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 10:54:49 -60.621536 4.138076 BFGS: 1 10:54:51 -61.402675 4.171206 BFGS: 2 10:54:53 -62.192470 4.202620 BFGS: 3 10:54:55 -62.997462 4.233157 BFGS: 4 10:54:57 -63.824349 4.261647 BFGS: 5 10:54:58 -64.676904 4.282157 BFGS: 6 10:55:00 -65.552669 4.289483 BFGS: 7 10:55:02 -66.444689 4.278500 BFGS: 8 10:55:03 -67.344677 4.249810 BFGS: 9 10:55:05 -68.243852 4.205571 BFGS: 10 10:55:06 -69.135968 4.148779 BFGS: 11 10:55:08 -70.017620 4.093047 BFGS: 12 10:55:09 -70.887570 4.082258 BFGS: 13 10:55:11 -71.743824 4.067620 BFGS: 14 10:55:12 -72.573505 4.046983 BFGS: 15 10:55:14 -73.365572 4.020921 BFGS: 16 10:55:15 -74.112171 3.990517 BFGS: 17 10:55:16 -74.810159 3.957082 BFGS: 18 10:55:17 -75.461093 3.922114 BFGS: 19 10:55:18 -76.071071 3.888367 BFGS: 20 10:55:19 -76.649181 3.855941 BFGS: 21 10:55:20 -77.202425 3.823500 BFGS: 22 10:55:21 -77.735315 3.790424 BFGS: 23 10:55:22 -78.251118 3.756720 BFGS: 24 10:55:23 -78.752441 3.722436 BFGS: 25 10:55:24 -79.241408 3.687637 BFGS: 26 10:55:24 -79.719774 3.652395 BFGS: 27 10:55:25 -80.188997 3.616776 BFGS: 28 10:55:26 -80.650294 3.580845 BFGS: 29 10:55:27 -81.104686 3.544658 BFGS: 30 10:55:28 -81.553023 3.508267 BFGS: 31 10:55:29 -81.996019 3.471827 BFGS: 32 10:55:30 -82.434293 3.436342 BFGS: 33 10:55:31 -82.868318 3.401961 BFGS: 34 10:55:32 -83.298469 3.368592 BFGS: 35 10:55:33 -83.725047 3.336153 BFGS: 36 10:55:34 -84.148294 3.304573 BFGS: 37 10:55:35 -84.568399 3.273790 BFGS: 38 10:55:36 -84.985502 3.243748 BFGS: 39 10:55:37 -85.399704 3.214398 BFGS: 40 10:55:38 -85.811067 3.185694 BFGS: 41 10:55:39 -86.219623 3.157594 BFGS: 42 10:55:40 -86.625372 3.130057 BFGS: 43 10:55:41 -87.028291 3.103045 BFGS: 44 10:55:41 -87.428339 3.076563 BFGS: 45 10:55:42 -87.825524 3.050871 BFGS: 46 10:55:43 -88.219947 3.024805 BFGS: 47 10:55:44 -88.611636 2.997457 BFGS: 48 10:55:44 -89.000621 2.968779 BFGS: 49 10:55:45 -89.386923 2.938747 BFGS: 50 10:55:46 -89.770563 2.907354 BFGS: 51 10:55:47 -90.151571 2.874607 BFGS: 52 10:55:48 -90.529989 2.840499 BFGS: 53 10:55:49 -90.905824 2.804546 BFGS: 54 10:55:50 -91.278904 2.766598 BFGS: 55 10:55:50 -91.649010 2.726737 BFGS: 56 10:55:51 -92.015922 2.685051 BFGS: 57 10:55:52 -92.379435 2.641643 BFGS: 58 10:55:53 -92.739367 2.596621 BFGS: 59 10:55:54 -93.095563 2.550099 BFGS: 60 10:55:54 -93.447906 2.502199 BFGS: 61 10:55:55 -93.796313 2.453032 BFGS: 62 10:55:56 -94.140739 2.402713 BFGS: 63 10:55:57 -94.481172 2.351351 BFGS: 64 10:55:57 -94.817631 2.299055 BFGS: 65 10:55:58 -95.150019 2.245927 BFGS: 66 10:55:59 -95.477993 2.192046 BFGS: 67 10:56:00 -95.801111 2.137477 BFGS: 68 10:56:01 -96.118872 2.082270 BFGS: 69 10:56:02 -96.430723 2.026460 BFGS: 70 10:56:03 -96.736087 1.970069 BFGS: 71 10:56:04 -97.034380 1.913105 BFGS: 72 10:56:04 -97.325042 1.855677 BFGS: 73 10:56:05 -97.607587 1.798725 BFGS: 74 10:56:06 -97.881638 1.742348 BFGS: 75 10:56:07 -98.147182 1.686542 BFGS: 76 10:56:08 -98.404345 1.629911 BFGS: 77 10:56:10 -98.653172 1.571539 BFGS: 78 10:56:11 -98.893694 1.511224 BFGS: 79 10:56:12 -99.125934 1.448832 BFGS: 80 10:56:13 -99.349916 1.384283 BFGS: 81 10:56:14 -99.565669 1.317544 BFGS: 82 10:56:14 -99.773223 1.248453 BFGS: 83 10:56:15 -99.972560 1.175677 BFGS: 84 10:56:16 -100.163598 1.098933 BFGS: 85 10:56:17 -100.346126 1.018238 BFGS: 86 10:56:18 -100.519960 0.933733 BFGS: 87 10:56:19 -100.685032 0.845931 BFGS: 88 10:56:20 -100.841372 0.771342 BFGS: 89 10:56:21 -100.989066 0.740311 BFGS: 90 10:56:22 -101.128212 0.709489 BFGS: 91 10:56:23 -101.258909 0.678698 BFGS: 92 10:56:25 -101.381252 0.647835 BFGS: 93 10:56:26 -101.495367 0.617043 BFGS: 94 10:56:27 -101.601403 0.586140 BFGS: 95 10:56:28 -101.699522 0.554879 BFGS: 96 10:56:29 -101.789913 0.522981 BFGS: 97 10:56:30 -101.872820 0.490095 BFGS: 98 10:56:31 -101.947770 0.448088 BFGS: 99 10:56:32 -102.010557 0.399602 BFGS: 100 10:56:33 -102.059701 0.471934 BFGS: 101 10:56:34 -102.094418 0.567489 BFGS: 102 10:56:36 -102.116958 0.612720 BFGS: 103 10:56:37 -102.146797 0.584925 BFGS: 104 10:56:38 -102.192645 0.477624 BFGS: 105 10:56:40 -102.224753 0.368034 BFGS: 106 10:56:41 -102.249355 0.259172 BFGS: 107 10:56:42 -102.267724 0.211321 BFGS: 108 10:56:43 -102.280789 0.208860 BFGS: 109 10:56:44 -102.290043 0.189533 BFGS: 110 10:56:45 -102.296303 0.165349 BFGS: 111 10:56:45 -102.306839 0.150047 BFGS: 112 10:56:46 -102.315343 0.154134 BFGS: 113 10:56:47 -102.323508 0.161371 BFGS: 114 10:56:48 -102.331586 0.145082 BFGS: 115 10:56:49 -102.339513 0.106266 BFGS: 116 10:56:49 -102.344313 0.088990 BFGS: 117 10:56:50 -102.346239 0.070086 BFGS: 118 10:56:51 -102.347301 0.062217 BFGS: 119 10:56:52 -102.348425 0.064294 BFGS: 120 10:56:52 -102.349446 0.051722 BFGS: 121 10:56:53 -102.350159 0.033643 BFGS: 122 10:56:54 -102.350569 0.031930 BFGS: 123 10:56:55 -102.350809 0.028635 BFGS: 124 10:56:56 -102.350962 0.025107 BFGS: 125 10:56:57 -102.351093 0.029622 BFGS: 126 10:56:57 -102.351254 0.031902 BFGS: 127 10:56:58 -102.351452 0.028351 BFGS: 128 10:56:59 -102.351630 0.026084 BFGS: 129 10:57:00 -102.351746 0.025523 BFGS: 130 10:57:01 -102.351832 0.021265 BFGS: 131 10:57:02 -102.351923 0.013789 BFGS: 132 10:57:03 -102.352005 0.007830 BFGS: 133 10:57:04 -102.352048 0.006685 BFGS: 134 10:57:05 -102.352059 0.004318 BFGS: 135 10:57:06 -102.352062 0.001954 BFGS: 136 10:57:08 -102.352063 0.000589 BFGS: 137 10:57:09 -102.352063 0.000126 BFGS: 138 10:57:10 -102.352063 0.000029 BFGS: 139 10:57:11 -102.352063 0.000003 BFGS: 140 10:57:13 -102.352063 0.000000 BFGS: 141 10:57:14 -102.352063 0.000000 BFGS: 142 10:57:15 -102.352063 0.000000 BFGS: 143 10:57:16 -102.352063 0.000000 Minimization converged after 143 steps. Maximum force component: 3.657768926287893e-09 eV/Angstrom Maximum stress component: 1.5757179781988187e-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 8.17747991e-34] [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 3.27099197e-33] [8.70206818e-01 5.31364250e-01 0.00000000e+00] [7.55009944e-01 5.46905610e-02 0.00000000e+00] [2.44990056e-01 9.45309439e-01 8.17747991e-33] [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 0.00000000e+00] [9.45309439e-01 2.44990056e-01 9.40410190e-33] [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([[8.797849709117873, -6.614948375521787e-36, 1.8775008681112768e-31], [1.8651908979542253e-36, 8.797849709117843, 3.0669523989491464e-18], [1.3058163236042713e-31, 1.460349165085206e-18, 4.71032632183474]]) forces = [[-1.21346871e-09 -1.21346871e-09 -4.23018227e-28] [ 1.21346871e-09 1.21346871e-09 4.23018227e-28] [ 1.21346871e-09 -1.21346871e-09 -4.23018227e-28] [-1.21346871e-09 1.21346871e-09 4.23018227e-28] [ 6.05041635e-10 3.65776893e-09 1.27464292e-27] [-6.05041635e-10 -3.65776893e-09 -1.27510739e-27] [-3.65776893e-09 6.05041635e-10 2.11151263e-28] [ 3.65776893e-09 -6.05041635e-10 -2.10686789e-28] [-6.05041635e-10 3.65776893e-09 1.27510739e-27] [ 6.05041635e-10 -3.65776893e-09 -1.27487515e-27] [ 3.65776893e-09 6.05041635e-10 2.10454552e-28] [-3.65776893e-09 -6.05041635e-10 -2.11151263e-28] [ 4.10060447e-10 -7.65969720e-12 -2.67018959e-30] [-4.10060447e-10 7.65969720e-12 2.67018959e-30] [ 7.65969720e-12 4.10060447e-10 1.42948097e-28] [-7.65969720e-12 -4.10060447e-10 -1.42948097e-28] [-4.10060447e-10 -7.65969720e-12 -2.67018959e-30] [ 4.10060447e-10 7.65969720e-12 2.67018959e-30] [-7.65969720e-12 4.10060447e-10 1.42948097e-28] [ 7.65969720e-12 -4.10060447e-10 -1.42948097e-28] [-1.71880595e-10 -1.71880595e-10 3.51606404e-10] [ 1.71880595e-10 1.71880595e-10 3.51606404e-10] [ 1.71880595e-10 -1.71880595e-10 3.51606404e-10] [-1.71880595e-10 1.71880595e-10 3.51606404e-10] [ 1.71880595e-10 -1.71880595e-10 -3.51606404e-10] [-1.71880595e-10 1.71880595e-10 -3.51606404e-10] [-1.71880595e-10 -1.71880595e-10 -3.51606404e-10] [ 1.71880595e-10 1.71880595e-10 -3.51606404e-10]] stress = [ 1.13235462e-11 1.13235462e-11 1.57571798e-11 -1.41202171e-28 1.18974234e-33 -2.82876972e-49] energy per atom = -3.6554308187880418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0