730720e-10 8.20979031e-10] [ 1.37072895e-09 -1.88671074e-09 8.20979031e-10] [ 9.48574959e-10 2.13044146e-09 8.20979031e-10] [-2.31930391e-09 -2.43730720e-10 8.20979031e-10] [ 9.21108618e-32 5.31802309e-32 -2.52789866e-32] [-6.14072412e-32 1.03033090e-46 -3.82151036e-69] [ 1.53518103e-31 -2.65901154e-31 8.68912573e-10] [-6.14072412e-32 -2.12720924e-31 8.68912573e-10] [-2.41791012e-31 3.19081385e-31 -8.68912573e-10] [ 1.22814482e-31 -8.54964486e-47 -8.68912573e-10] [ 3.68443447e-31 -9.91886720e-46 2.69306698e-09] [ 1.53518103e-31 2.12720924e-31 2.69306698e-09] [-3.99147068e-31 1.04340326e-45 -2.69306698e-09] [ 1.22814482e-31 -2.12720924e-31 -2.69306698e-09]] stress = [ 2.51445341e-11 2.51445341e-11 -3.39876420e-11 -1.80574234e-34 4.46805353e-35 1.57114891e-27] energy per atom = -2.56140207623444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0