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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 17:07:41 -69.990459 0.875577 BFGS: 1 17:07:41 -70.215485 0.793774 BFGS: 2 17:07:41 -70.772085 0.730682 BFGS: 3 17:07:42 -70.920012 0.696936 BFGS: 4 17:07:42 -70.955142 0.680308 BFGS: 5 17:07:42 -71.041716 0.636973 BFGS: 6 17:07:43 -71.122536 0.593447 BFGS: 7 17:07:43 -71.197108 0.550488 BFGS: 8 17:07:44 -71.264157 0.508541 BFGS: 9 17:07:44 -71.323013 0.467816 BFGS: 10 17:07:45 -71.373782 0.428361 BFGS: 11 17:07:45 -71.417138 0.390139 BFGS: 12 17:07:46 -71.454065 0.353079 BFGS: 13 17:07:46 -71.485671 0.317113 BFGS: 14 17:07:46 -71.513063 0.307215 BFGS: 15 17:07:47 -71.537266 0.294118 BFGS: 16 17:07:47 -71.559145 0.267182 BFGS: 17 17:07:47 -71.579315 0.221181 BFGS: 18 17:07:48 -71.598050 0.152915 BFGS: 19 17:07:48 -71.615237 0.134634 BFGS: 20 17:07:49 -71.629921 0.143641 BFGS: 21 17:07:49 -71.642073 0.229015 BFGS: 22 17:07:49 -71.665142 0.280616 BFGS: 23 17:07:49 -71.676911 0.197199 BFGS: 24 17:07:50 -71.686628 0.079222 BFGS: 25 17:07:50 -71.693352 0.076974 BFGS: 26 17:07:51 -71.695778 0.095773 BFGS: 27 17:07:51 -71.696497 0.099459 BFGS: 28 17:07:52 -71.697106 0.098305 BFGS: 29 17:07:52 -71.697917 0.093449 BFGS: 30 17:07:53 -71.698877 0.085745 BFGS: 31 17:07:54 -71.699695 0.079026 BFGS: 32 17:07:54 -71.700368 0.075115 BFGS: 33 17:07:55 -71.701334 0.071653 BFGS: 34 17:07:56 -71.703261 0.066334 BFGS: 35 17:07:56 -71.705990 0.059883 BFGS: 36 17:07:57 -71.708792 0.061551 BFGS: 37 17:07:57 -71.711366 0.059653 BFGS: 38 17:07:58 -71.713267 0.049455 BFGS: 39 17:07:58 -71.714111 0.039428 BFGS: 40 17:07:59 -71.715057 0.049040 BFGS: 41 17:07:59 -71.716493 0.051832 BFGS: 42 17:08:00 -71.717936 0.040165 BFGS: 43 17:08:01 -71.718805 0.020430 BFGS: 44 17:08:01 -71.719033 0.011731 BFGS: 45 17:08:01 -71.719075 0.010208 BFGS: 46 17:08:02 -71.719098 0.009113 BFGS: 47 17:08:02 -71.719138 0.006676 BFGS: 48 17:08:03 -71.719184 0.005686 BFGS: 49 17:08:04 -71.719218 0.004779 BFGS: 50 17:08:05 -71.719232 0.004912 BFGS: 51 17:08:05 -71.719238 0.005007 BFGS: 52 17:08:06 -71.719243 0.004265 BFGS: 53 17:08:07 -71.719250 0.002570 BFGS: 54 17:08:07 -71.719256 0.001502 BFGS: 55 17:08:08 -71.719258 0.000750 BFGS: 56 17:08:09 -71.719258 0.000199 BFGS: 57 17:08:10 -71.719258 0.000037 BFGS: 58 17:08:11 -71.719258 0.000007 BFGS: 59 17:08:12 -71.719258 0.000001 BFGS: 60 17:08:13 -71.719258 0.000000 BFGS: 61 17:08:13 -71.719258 0.000000 BFGS: 62 17:08:14 -71.719258 0.000000 Minimization converged after 62 steps. Maximum force component: 2.6930592573679024e-09 eV/Angstrom Maximum stress component: 3.398744784796474e-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([[7.472920915283248, -2.3579366677389144e-14, -2.4052338835290058e-36], [-3.7364604576416034, 6.471739353107363, 1.0081822717107325e-35], [-1.5843948495505493e-36, 1.29619022545935e-35, 12.305250272038593]]) forces = [[ 2.62401811e-12 1.97613448e-09 -2.27510880e-31] [-1.71269467e-09 -9.85794776e-10 -1.29554807e-31] [ 1.71007066e-09 -9.90339709e-10 2.27510880e-31] [-2.62401811e-12 -1.97613448e-09 -2.71040565e-45] [ 1.71269467e-09 9.85794776e-10 8.01259486e-46] [-1.71007066e-09 9.90339709e-10 1.90914617e-45] [ 1.37072242e-09 -1.88670882e-09 -8.20981867e-10] [ 9.48576560e-10 2.13043485e-09 -8.20981867e-10] [-2.31929898e-09 -2.43726029e-10 -8.20981867e-10] [-1.37072242e-09 1.88670882e-09 -8.20981867e-10] [-9.48576560e-10 -2.13043485e-09 -8.20981867e-10] [ 2.31929898e-09 2.43726029e-10 -8.20981867e-10] [-1.37072242e-09 1.88670882e-09 8.20981867e-10] [-9.48576560e-10 -2.13043485e-09 8.20981867e-10] [ 2.31929898e-09 2.43726029e-10 8.20981867e-10] [ 1.37072242e-09 -1.88670882e-09 8.20981867e-10] [ 9.48576560e-10 2.13043485e-09 8.20981867e-10] [-2.31929898e-09 -2.43726029e-10 8.20981867e-10] [ 9.21108618e-32 5.31802309e-32 4.33163108e-68] [-3.07036206e-32 -5.31802309e-32 -6.30808418e-68] [ 2.45628965e-31 -4.25441847e-31 8.68916838e-10] [-2.45628965e-31 4.25441847e-31 8.68916838e-10] [ 2.45628965e-31 -4.25441847e-31 -8.68916838e-10] [-2.45628965e-31 4.25441847e-31 -8.68916838e-10] [ 2.76332586e-31 -5.31802309e-32 2.69305926e-09] [-3.46751925e-46 2.83677049e-45 2.69305926e-09] [-2.76332586e-31 -5.31802309e-32 -2.69305926e-09] [ 6.14072412e-32 -1.06360462e-31 -2.69305926e-09]] stress = [ 2.51446796e-11 2.51446796e-11 -3.39874478e-11 -3.09555829e-34 -1.78722141e-34 2.29006182e-27] energy per atom = -2.5614020762344394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0