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 00:15:29 -69.990459 0.875577 BFGS: 1 00:15:30 -70.215485 0.793774 BFGS: 2 00:15:30 -70.772085 0.730682 BFGS: 3 00:15:31 -70.920012 0.696936 BFGS: 4 00:15:31 -70.955142 0.680308 BFGS: 5 00:15:32 -71.041716 0.636973 BFGS: 6 00:15:32 -71.122536 0.593448 BFGS: 7 00:15:33 -71.197108 0.550488 BFGS: 8 00:15:33 -71.264157 0.508541 BFGS: 9 00:15:34 -71.323013 0.467816 BFGS: 10 00:15:34 -71.373782 0.428361 BFGS: 11 00:15:35 -71.417138 0.390139 BFGS: 12 00:15:35 -71.454065 0.353079 BFGS: 13 00:15:35 -71.485671 0.317113 BFGS: 14 00:15:36 -71.513063 0.307214 BFGS: 15 00:15:36 -71.537266 0.294118 BFGS: 16 00:15:37 -71.559145 0.267182 BFGS: 17 00:15:37 -71.579316 0.221181 BFGS: 18 00:15:38 -71.598050 0.152915 BFGS: 19 00:15:38 -71.615237 0.134634 BFGS: 20 00:15:39 -71.629921 0.143640 BFGS: 21 00:15:39 -71.642073 0.229015 BFGS: 22 00:15:40 -71.665142 0.280616 BFGS: 23 00:15:40 -71.676911 0.197199 BFGS: 24 00:15:41 -71.686628 0.079222 BFGS: 25 00:15:41 -71.693352 0.076974 BFGS: 26 00:15:42 -71.695778 0.095773 BFGS: 27 00:15:42 -71.696497 0.099459 BFGS: 28 00:15:43 -71.697106 0.098305 BFGS: 29 00:15:43 -71.697917 0.093449 BFGS: 30 00:15:44 -71.698877 0.085745 BFGS: 31 00:15:44 -71.699695 0.079026 BFGS: 32 00:15:44 -71.700368 0.075115 BFGS: 33 00:15:45 -71.701334 0.071653 BFGS: 34 00:15:45 -71.703261 0.066334 BFGS: 35 00:15:46 -71.705990 0.059883 BFGS: 36 00:15:46 -71.708792 0.061551 BFGS: 37 00:15:47 -71.711366 0.059653 BFGS: 38 00:15:47 -71.713268 0.049455 BFGS: 39 00:15:48 -71.714111 0.039428 BFGS: 40 00:15:48 -71.715057 0.049040 BFGS: 41 00:15:49 -71.716493 0.051832 BFGS: 42 00:15:49 -71.717936 0.040165 BFGS: 43 00:15:50 -71.718805 0.020430 BFGS: 44 00:15:50 -71.719033 0.011731 BFGS: 45 00:15:50 -71.719075 0.010208 BFGS: 46 00:15:51 -71.719098 0.009113 BFGS: 47 00:15:51 -71.719138 0.006676 BFGS: 48 00:15:52 -71.719184 0.005686 BFGS: 49 00:15:52 -71.719218 0.004779 BFGS: 50 00:15:53 -71.719232 0.004912 BFGS: 51 00:15:53 -71.719238 0.005007 BFGS: 52 00:15:53 -71.719243 0.004265 BFGS: 53 00:15:54 -71.719250 0.002570 BFGS: 54 00:15:54 -71.719256 0.001502 BFGS: 55 00:15:55 -71.719258 0.000750 BFGS: 56 00:15:55 -71.719258 0.000199 BFGS: 57 00:15:56 -71.719258 0.000037 BFGS: 58 00:15:56 -71.719258 0.000007 BFGS: 59 00:15:57 -71.719258 0.000001 BFGS: 60 00:15:57 -71.719258 0.000000 BFGS: 61 00:15:58 -71.719258 0.000000 BFGS: 62 00:15:58 -71.719258 0.000000 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