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 11:37:07 -69.990459 0.875577 BFGS: 1 11:37:07 -70.215485 0.793774 BFGS: 2 11:37:08 -70.772085 0.730682 BFGS: 3 11:37:08 -70.920012 0.696936 BFGS: 4 11:37:08 -70.955142 0.680308 BFGS: 5 11:37:08 -71.041716 0.636973 BFGS: 6 11:37:08 -71.122536 0.593447 BFGS: 7 11:37:09 -71.197108 0.550488 BFGS: 8 11:37:09 -71.264157 0.508541 BFGS: 9 11:37:09 -71.323013 0.467816 BFGS: 10 11:37:09 -71.373782 0.428361 BFGS: 11 11:37:10 -71.417138 0.390139 BFGS: 12 11:37:10 -71.454065 0.353079 BFGS: 13 11:37:10 -71.485671 0.317113 BFGS: 14 11:37:10 -71.513063 0.307215 BFGS: 15 11:37:10 -71.537266 0.294118 BFGS: 16 11:37:11 -71.559145 0.267182 BFGS: 17 11:37:11 -71.579315 0.221181 BFGS: 18 11:37:11 -71.598050 0.152915 BFGS: 19 11:37:11 -71.615237 0.134634 BFGS: 20 11:37:11 -71.629921 0.143641 BFGS: 21 11:37:11 -71.642073 0.229015 BFGS: 22 11:37:11 -71.665142 0.280616 BFGS: 23 11:37:11 -71.676911 0.197199 BFGS: 24 11:37:11 -71.686628 0.079222 BFGS: 25 11:37:11 -71.693352 0.076974 BFGS: 26 11:37:11 -71.695778 0.095773 BFGS: 27 11:37:11 -71.696497 0.099459 BFGS: 28 11:37:12 -71.697106 0.098305 BFGS: 29 11:37:12 -71.697917 0.093449 BFGS: 30 11:37:12 -71.698877 0.085745 BFGS: 31 11:37:12 -71.699695 0.079026 BFGS: 32 11:37:12 -71.700368 0.075115 BFGS: 33 11:37:12 -71.701334 0.071653 BFGS: 34 11:37:12 -71.703261 0.066334 BFGS: 35 11:37:12 -71.705990 0.059883 BFGS: 36 11:37:13 -71.708792 0.061551 BFGS: 37 11:37:13 -71.711366 0.059653 BFGS: 38 11:37:13 -71.713267 0.049455 BFGS: 39 11:37:13 -71.714111 0.039428 BFGS: 40 11:37:13 -71.715057 0.049040 BFGS: 41 11:37:13 -71.716493 0.051832 BFGS: 42 11:37:13 -71.717936 0.040165 BFGS: 43 11:37:13 -71.718805 0.020430 BFGS: 44 11:37:13 -71.719033 0.011731 BFGS: 45 11:37:13 -71.719075 0.010208 BFGS: 46 11:37:13 -71.719098 0.009113 BFGS: 47 11:37:13 -71.719138 0.006676 BFGS: 48 11:37:14 -71.719184 0.005686 BFGS: 49 11:37:14 -71.719218 0.004779 BFGS: 50 11:37:14 -71.719232 0.004912 BFGS: 51 11:37:14 -71.719238 0.005007 BFGS: 52 11:37:14 -71.719243 0.004265 BFGS: 53 11:37:14 -71.719250 0.002570 BFGS: 54 11:37:14 -71.719256 0.001502 BFGS: 55 11:37:14 -71.719258 0.000750 BFGS: 56 11:37:14 -71.719258 0.000199 BFGS: 57 11:37:14 -71.719258 0.000037 BFGS: 58 11:37:14 -71.719258 0.000007 BFGS: 59 11:37:14 -71.719258 0.000001 BFGS: 60 11:37:15 -71.719258 0.000000 BFGS: 61 11:37:15 -71.719258 0.000000 BFGS: 62 11:37:15 -71.719258 0.000000 Minimization converged after 62 steps. Maximum force component: 2.6930609721420584e-09 eV/Angstrom Maximum stress component: 3.398745084273671e-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([[7.472920915283239, -5.373177110267002e-14, -1.3705698362267539e-36], [-3.7364604576415745, 6.471739353107372, 3.6344412093292785e-36], [4.2871705609501704e-36, -1.1767501143768066e-35, 12.305250272038593]]) forces = [[ 2.62770527e-12 1.97613399e-09 1.51673920e-31] [-1.71269609e-09 -9.85791337e-10 -9.10043519e-31] [ 1.71006839e-09 -9.90342656e-10 -3.03347840e-31] [-2.62770527e-12 -1.97613399e-09 -9.00037645e-46] [ 1.71269609e-09 9.85791337e-10 8.08927572e-31] [-1.71006839e-09 9.90342656e-10 4.04463786e-31] [ 1.37072934e-09 -1.88670948e-09 -8.20977987e-10] [ 9.48573666e-10 2.13044117e-09 -8.20977987e-10] [-2.31930301e-09 -2.43731692e-10 -8.20977987e-10] [-1.37072934e-09 1.88670948e-09 -8.20977987e-10] [-9.48573666e-10 -2.13044117e-09 -8.20977987e-10] [ 2.31930301e-09 2.43731692e-10 -8.20977987e-10] [-1.37072934e-09 1.88670948e-09 8.20977987e-10] [-9.48573666e-10 -2.13044117e-09 8.20977987e-10] [ 2.31930301e-09 2.43731692e-10 8.20977987e-10] [ 1.37072934e-09 -1.88670948e-09 8.20977987e-10] [ 9.48573666e-10 2.13044117e-09 8.20977987e-10] [-2.31930301e-09 -2.43731692e-10 8.20977987e-10] [-1.53518103e-31 1.59540693e-31 -2.02231893e-31] [ 9.21108618e-32 5.31802309e-32 7.34052770e-69] [ 2.94754758e-30 -1.70176739e-30 8.68909356e-10] [-1.96503172e-30 3.40353478e-30 8.68909356e-10] [-4.91257930e-30 1.70176739e-30 -8.68909356e-10] [ 5.89509516e-30 -3.40353478e-30 -8.68909356e-10] [-1.84221724e-31 1.06360462e-31 2.69306097e-09] [-6.14072412e-32 1.06360462e-31 2.69306097e-09] [ 6.14072412e-32 1.06360462e-31 -2.69306097e-09] [ 1.53518103e-31 -1.06360462e-31 -2.69306097e-09]] stress = [ 2.51447649e-11 2.51447649e-11 -3.39874508e-11 1.03185276e-34 7.43958178e-47 8.40973624e-28] energy per atom = -2.5614020762344403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0