element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 17:50:30 -60.621536 4.138076 BFGS: 1 17:50:31 -61.402675 4.171206 BFGS: 2 17:50:32 -62.192470 4.202620 BFGS: 3 17:50:33 -62.997462 4.233157 BFGS: 4 17:50:34 -63.824349 4.261647 BFGS: 5 17:50:35 -64.676904 4.282157 BFGS: 6 17:50:36 -65.552669 4.289483 BFGS: 7 17:50:37 -66.444689 4.278500 BFGS: 8 17:50:38 -67.344677 4.249810 BFGS: 9 17:50:39 -68.243852 4.205571 BFGS: 10 17:50:40 -69.135968 4.148779 BFGS: 11 17:50:41 -70.017620 4.093047 BFGS: 12 17:50:42 -70.887570 4.082258 BFGS: 13 17:50:43 -71.743824 4.067620 BFGS: 14 17:50:45 -72.573505 4.046983 BFGS: 15 17:50:47 -73.365572 4.020921 BFGS: 16 17:50:48 -74.112171 3.990517 BFGS: 17 17:50:49 -74.810159 3.957082 BFGS: 18 17:50:51 -75.461093 3.922114 BFGS: 19 17:50:53 -76.071071 3.888367 BFGS: 20 17:50:54 -76.649181 3.855941 BFGS: 21 17:50:56 -77.202425 3.823500 BFGS: 22 17:50:59 -77.735315 3.790424 BFGS: 23 17:51:01 -78.251118 3.756720 BFGS: 24 17:51:03 -78.752441 3.722436 BFGS: 25 17:51:05 -79.241408 3.687637 BFGS: 26 17:51:07 -79.719774 3.652395 BFGS: 27 17:51:08 -80.188997 3.616776 BFGS: 28 17:51:09 -80.650294 3.580845 BFGS: 29 17:51:11 -81.104686 3.544658 BFGS: 30 17:51:12 -81.553023 3.508267 BFGS: 31 17:51:14 -81.996019 3.471827 BFGS: 32 17:51:15 -82.434293 3.436342 BFGS: 33 17:51:16 -82.868318 3.401961 BFGS: 34 17:51:18 -83.298469 3.368592 BFGS: 35 17:51:19 -83.725047 3.336153 BFGS: 36 17:51:20 -84.148294 3.304573 BFGS: 37 17:51:21 -84.568399 3.273790 BFGS: 38 17:51:22 -84.985502 3.243748 BFGS: 39 17:51:24 -85.399704 3.214398 BFGS: 40 17:51:25 -85.811067 3.185694 BFGS: 41 17:51:26 -86.219623 3.157594 BFGS: 42 17:51:28 -86.625372 3.130057 BFGS: 43 17:51:28 -87.028291 3.103045 BFGS: 44 17:51:29 -87.428339 3.076563 BFGS: 45 17:51:30 -87.825524 3.050871 BFGS: 46 17:51:31 -88.219947 3.024805 BFGS: 47 17:51:32 -88.611636 2.997457 BFGS: 48 17:51:32 -89.000621 2.968779 BFGS: 49 17:51:33 -89.386923 2.938747 BFGS: 50 17:51:34 -89.770563 2.907354 BFGS: 51 17:51:34 -90.151571 2.874607 BFGS: 52 17:51:35 -90.529989 2.840499 BFGS: 53 17:51:35 -90.905824 2.804546 BFGS: 54 17:51:36 -91.278904 2.766598 BFGS: 55 17:51:37 -91.649010 2.726737 BFGS: 56 17:51:38 -92.015922 2.685051 BFGS: 57 17:51:38 -92.379435 2.641643 BFGS: 58 17:51:39 -92.739367 2.596621 BFGS: 59 17:51:39 -93.095563 2.550099 BFGS: 60 17:51:39 -93.447906 2.502199 BFGS: 61 17:51:40 -93.796313 2.453032 BFGS: 62 17:51:40 -94.140739 2.402713 BFGS: 63 17:51:40 -94.481172 2.351351 BFGS: 64 17:51:40 -94.817631 2.299055 BFGS: 65 17:51:41 -95.150019 2.245927 BFGS: 66 17:51:41 -95.477993 2.192046 BFGS: 67 17:51:41 -95.801111 2.137477 BFGS: 68 17:51:42 -96.118872 2.082270 BFGS: 69 17:51:42 -96.430723 2.026460 BFGS: 70 17:51:42 -96.736087 1.970069 BFGS: 71 17:51:42 -97.034380 1.913105 BFGS: 72 17:51:43 -97.325042 1.855677 BFGS: 73 17:51:43 -97.607587 1.798725 BFGS: 74 17:51:43 -97.881638 1.742348 BFGS: 75 17:51:44 -98.147182 1.686542 BFGS: 76 17:51:44 -98.404345 1.629911 BFGS: 77 17:51:44 -98.653172 1.571539 BFGS: 78 17:51:44 -98.893694 1.511224 BFGS: 79 17:51:44 -99.125934 1.448832 BFGS: 80 17:51:45 -99.349916 1.384283 BFGS: 81 17:51:45 -99.565669 1.317544 BFGS: 82 17:51:45 -99.773223 1.248453 BFGS: 83 17:51:45 -99.972560 1.175677 BFGS: 84 17:51:45 -100.163598 1.098933 BFGS: 85 17:51:46 -100.346126 1.018238 BFGS: 86 17:51:46 -100.519960 0.933733 BFGS: 87 17:51:46 -100.685032 0.845931 BFGS: 88 17:51:46 -100.841372 0.771342 BFGS: 89 17:51:46 -100.989066 0.740311 BFGS: 90 17:51:47 -101.128212 0.709489 BFGS: 91 17:51:47 -101.258909 0.678698 BFGS: 92 17:51:47 -101.381252 0.647835 BFGS: 93 17:51:47 -101.495367 0.617043 BFGS: 94 17:51:48 -101.601403 0.586140 BFGS: 95 17:51:48 -101.699522 0.554879 BFGS: 96 17:51:48 -101.789913 0.522981 BFGS: 97 17:51:48 -101.872820 0.490095 BFGS: 98 17:51:48 -101.947770 0.448088 BFGS: 99 17:51:49 -102.010557 0.399602 BFGS: 100 17:51:49 -102.059701 0.471934 BFGS: 101 17:51:49 -102.094418 0.567489 BFGS: 102 17:51:49 -102.116958 0.612720 BFGS: 103 17:51:50 -102.146797 0.584925 BFGS: 104 17:51:50 -102.192645 0.477624 BFGS: 105 17:51:50 -102.224753 0.368034 BFGS: 106 17:51:50 -102.249355 0.259172 BFGS: 107 17:51:50 -102.267724 0.211321 BFGS: 108 17:51:51 -102.280789 0.208860 BFGS: 109 17:51:51 -102.290043 0.189533 BFGS: 110 17:51:51 -102.296303 0.165349 BFGS: 111 17:51:51 -102.306839 0.150047 BFGS: 112 17:51:51 -102.315343 0.154134 BFGS: 113 17:51:52 -102.323508 0.161371 BFGS: 114 17:51:52 -102.331586 0.145082 BFGS: 115 17:51:52 -102.339513 0.106266 BFGS: 116 17:51:52 -102.344313 0.088990 BFGS: 117 17:51:53 -102.346239 0.070086 BFGS: 118 17:51:53 -102.347301 0.062217 BFGS: 119 17:51:53 -102.348425 0.064294 BFGS: 120 17:51:54 -102.349446 0.051722 BFGS: 121 17:51:54 -102.350159 0.033643 BFGS: 122 17:51:54 -102.350569 0.031930 BFGS: 123 17:51:54 -102.350809 0.028635 BFGS: 124 17:51:55 -102.350962 0.025107 BFGS: 125 17:51:55 -102.351093 0.029622 BFGS: 126 17:51:55 -102.351254 0.031902 BFGS: 127 17:51:55 -102.351452 0.028351 BFGS: 128 17:51:55 -102.351630 0.026084 BFGS: 129 17:51:56 -102.351746 0.025523 BFGS: 130 17:51:56 -102.351832 0.021265 BFGS: 131 17:51:56 -102.351923 0.013789 BFGS: 132 17:51:56 -102.352005 0.007830 BFGS: 133 17:51:57 -102.352048 0.006685 BFGS: 134 17:51:57 -102.352059 0.004318 BFGS: 135 17:51:57 -102.352062 0.001954 BFGS: 136 17:51:57 -102.352063 0.000589 BFGS: 137 17:51:57 -102.352063 0.000126 BFGS: 138 17:51:57 -102.352063 0.000029 BFGS: 139 17:51:58 -102.352063 0.000003 BFGS: 140 17:51:58 -102.352063 0.000000 BFGS: 141 17:51:58 -102.352063 0.000000 BFGS: 142 17:51:58 -102.352063 0.000000 BFGS: 143 17:51:58 -102.352063 0.000000 Minimization converged after 143 steps. Maximum force component: 3.657728750092188e-09 eV/Angstrom Maximum stress component: 1.575823346903324e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[3.99783161e-01 3.99783161e-01 0.00000000e+00] [6.00216839e-01 6.00216839e-01 1.30839679e-33] [1.00216839e-01 8.99783161e-01 5.00000000e-01] [8.99783161e-01 1.00216839e-01 5.00000000e-01] [4.68635750e-01 1.29793182e-01 0.00000000e+00] [5.31364250e-01 8.70206818e-01 0.00000000e+00] [3.70206818e-01 9.68635750e-01 5.00000000e-01] [6.29793182e-01 3.13642496e-02 5.00000000e-01] [3.13642496e-02 6.29793182e-01 5.00000000e-01] [9.68635750e-01 3.70206818e-01 5.00000000e-01] [1.29793182e-01 4.68635750e-01 7.85038072e-33] [8.70206818e-01 5.31364250e-01 0.00000000e+00] [7.55009944e-01 5.46905610e-02 4.17051476e-33] [2.44990056e-01 9.45309439e-01 1.70091582e-32] [4.45309439e-01 2.55009944e-01 5.00000000e-01] [5.54690561e-01 7.44990056e-01 5.00000000e-01] [7.44990056e-01 5.54690561e-01 5.00000000e-01] [2.55009944e-01 4.45309439e-01 5.00000000e-01] [5.46905610e-02 7.55009944e-01 7.85038072e-33] [9.45309439e-01 2.44990056e-01 0.00000000e+00] [1.87973664e-01 1.87973664e-01 2.53915687e-01] [8.12026336e-01 8.12026336e-01 2.53915687e-01] [3.12026336e-01 6.87973664e-01 7.53915687e-01] [6.87973664e-01 3.12026336e-01 7.53915687e-01] [3.12026336e-01 6.87973664e-01 2.46084313e-01] [6.87973664e-01 3.12026336e-01 2.46084313e-01] [1.87973664e-01 1.87973664e-01 7.46084313e-01] [8.12026336e-01 8.12026336e-01 7.46084313e-01]] cellpar = Cell([[8.79784970911785, -4.305187145546093e-37, 1.5310414067901904e-31], [-3.345035475660219e-36, 8.797849709117877, -4.3861462565570495e-17], [1.711623714731563e-31, -2.3821900443987072e-17, 4.710326321834741]]) forces = [[-1.21346289e-09 -1.21346289e-09 6.04957315e-27] [ 1.21346289e-09 1.21346289e-09 -6.04957315e-27] [ 1.21346289e-09 -1.21346289e-09 6.04957315e-27] [-1.21346289e-09 1.21346289e-09 -6.04968926e-27] [ 6.05064436e-10 3.65772875e-09 -1.82355164e-26] [-6.05064436e-10 -3.65772875e-09 1.82355164e-26] [-3.65772875e-09 6.05064436e-10 -3.01653381e-27] [ 3.65772875e-09 -6.05064436e-10 3.01653381e-27] [-6.05064436e-10 3.65772875e-09 -1.82355164e-26] [ 6.05064436e-10 -3.65772875e-09 1.82355164e-26] [ 3.65772875e-09 6.05064436e-10 -3.01653381e-27] [-3.65772875e-09 -6.05064436e-10 3.01653381e-27] [ 4.10050303e-10 -7.66436277e-12 3.80943729e-29] [-4.10050303e-10 7.66436277e-12 -3.80943729e-29] [ 7.66436277e-12 4.10050303e-10 -2.04417954e-27] [-7.66436277e-12 -4.10050303e-10 2.04429566e-27] [-4.10050303e-10 -7.66436277e-12 3.80943729e-29] [ 4.10050303e-10 7.66436277e-12 -3.80943729e-29] [-7.66436277e-12 4.10050303e-10 -2.04429566e-27] [ 7.66436277e-12 -4.10050303e-10 2.04417954e-27] [-1.71887462e-10 -1.71887462e-10 3.51594157e-10] [ 1.71887462e-10 1.71887462e-10 3.51594157e-10] [ 1.71887462e-10 -1.71887462e-10 3.51594157e-10] [-1.71887462e-10 1.71887462e-10 3.51594157e-10] [ 1.71887462e-10 -1.71887462e-10 -3.51594157e-10] [-1.71887462e-10 1.71887462e-10 -3.51594157e-10] [-1.71887462e-10 -1.71887462e-10 -3.51594157e-10] [ 1.71887462e-10 1.71887462e-10 -3.51594157e-10]] stress = [ 1.13254730e-11 1.13254730e-11 1.57582335e-11 -8.48161155e-71 -2.23076689e-34 -1.08781804e-63] energy per atom = -3.655430818788044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0