element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 12:50:21 -12.867416 1.754004 BFGS: 1 12:50:21 -11.470202 9.664472 BFGS: 2 12:50:21 -12.881492 1.545779 BFGS: 3 12:50:21 -12.561496 4.804470 BFGS: 4 12:50:22 -12.911541 0.486744 BFGS: 5 12:50:22 -12.851413 2.108932 BFGS: 6 12:50:22 -12.913219 0.566234 BFGS: 7 12:50:22 -12.886415 2.594006 BFGS: 8 12:50:22 -12.913473 0.561315 BFGS: 9 12:50:22 -12.888249 2.490848 BFGS: 10 12:50:22 -12.914746 0.243215 BFGS: 11 12:50:22 -12.909197 1.117693 BFGS: 12 12:50:22 -12.914959 0.163428 BFGS: 13 12:50:23 -12.910393 0.650479 BFGS: 14 12:50:23 -12.915261 0.177056 BFGS: 15 12:50:23 -12.912834 0.744644 BFGS: 16 12:50:23 -12.915443 0.143743 BFGS: 17 12:50:23 -12.913275 0.606059 BFGS: 18 12:50:23 -12.915701 0.098518 BFGS: 19 12:50:23 -12.914317 0.465998 BFGS: 20 12:50:23 -12.915910 0.124617 BFGS: 21 12:50:23 -12.914333 0.550203 BFGS: 22 12:50:23 -12.916213 0.068675 BFGS: 23 12:50:23 -12.916321 0.080793 BFGS: 24 12:50:23 -12.916996 0.183003 BFGS: 25 12:50:23 -12.916809 0.301214 BFGS: 26 12:50:23 -12.917409 0.229444 BFGS: 27 12:50:23 -12.915089 0.570542 BFGS: 28 12:50:23 -12.917679 0.064303 BFGS: 29 12:50:24 -12.916827 0.306330 BFGS: 30 12:50:24 -12.917695 0.072093 BFGS: 31 12:50:24 -12.916986 0.304383 BFGS: 32 12:50:24 -12.917731 0.037643 BFGS: 33 12:50:24 -12.917512 0.155744 BFGS: 34 12:50:24 -12.917750 0.010824 BFGS: 35 12:50:24 -12.917746 0.029099 BFGS: 36 12:50:24 -12.917760 0.010797 BFGS: 37 12:50:24 -12.917771 0.011885 BFGS: 38 12:50:24 -12.917783 0.082073 BFGS: 39 12:50:24 -12.917844 0.048160 BFGS: 40 12:50:24 -12.917934 0.037637 BFGS: 41 12:50:24 -12.918068 0.049478 BFGS: 42 12:50:24 -12.918216 0.065730 BFGS: 43 12:50:24 -12.918422 0.066026 BFGS: 44 12:50:24 -12.918726 0.066064 BFGS: 45 12:50:25 -12.919123 0.083678 BFGS: 46 12:50:25 -12.919472 0.071763 BFGS: 47 12:50:25 -12.919674 0.034780 BFGS: 48 12:50:25 -12.919785 0.028399 BFGS: 49 12:50:25 -12.919867 0.032000 BFGS: 50 12:50:25 -12.919916 0.021235 BFGS: 51 12:50:25 -12.919937 0.013844 BFGS: 52 12:50:25 -12.919950 0.009456 BFGS: 53 12:50:26 -12.919967 0.015123 BFGS: 54 12:50:26 -12.919984 0.015084 BFGS: 55 12:50:27 -12.919992 0.007500 BFGS: 56 12:50:27 -12.919994 0.001950 BFGS: 57 12:50:28 -12.919994 0.001364 BFGS: 58 12:50:29 -12.919995 0.002517 BFGS: 59 12:50:29 -12.919995 0.004683 BFGS: 60 12:50:30 -12.919997 0.006430 BFGS: 61 12:50:30 -12.919999 0.005909 BFGS: 62 12:50:31 -12.920000 0.002865 BFGS: 63 12:50:31 -12.920000 0.000451 BFGS: 64 12:50:31 -12.920000 0.000377 BFGS: 65 12:50:31 -12.920000 0.000202 BFGS: 66 12:50:31 -12.920000 0.000047 BFGS: 67 12:50:31 -12.920000 0.000008 BFGS: 68 12:50:32 -12.920000 0.000007 BFGS: 69 12:50:32 -12.920000 0.000006 BFGS: 70 12:50:32 -12.920000 0.000003 BFGS: 71 12:50:32 -12.920000 0.000002 BFGS: 72 12:50:32 -12.920000 0.000001 BFGS: 73 12:50:32 -12.920000 0.000000 BFGS: 74 12:50:32 -12.920000 0.000000 BFGS: 75 12:50:32 -12.920000 0.000000 BFGS: 76 12:50:32 -12.920000 0.000000 BFGS: 77 12:50:32 -12.920000 0.000000 BFGS: 78 12:50:32 -12.920000 0.000000 BFGS: 79 12:50:32 -12.920000 0.000000 BFGS: 80 12:50:32 -12.920000 0.000000 BFGS: 81 12:50:32 -12.920000 0.000000 BFGS: 82 12:50:32 -12.920000 0.000000 BFGS: 83 12:50:32 -12.920000 0.000000 BFGS: 84 12:50:32 -12.920000 0.000000 BFGS: 85 12:50:32 -12.920000 0.000000 BFGS: 86 12:50:33 -12.920000 0.000000 BFGS: 87 12:50:33 -12.920000 0.000000 BFGS: 88 12:50:33 -12.920000 0.000000 BFGS: 89 12:50:33 -12.920000 0.000000 BFGS: 90 12:50:33 -12.920000 0.000000 BFGS: 91 12:50:33 -12.920000 0.000000 BFGS: 92 12:50:33 -12.920000 0.000000 BFGS: 93 12:50:33 -12.920000 0.000000 BFGS: 94 12:50:33 -12.920000 0.000000 BFGS: 95 12:50:33 -12.920000 0.000000 BFGS: 96 12:50:33 -12.920000 0.000000 BFGS: 97 12:50:33 -12.920000 0.000000 BFGS: 98 12:50:33 -12.920000 0.000000 BFGS: 99 12:50:33 -12.920000 0.000000 BFGS: 100 12:50:33 -12.920000 0.000000 BFGS: 101 12:50:33 -12.920000 0.000000 BFGS: 102 12:50:34 -12.920000 0.000000 BFGS: 103 12:50:34 -12.920000 0.000000 BFGS: 104 12:50:34 -12.920000 0.000000 BFGS: 105 12:50:34 -12.920000 0.000000 BFGS: 106 12:50:34 -12.920000 0.000000 BFGS: 107 12:50:34 -12.920000 0.000000 BFGS: 108 12:50:34 -12.920000 0.000000 BFGS: 109 12:50:34 -12.920000 0.000000 BFGS: 110 12:50:34 -12.920000 0.000000 BFGS: 111 12:50:35 -12.920000 0.000000 BFGS: 112 12:50:35 -12.920000 0.000000 BFGS: 113 12:50:35 -12.920000 0.000000 BFGS: 114 12:50:35 -12.920000 0.000000 BFGS: 115 12:50:36 -12.920000 0.000000 BFGS: 116 12:50:36 -12.920000 0.000000 BFGS: 117 12:50:36 -12.920000 0.000000 BFGS: 118 12:50:37 -12.920000 0.000000 BFGS: 119 12:50:37 -12.920000 0.000000 BFGS: 120 12:50:37 -12.920000 0.000000 BFGS: 121 12:50:37 -12.920000 0.000000 BFGS: 122 12:50:37 -12.920000 0.000000 BFGS: 123 12:50:37 -12.920000 0.000000 BFGS: 124 12:50:37 -12.920000 0.000000 BFGS: 125 12:50:37 -12.920000 0.000000 BFGS: 126 12:50:37 -12.920000 0.000000 BFGS: 127 12:50:37 -12.920000 0.000000 BFGS: 128 12:50:37 -12.920000 0.000000 BFGS: 129 12:50:38 -12.920000 0.000000 BFGS: 130 12:50:38 -12.920000 0.000000 BFGS: 131 12:50:38 -12.920000 0.000000 BFGS: 132 12:50:38 -12.920000 0.000000 BFGS: 133 12:50:39 -12.920000 0.000000 BFGS: 134 12:50:39 -12.920000 0.000000 BFGS: 135 12:50:39 -12.920000 0.000000 BFGS: 136 12:50:40 -12.920000 0.000000 BFGS: 137 12:50:40 -12.920000 0.000000 BFGS: 138 12:50:40 -12.920000 0.000000 BFGS: 139 12:50:40 -12.920000 0.000000 BFGS: 140 12:50:40 -12.920000 0.000000 Minimization converged after 140 steps. Maximum force component: 1.0046356191395487e-08 eV/Angstrom Maximum stress component: 3.969421540605842e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.94763159e-02] [0.00000000e+00 0.00000000e+00 1.44739474e-01] [0.00000000e+00 0.00000000e+00 2.50002632e-01] [0.00000000e+00 0.00000000e+00 4.60528947e-01] [0.00000000e+00 0.00000000e+00 6.18423684e-01] [0.00000000e+00 0.00000000e+00 9.34213158e-01] [2.16311634e-31 0.00000000e+00 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265789e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634210e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [0.00000000e+00 0.00000000e+00 2.10528947e-01] [8.11879198e-31 0.00000000e+00 8.94739474e-01] [0.00000000e+00 0.00000000e+00 4.21055263e-01] [1.32542893e-31 0.00000000e+00 7.89476316e-01] [0.00000000e+00 0.00000000e+00 1.05265790e-01] [1.12749005e-31 0.00000000e+00 2.63174299e-06] [0.00000000e+00 0.00000000e+00 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.0826991813129694, -2.7953428079686105e-18, -9.621148182539384e-17], [-1.5413495906564847, 2.6696958032425226, -2.258952328403891e-16], [-1.4922839985763375e-15, -4.907434112917358e-15, 47.8232534898468]]) forces = [[ 2.08215608e-25 6.84725144e-25 -6.67268951e-09] [-4.71367168e-26 -1.55108035e-25 1.51131863e-09] [-2.60759532e-25 -8.57517889e-25 8.35656566e-09] [-6.17690630e-27 -2.03129972e-26 1.97951433e-10] [-5.41835120e-27 -1.78397849e-26 1.73849823e-10] [ 2.73497873e-25 8.99311316e-25 -8.76406414e-09] [ 7.98654209e-26 2.62640551e-25 -2.55944865e-09] [-8.17123387e-26 -2.68714212e-25 2.61863686e-09] [ 2.68361440e-25 8.82538384e-25 -8.60039195e-09] [-1.56841555e-26 -5.16750612e-26 5.03357800e-10] [ 6.58527786e-26 2.16645871e-25 -2.11100870e-09] [-2.17133696e-25 -7.14268161e-25 6.96015023e-09] [-1.71451397e-25 -5.63803279e-25 5.49429835e-09] [ 2.02637869e-25 6.66382532e-25 -6.49393961e-09] [-7.10356212e-26 -2.33603410e-25 2.27647989e-09] [ 6.36742253e-26 2.09502940e-25 -2.04140038e-09] [-9.46755594e-26 -3.11344268e-25 3.03406944e-09] [-2.85926781e-25 -9.40281367e-25 9.16310094e-09] [ 9.66838885e-26 3.17948737e-25 -3.09843040e-09] [-2.38458984e-25 -7.84181666e-25 7.64189956e-09] [ 2.48572688e-25 8.17440976e-25 -7.96601363e-09] [-5.69988518e-26 -1.87442947e-25 1.82664328e-09] [ 3.17495123e-26 1.04420172e-25 -1.01758113e-09] [ 4.40160368e-27 1.44748453e-26 -1.41058276e-10] [ 2.64869118e-25 8.70978537e-25 -8.48784998e-09] [ 1.50390090e-26 4.95428087e-26 -4.82578866e-10] [-5.54692289e-26 -1.82504495e-25 1.77829884e-09] [ 2.81290377e-25 9.25034372e-25 -9.01451802e-09] [ 9.35471491e-26 3.07633447e-25 -2.99790726e-09] [-6.80845142e-26 -2.23790813e-25 2.18107443e-09] [-2.47417074e-25 -8.13532927e-25 7.92814836e-09] [-1.08460456e-25 -3.56687102e-25 3.47593820e-09] [-3.13488010e-25 -1.03091755e-24 1.00463562e-08] [-1.46788380e-25 -4.82719310e-25 4.70412997e-09] [ 5.34380475e-26 1.75733103e-25 -1.71253012e-09] [ 1.47344062e-25 4.84546694e-25 -4.72193795e-09] [-7.78177922e-26 -2.55906844e-25 2.49382826e-09] [ 1.71084481e-25 5.62617986e-25 -5.48274759e-09]] stress = [-3.96942154e-13 -3.96942154e-13 1.70714875e-13 4.66440433e-28 -8.55160284e-28 -7.91001035e-29] energy per atom = -0.3400000000065663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0