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_001 ==== 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 12:46:03 -12.867416 1.754004 BFGS: 1 12:46:03 -11.470202 9.664472 BFGS: 2 12:46:03 -12.881492 1.545779 BFGS: 3 12:46:03 -12.561496 4.804470 BFGS: 4 12:46:04 -12.911541 0.486744 BFGS: 5 12:46:04 -12.851413 2.108932 BFGS: 6 12:46:04 -12.913219 0.566234 BFGS: 7 12:46:04 -12.886415 2.594006 BFGS: 8 12:46:05 -12.913473 0.561315 BFGS: 9 12:46:05 -12.888249 2.490848 BFGS: 10 12:46:05 -12.914746 0.243215 BFGS: 11 12:46:05 -12.909197 1.117693 BFGS: 12 12:46:06 -12.914959 0.163428 BFGS: 13 12:46:06 -12.910393 0.650479 BFGS: 14 12:46:06 -12.915261 0.177056 BFGS: 15 12:46:06 -12.912834 0.744644 BFGS: 16 12:46:07 -12.915443 0.143743 BFGS: 17 12:46:07 -12.913275 0.606059 BFGS: 18 12:46:07 -12.915701 0.098518 BFGS: 19 12:46:08 -12.914317 0.465998 BFGS: 20 12:46:08 -12.915910 0.124617 BFGS: 21 12:46:08 -12.914333 0.550203 BFGS: 22 12:46:08 -12.916213 0.068675 BFGS: 23 12:46:08 -12.916321 0.080793 BFGS: 24 12:46:09 -12.916996 0.183003 BFGS: 25 12:46:09 -12.916809 0.301214 BFGS: 26 12:46:09 -12.917409 0.229444 BFGS: 27 12:46:09 -12.915089 0.570542 BFGS: 28 12:46:10 -12.917679 0.064303 BFGS: 29 12:46:10 -12.916827 0.306330 BFGS: 30 12:46:10 -12.917695 0.072093 BFGS: 31 12:46:10 -12.916986 0.304383 BFGS: 32 12:46:11 -12.917731 0.037643 BFGS: 33 12:46:11 -12.917512 0.155744 BFGS: 34 12:46:11 -12.917750 0.010824 BFGS: 35 12:46:11 -12.917746 0.029099 BFGS: 36 12:46:12 -12.917760 0.010797 BFGS: 37 12:46:12 -12.917771 0.011885 BFGS: 38 12:46:12 -12.917783 0.082073 BFGS: 39 12:46:12 -12.917844 0.048160 BFGS: 40 12:46:13 -12.917934 0.037637 BFGS: 41 12:46:13 -12.918068 0.049478 BFGS: 42 12:46:13 -12.918216 0.065730 BFGS: 43 12:46:13 -12.918422 0.066026 BFGS: 44 12:46:14 -12.918726 0.066064 BFGS: 45 12:46:14 -12.919123 0.083678 BFGS: 46 12:46:14 -12.919472 0.071763 BFGS: 47 12:46:14 -12.919674 0.034780 BFGS: 48 12:46:15 -12.919785 0.028399 BFGS: 49 12:46:15 -12.919867 0.032000 BFGS: 50 12:46:15 -12.919916 0.021235 BFGS: 51 12:46:15 -12.919937 0.013844 BFGS: 52 12:46:16 -12.919950 0.009456 BFGS: 53 12:46:16 -12.919967 0.015123 BFGS: 54 12:46:16 -12.919984 0.015084 BFGS: 55 12:46:16 -12.919992 0.007500 BFGS: 56 12:46:17 -12.919994 0.001950 BFGS: 57 12:46:17 -12.919994 0.001364 BFGS: 58 12:46:17 -12.919995 0.002517 BFGS: 59 12:46:17 -12.919995 0.004683 BFGS: 60 12:46:18 -12.919997 0.006430 BFGS: 61 12:46:18 -12.919999 0.005909 BFGS: 62 12:46:18 -12.920000 0.002865 BFGS: 63 12:46:18 -12.920000 0.000451 BFGS: 64 12:46:19 -12.920000 0.000377 BFGS: 65 12:46:19 -12.920000 0.000202 BFGS: 66 12:46:19 -12.920000 0.000047 BFGS: 67 12:46:19 -12.920000 0.000008 BFGS: 68 12:46:20 -12.920000 0.000007 BFGS: 69 12:46:20 -12.920000 0.000006 BFGS: 70 12:46:20 -12.920000 0.000003 BFGS: 71 12:46:20 -12.920000 0.000002 BFGS: 72 12:46:21 -12.920000 0.000001 BFGS: 73 12:46:21 -12.920000 0.000000 BFGS: 74 12:46:21 -12.920000 0.000000 BFGS: 75 12:46:21 -12.920000 0.000000 BFGS: 76 12:46:22 -12.920000 0.000000 BFGS: 77 12:46:22 -12.920000 0.000000 BFGS: 78 12:46:22 -12.920000 0.000000 BFGS: 79 12:46:22 -12.920000 0.000000 BFGS: 80 12:46:23 -12.920000 0.000000 BFGS: 81 12:46:23 -12.920000 0.000000 BFGS: 82 12:46:23 -12.920000 0.000000 BFGS: 83 12:46:23 -12.920000 0.000000 BFGS: 84 12:46:24 -12.920000 0.000000 BFGS: 85 12:46:24 -12.920000 0.000000 BFGS: 86 12:46:24 -12.920000 0.000000 BFGS: 87 12:46:24 -12.920000 0.000000 BFGS: 88 12:46:25 -12.920000 0.000000 BFGS: 89 12:46:25 -12.920000 0.000000 BFGS: 90 12:46:25 -12.920000 0.000000 BFGS: 91 12:46:25 -12.920000 0.000000 BFGS: 92 12:46:26 -12.920000 0.000000 BFGS: 93 12:46:26 -12.920000 0.000000 BFGS: 94 12:46:26 -12.920000 0.000000 BFGS: 95 12:46:26 -12.920000 0.000000 BFGS: 96 12:46:27 -12.920000 0.000000 BFGS: 97 12:46:27 -12.920000 0.000000 BFGS: 98 12:46:27 -12.920000 0.000000 BFGS: 99 12:46:27 -12.920000 0.000000 BFGS: 100 12:46:28 -12.920000 0.000000 BFGS: 101 12:46:28 -12.920000 0.000000 BFGS: 102 12:46:28 -12.920000 0.000000 BFGS: 103 12:46:28 -12.920000 0.000000 BFGS: 104 12:46:29 -12.920000 0.000000 BFGS: 105 12:46:29 -12.920000 0.000000 BFGS: 106 12:46:29 -12.920000 0.000000 BFGS: 107 12:46:29 -12.920000 0.000000 BFGS: 108 12:46:30 -12.920000 0.000000 BFGS: 109 12:46:30 -12.920000 0.000000 BFGS: 110 12:46:30 -12.920000 0.000000 BFGS: 111 12:46:30 -12.920000 0.000000 BFGS: 112 12:46:31 -12.920000 0.000000 BFGS: 113 12:46:31 -12.920000 0.000000 BFGS: 114 12:46:31 -12.920000 0.000000 BFGS: 115 12:46:31 -12.920000 0.000000 BFGS: 116 12:46:32 -12.920000 0.000000 BFGS: 117 12:46:32 -12.920000 0.000000 BFGS: 118 12:46:32 -12.920000 0.000000 BFGS: 119 12:46:32 -12.920000 0.000000 BFGS: 120 12:46:33 -12.920000 0.000000 BFGS: 121 12:46:33 -12.920000 0.000000 BFGS: 122 12:46:33 -12.920000 0.000000 BFGS: 123 12:46:33 -12.920000 0.000000 BFGS: 124 12:46:34 -12.920000 0.000000 BFGS: 125 12:46:34 -12.920000 0.000000 BFGS: 126 12:46:34 -12.920000 0.000000 BFGS: 127 12:46:34 -12.920000 0.000000 BFGS: 128 12:46:35 -12.920000 0.000000 BFGS: 129 12:46:35 -12.920000 0.000000 BFGS: 130 12:46:35 -12.920000 0.000000 BFGS: 131 12:46:35 -12.920000 0.000000 BFGS: 132 12:46:36 -12.920000 0.000000 BFGS: 133 12:46:36 -12.920000 0.000000 BFGS: 134 12:46:36 -12.920000 0.000000 BFGS: 135 12:46:37 -12.920000 0.000000 BFGS: 136 12:46:37 -12.920000 0.000000 BFGS: 137 12:46:37 -12.920000 0.000000 BFGS: 138 12:46:37 -12.920000 0.000000 BFGS: 139 12:46:37 -12.920000 0.000000 BFGS: 140 12:46:38 -12.920000 0.000000 Minimization converged after 140 steps. Maximum force component: 1.0046535159347055e-08 eV/Angstrom Maximum stress component: 4.0450679602161934e-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 = [[2.14017489e-34 6.92548096e-33 3.94763159e-02] [2.37510946e-34 1.84679492e-32 1.44739474e-01] [3.97911826e-32 1.01573721e-31 2.50002632e-01] [0.00000000e+00 0.00000000e+00 4.60528947e-01] [0.00000000e+00 3.69358985e-32 6.18423684e-01] [1.14211364e-32 1.10807695e-31 9.34213158e-01] [2.12292595e-32 1.84679492e-32 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] [0.00000000e+00 0.00000000e+00 8.94739474e-01] [6.24950711e-32 1.56977569e-31 4.21055263e-01] [0.00000000e+00 0.00000000e+00 7.89476316e-01] [1.25061911e-32 3.00104175e-32 1.05265790e-01] [4.13102221e-32 2.58551289e-31 2.63174299e-06] [0.00000000e+00 1.84679492e-32 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([[3.0826991813129654, 9.636934358794478e-19, 6.466548002788207e-18], [-1.5413495906564827, 2.6696958032425195, 2.1559014486802696e-17], [1.0029495657463291e-16, 4.440276035602654e-16, 47.82325348984673]]) forces = [[-1.39975095e-26 -6.19700214e-26 -6.67437794e-09] [ 3.16872342e-27 1.40286283e-26 1.51093005e-09] [ 1.75242593e-26 7.75837105e-26 8.35602432e-09] [ 4.15407437e-28 1.83909914e-27 1.98077110e-10] [ 3.64212380e-28 1.61244748e-27 1.73665970e-10] [-1.83827212e-26 -8.13843078e-26 -8.76536133e-09] [-5.37409052e-27 -2.37922685e-26 -2.56250665e-09] [ 5.48871850e-27 2.42997515e-26 2.61716426e-09] [-1.80363729e-26 -7.98509487e-26 -8.60021343e-09] [ 1.05778158e-27 4.68302932e-27 5.04377873e-10] [-4.42865326e-27 -1.96066119e-26 -2.11169748e-09] [ 1.45970185e-26 6.46241784e-26 6.96023950e-09] [ 1.15233649e-26 5.10164445e-26 5.49464119e-09] [-1.36221061e-26 -6.03080288e-26 -6.49537579e-09] [ 4.77915532e-27 2.11583609e-26 2.27882602e-09] [-4.28235958e-27 -1.89589380e-26 -2.04194084e-09] [ 6.36065036e-27 2.81599836e-26 3.03292413e-09] [ 1.92165834e-26 8.50759974e-26 9.16296861e-09] [-6.49552347e-27 -2.87742592e-26 -3.09878123e-09] [ 1.60271515e-26 7.09556884e-26 7.64216423e-09] [-1.67042033e-26 -7.39531441e-26 -7.96500021e-09] [ 3.83186096e-27 1.69644825e-26 1.82713134e-09] [-2.13160650e-27 -9.43708597e-27 -1.01640563e-09] [-2.95099192e-28 -1.30646836e-27 -1.40710998e-10] [-1.77986287e-26 -7.87984032e-26 -8.48685078e-09] [-1.01091076e-27 -4.47552197e-27 -4.82028639e-10] [ 3.73166043e-27 1.65208730e-26 1.77935311e-09] [-1.89042385e-26 -8.36931786e-26 -9.01403441e-09] [-6.28628066e-27 -2.78307328e-26 -2.99746272e-09] [ 4.57085461e-27 2.02361683e-26 2.17950280e-09] [ 1.66267556e-26 7.36102659e-26 7.92807109e-09] [ 7.28978723e-27 3.22734748e-26 3.47596085e-09] [ 2.10695997e-26 9.32797040e-26 1.00465352e-08] [ 9.86707545e-27 4.36836907e-26 4.70487915e-09] [-3.59115692e-27 -1.58988334e-26 -1.71235737e-09] [-9.90096799e-27 -4.38337404e-26 -4.72104000e-09] [ 5.22833330e-27 2.31469695e-26 2.49300580e-09] [-1.14932825e-26 -5.08832631e-26 -5.48029711e-09]] stress = [-4.04506796e-13 -4.04506796e-13 1.84925130e-13 -3.34624183e-29 6.19496923e-29 -1.74552089e-28] energy per atom = -0.3400000000065684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0