element(s): ['Cr', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4562', '1.0139805', '0.66980836', '0.29380818', '0.30947639'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.29380818 0.30947639 0. ]] spacegroup = 58 cell = [[4.4562, 0, 0], [0, 4.5185, 0], [0, 0, 2.9848]] ========================================= Step Time Energy fmax BFGS: 0 16:44:41 -48.467104 6.536329 BFGS: 1 16:44:41 -49.193551 6.222346 BFGS: 2 16:44:41 -49.626742 3.327464 BFGS: 3 16:44:42 -49.835747 1.485116 BFGS: 4 16:44:42 -49.929193 0.743120 BFGS: 5 16:44:42 -50.010508 1.293215 BFGS: 6 16:44:43 -50.132352 2.068236 BFGS: 7 16:44:43 -50.268089 2.879230 BFGS: 8 16:44:43 -50.411364 3.683926 BFGS: 9 16:44:44 -50.562134 4.488566 BFGS: 10 16:44:44 -50.723721 5.266179 BFGS: 11 16:44:44 -50.904665 6.022476 BFGS: 12 16:44:45 -51.110009 6.814095 BFGS: 13 16:44:45 -51.338799 7.625097 BFGS: 14 16:44:45 -51.706106 8.455689 BFGS: 15 16:44:45 -52.318167 9.309331 BFGS: 16 16:44:46 -53.072426 10.077559 BFGS: 17 16:44:46 -53.983317 10.856514 BFGS: 18 16:44:46 -55.084132 11.706445 BFGS: 19 16:44:47 -56.423622 12.695941 BFGS: 20 16:44:47 -58.056644 13.812753 BFGS: 21 16:44:48 -60.031236 15.007013 BFGS: 22 16:44:48 -62.374040 16.128806 BFGS: 23 16:44:48 -65.001956 16.658512 BFGS: 24 16:44:49 -67.408316 15.118773 BFGS: 25 16:44:49 -68.667424 12.090218 BFGS: 26 16:44:50 -69.531957 11.111247 BFGS: 27 16:44:50 -70.395796 10.878157 BFGS: 28 16:44:50 -71.281052 10.751651 BFGS: 29 16:44:51 -72.190526 10.668755 BFGS: 30 16:44:51 -73.121461 11.572739 BFGS: 31 16:44:52 -74.067425 12.509320 BFGS: 32 16:44:52 -75.020727 13.444277 BFGS: 33 16:44:53 -75.980385 14.384852 BFGS: 34 16:44:53 -76.941839 15.326860 BFGS: 35 16:44:53 -77.899164 16.258672 BFGS: 36 16:44:54 -78.845421 17.168946 BFGS: 37 16:44:54 -79.771470 18.042535 BFGS: 38 16:44:55 -80.670220 18.867476 BFGS: 39 16:44:55 -81.535355 19.645354 BFGS: 40 16:44:55 -82.363196 20.380552 BFGS: 41 16:44:56 -83.155544 21.111935 BFGS: 42 16:44:56 -83.913485 21.831094 BFGS: 43 16:44:57 -84.646484 22.573708 BFGS: 44 16:44:57 -85.356043 23.370171 BFGS: 45 16:44:58 -86.051142 24.236513 BFGS: 46 16:44:58 -86.737493 25.188182 BFGS: 47 16:44:59 -87.418115 26.252101 BFGS: 48 16:44:59 -88.095873 27.457959 BFGS: 49 16:45:00 -88.774981 28.810894 BFGS: 50 16:45:01 -89.457381 30.317918 BFGS: 51 16:45:01 -90.147044 31.987724 BFGS: 52 16:45:02 -90.840758 33.839437 BFGS: 53 16:45:02 -91.541894 35.856056 BFGS: 54 16:45:03 -92.253936 38.023073 BFGS: 55 16:45:03 -92.975654 40.324132 BFGS: 56 16:45:04 -93.709289 42.724937 BFGS: 57 16:45:04 -94.456899 45.178258 BFGS: 58 16:45:05 -95.217027 47.622461 BFGS: 59 16:45:05 -95.989590 49.946340 BFGS: 60 16:45:06 -96.779870 51.949281 BFGS: 61 16:45:06 -97.583884 53.391818 BFGS: 62 16:45:07 -98.420218 53.658771 BFGS: 63 16:45:08 -99.305319 51.659110 BFGS: 64 16:45:08 -100.233225 44.482721 BFGS: 65 16:45:09 -100.839237 37.194404 BFGS: 66 16:45:09 -101.448835 30.368689 BFGS: 67 16:45:10 -102.203704 24.383425 BFGS: 68 16:45:11 -104.094764 17.755494 BFGS: 69 16:45:11 -105.756111 15.110806 BFGS: 70 16:45:12 -106.845189 12.625712 BFGS: 71 16:45:12 -107.575364 10.005520 BFGS: 72 16:45:13 -108.090119 7.460967 BFGS: 73 16:45:13 -108.436546 5.025600 BFGS: 74 16:45:14 -108.648525 2.767838 BFGS: 75 16:45:14 -108.742769 1.188943 BFGS: 76 16:45:15 -108.752526 0.601418 BFGS: 77 16:45:15 -108.754299 0.333274 BFGS: 78 16:45:16 -108.754850 0.071353 BFGS: 79 16:45:16 -108.754908 0.041653 BFGS: 80 16:45:17 -108.754919 0.004147 BFGS: 81 16:45:17 -108.754919 0.002932 BFGS: 82 16:45:18 -108.754919 0.001736 BFGS: 83 16:45:18 -108.754919 0.001092 BFGS: 84 16:45:19 -108.754919 0.000420 BFGS: 85 16:45:19 -108.754919 0.000069 BFGS: 86 16:45:20 -108.754919 0.000006 BFGS: 87 16:45:20 -108.754919 0.000001 BFGS: 88 16:45:21 -108.754919 0.000000 BFGS: 89 16:45:21 -108.754919 0.000000 Minimization converged after 89 steps. Maximum force component: 1.6076410991474425e-08 eV/Angstrom Maximum stress component: 1.1844795362707582e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 1.44468256e-34] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 1.47104551e-12 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[2.5843056181618773, 3.444180178470422e-34, 0.0], [4.3602111679939975e-33, 3.740948754302658, 0.0], [0.0, 0.0, 3.740948754338684]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.60764110e-08 -7.64839928e-10 1.84443014e-31] [-1.60764110e-08 7.64839928e-10 -1.84443014e-31] [-1.60764110e-08 -7.64839928e-10 1.84443014e-31] [ 1.60764110e-08 7.64839928e-10 -1.84443014e-31]] stress = [ 1.69889600e-10 2.69061042e-10 1.18447954e-09 0.00000000e+00 0.00000000e+00 -8.15971148e-32] energy per atom = -18.1258198208206 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tI6_139_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.