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 17:38:34 -60.621536 4.1381 BFGS: 1 17:38:34 -61.402675 4.1712 BFGS: 2 17:38:35 -62.192470 4.2026 BFGS: 3 17:38:35 -62.997462 4.2332 BFGS: 4 17:38:35 -63.824349 4.2616 BFGS: 5 17:38:36 -64.676904 4.2822 BFGS: 6 17:38:36 -65.552669 4.2895 BFGS: 7 17:38:36 -66.444689 4.2785 BFGS: 8 17:38:36 -67.344677 4.2498 BFGS: 9 17:38:36 -68.243852 4.2056 BFGS: 10 17:38:37 -69.135968 4.1488 BFGS: 11 17:38:37 -70.017620 4.0930 BFGS: 12 17:38:37 -70.887570 4.0823 BFGS: 13 17:38:37 -71.743824 4.0676 BFGS: 14 17:38:37 -72.573505 4.0470 BFGS: 15 17:38:38 -73.365572 4.0209 BFGS: 16 17:38:38 -74.112171 3.9905 BFGS: 17 17:38:38 -74.810159 3.9571 BFGS: 18 17:38:38 -75.461093 3.9221 BFGS: 19 17:38:38 -76.071071 3.8884 BFGS: 20 17:38:38 -76.649181 3.8559 BFGS: 21 17:38:38 -77.202425 3.8235 BFGS: 22 17:38:38 -77.735315 3.7904 BFGS: 23 17:38:38 -78.251118 3.7567 BFGS: 24 17:38:38 -78.752441 3.7224 BFGS: 25 17:38:38 -79.241408 3.6876 BFGS: 26 17:38:38 -79.719774 3.6524 BFGS: 27 17:38:39 -80.188997 3.6168 BFGS: 28 17:38:39 -80.650294 3.5808 BFGS: 29 17:38:39 -81.104686 3.5447 BFGS: 30 17:38:39 -81.553023 3.5083 BFGS: 31 17:38:39 -81.996019 3.4718 BFGS: 32 17:38:39 -82.434293 3.4363 BFGS: 33 17:38:39 -82.868318 3.4020 BFGS: 34 17:38:39 -83.298469 3.3686 BFGS: 35 17:38:39 -83.725047 3.3362 BFGS: 36 17:38:39 -84.148294 3.3046 BFGS: 37 17:38:40 -84.568399 3.2738 BFGS: 38 17:38:40 -84.985502 3.2437 BFGS: 39 17:38:40 -85.399704 3.2144 BFGS: 40 17:38:40 -85.811067 3.1857 BFGS: 41 17:38:40 -86.219623 3.1576 BFGS: 42 17:38:40 -86.625372 3.1301 BFGS: 43 17:38:40 -87.028291 3.1030 BFGS: 44 17:38:40 -87.428339 3.0766 BFGS: 45 17:38:41 -87.825524 3.0509 BFGS: 46 17:38:41 -88.219947 3.0248 BFGS: 47 17:38:41 -88.611636 2.9975 BFGS: 48 17:38:41 -89.000621 2.9688 BFGS: 49 17:38:41 -89.386923 2.9387 BFGS: 50 17:38:41 -89.770563 2.9074 BFGS: 51 17:38:42 -90.151571 2.8746 BFGS: 52 17:38:42 -90.529989 2.8405 BFGS: 53 17:38:42 -90.905824 2.8045 BFGS: 54 17:38:42 -91.278904 2.7666 BFGS: 55 17:38:42 -91.649010 2.7267 BFGS: 56 17:38:42 -92.015922 2.6851 BFGS: 57 17:38:42 -92.379435 2.6416 BFGS: 58 17:38:42 -92.739367 2.5966 BFGS: 59 17:38:42 -93.095563 2.5501 BFGS: 60 17:38:43 -93.447906 2.5022 BFGS: 61 17:38:43 -93.796313 2.4530 BFGS: 62 17:38:43 -94.140739 2.4027 BFGS: 63 17:38:43 -94.481172 2.3514 BFGS: 64 17:38:43 -94.817631 2.2991 BFGS: 65 17:38:43 -95.150019 2.2459 BFGS: 66 17:38:43 -95.477993 2.1920 BFGS: 67 17:38:43 -95.801111 2.1375 BFGS: 68 17:38:43 -96.118872 2.0823 BFGS: 69 17:38:43 -96.430723 2.0265 BFGS: 70 17:38:44 -96.736087 1.9701 BFGS: 71 17:38:44 -97.034380 1.9131 BFGS: 72 17:38:44 -97.325042 1.8557 BFGS: 73 17:38:44 -97.607587 1.7987 BFGS: 74 17:38:44 -97.881638 1.7423 BFGS: 75 17:38:44 -98.147182 1.6865 BFGS: 76 17:38:44 -98.404345 1.6299 BFGS: 77 17:38:44 -98.653172 1.5715 BFGS: 78 17:38:44 -98.893694 1.5112 BFGS: 79 17:38:44 -99.125934 1.4488 BFGS: 80 17:38:44 -99.349916 1.3843 BFGS: 81 17:38:45 -99.565669 1.3175 BFGS: 82 17:38:45 -99.773223 1.2485 BFGS: 83 17:38:45 -99.972560 1.1757 BFGS: 84 17:38:45 -100.163598 1.0989 BFGS: 85 17:38:45 -100.346126 1.0182 BFGS: 86 17:38:45 -100.519960 0.9337 BFGS: 87 17:38:45 -100.685032 0.8459 BFGS: 88 17:38:45 -100.841372 0.7713 BFGS: 89 17:38:45 -100.989066 0.7403 BFGS: 90 17:38:45 -101.128212 0.7095 BFGS: 91 17:38:46 -101.258909 0.6787 BFGS: 92 17:38:46 -101.381252 0.6478 BFGS: 93 17:38:46 -101.495367 0.6170 BFGS: 94 17:38:46 -101.601403 0.5861 BFGS: 95 17:38:46 -101.699522 0.5549 BFGS: 96 17:38:46 -101.789913 0.5230 BFGS: 97 17:38:46 -101.872820 0.4901 BFGS: 98 17:38:47 -101.947770 0.4481 BFGS: 99 17:38:47 -102.010557 0.3996 BFGS: 100 17:38:47 -102.059701 0.4719 BFGS: 101 17:38:47 -102.094418 0.5675 BFGS: 102 17:38:47 -102.116958 0.6127 BFGS: 103 17:38:47 -102.146797 0.5849 BFGS: 104 17:38:47 -102.192645 0.4776 BFGS: 105 17:38:47 -102.224753 0.3680 BFGS: 106 17:38:47 -102.249355 0.2592 BFGS: 107 17:38:47 -102.267724 0.2113 BFGS: 108 17:38:48 -102.280789 0.2089 BFGS: 109 17:38:48 -102.290043 0.1895 BFGS: 110 17:38:48 -102.296303 0.1653 BFGS: 111 17:38:48 -102.306839 0.1500 BFGS: 112 17:38:48 -102.315343 0.1541 BFGS: 113 17:38:48 -102.323508 0.1614 BFGS: 114 17:38:48 -102.331586 0.1451 BFGS: 115 17:38:48 -102.339513 0.1063 BFGS: 116 17:38:48 -102.344313 0.0890 BFGS: 117 17:38:48 -102.346239 0.0701 BFGS: 118 17:38:49 -102.347301 0.0622 BFGS: 119 17:38:49 -102.348425 0.0643 BFGS: 120 17:38:49 -102.349446 0.0517 BFGS: 121 17:38:49 -102.350159 0.0336 BFGS: 122 17:38:49 -102.350569 0.0319 BFGS: 123 17:38:49 -102.350809 0.0286 BFGS: 124 17:38:49 -102.350962 0.0251 BFGS: 125 17:38:49 -102.351093 0.0296 BFGS: 126 17:38:50 -102.351254 0.0319 BFGS: 127 17:38:50 -102.351452 0.0284 BFGS: 128 17:38:50 -102.351630 0.0261 BFGS: 129 17:38:50 -102.351746 0.0255 BFGS: 130 17:38:51 -102.351832 0.0213 BFGS: 131 17:38:51 -102.351923 0.0138 BFGS: 132 17:38:51 -102.352005 0.0078 BFGS: 133 17:38:51 -102.352048 0.0067 BFGS: 134 17:38:51 -102.352059 0.0043 BFGS: 135 17:38:51 -102.352062 0.0020 BFGS: 136 17:38:51 -102.352063 0.0006 BFGS: 137 17:38:52 -102.352063 0.0001 BFGS: 138 17:38:52 -102.352063 0.0000 BFGS: 139 17:38:52 -102.352063 0.0000 BFGS: 140 17:38:53 -102.352063 0.0000 BFGS: 141 17:38:53 -102.352063 0.0000 BFGS: 142 17:38:54 -102.352063 0.0000 BFGS: 143 17:38:54 -102.352063 0.0000 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