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 13:41:46 -48.467104 6.5363 BFGS: 1 13:41:46 -49.193551 6.2223 BFGS: 2 13:41:46 -49.626742 3.3275 BFGS: 3 13:41:46 -49.835747 1.4851 BFGS: 4 13:41:46 -49.929193 0.7431 BFGS: 5 13:41:46 -50.010508 1.2932 BFGS: 6 13:41:46 -50.132352 2.0682 BFGS: 7 13:41:46 -50.268089 2.8792 BFGS: 8 13:41:46 -50.411364 3.6839 BFGS: 9 13:41:46 -50.562134 4.4886 BFGS: 10 13:41:46 -50.723721 5.2662 BFGS: 11 13:41:46 -50.904665 6.0225 BFGS: 12 13:41:46 -51.110009 6.8141 BFGS: 13 13:41:46 -51.338799 7.6251 BFGS: 14 13:41:47 -51.706106 8.4557 BFGS: 15 13:41:47 -52.318167 9.3093 BFGS: 16 13:41:47 -53.072426 10.0776 BFGS: 17 13:41:47 -53.983317 10.8565 BFGS: 18 13:41:47 -55.084132 11.7064 BFGS: 19 13:41:47 -56.423622 12.6959 BFGS: 20 13:41:47 -58.056644 13.8128 BFGS: 21 13:41:47 -60.031236 15.0070 BFGS: 22 13:41:47 -62.374040 16.1288 BFGS: 23 13:41:47 -65.001956 16.6585 BFGS: 24 13:41:47 -67.408316 15.1188 BFGS: 25 13:41:47 -68.667424 12.0902 BFGS: 26 13:41:47 -69.531957 11.1112 BFGS: 27 13:41:47 -70.395796 10.8782 BFGS: 28 13:41:48 -71.281052 10.7517 BFGS: 29 13:41:48 -72.190526 10.6688 BFGS: 30 13:41:48 -73.121461 11.5727 BFGS: 31 13:41:48 -74.067425 12.5093 BFGS: 32 13:41:48 -75.020727 13.4443 BFGS: 33 13:41:48 -75.980385 14.3849 BFGS: 34 13:41:48 -76.941839 15.3269 BFGS: 35 13:41:48 -77.899164 16.2587 BFGS: 36 13:41:48 -78.845421 17.1689 BFGS: 37 13:41:48 -79.771470 18.0425 BFGS: 38 13:41:48 -80.670220 18.8675 BFGS: 39 13:41:48 -81.535355 19.6454 BFGS: 40 13:41:48 -82.363196 20.3806 BFGS: 41 13:41:49 -83.155544 21.1119 BFGS: 42 13:41:49 -83.913485 21.8311 BFGS: 43 13:41:49 -84.646484 22.5737 BFGS: 44 13:41:49 -85.356043 23.3702 BFGS: 45 13:41:49 -86.051142 24.2365 BFGS: 46 13:41:49 -86.737493 25.1882 BFGS: 47 13:41:49 -87.418115 26.2521 BFGS: 48 13:41:49 -88.095873 27.4580 BFGS: 49 13:41:49 -88.774981 28.8109 BFGS: 50 13:41:49 -89.457381 30.3179 BFGS: 51 13:41:49 -90.147044 31.9877 BFGS: 52 13:41:49 -90.840758 33.8394 BFGS: 53 13:41:50 -91.541894 35.8561 BFGS: 54 13:41:50 -92.253936 38.0231 BFGS: 55 13:41:50 -92.975654 40.3241 BFGS: 56 13:41:50 -93.709289 42.7249 BFGS: 57 13:41:50 -94.456899 45.1783 BFGS: 58 13:41:50 -95.217027 47.6225 BFGS: 59 13:41:50 -95.989590 49.9463 BFGS: 60 13:41:50 -96.779870 51.9493 BFGS: 61 13:41:50 -97.583884 53.3918 BFGS: 62 13:41:50 -98.420218 53.6588 BFGS: 63 13:41:50 -99.305319 51.6591 BFGS: 64 13:41:50 -100.233225 44.4827 BFGS: 65 13:41:50 -100.839237 37.1944 BFGS: 66 13:41:50 -101.448835 30.3687 BFGS: 67 13:41:50 -102.203704 24.3834 BFGS: 68 13:41:50 -104.094764 17.7555 BFGS: 69 13:41:51 -105.756111 15.1108 BFGS: 70 13:41:51 -106.845189 12.6257 BFGS: 71 13:41:51 -107.575364 10.0055 BFGS: 72 13:41:51 -108.090119 7.4610 BFGS: 73 13:41:51 -108.436546 5.0256 BFGS: 74 13:41:51 -108.648525 2.7678 BFGS: 75 13:41:51 -108.742769 1.1889 BFGS: 76 13:41:51 -108.752526 0.6014 BFGS: 77 13:41:51 -108.754299 0.3333 BFGS: 78 13:41:51 -108.754850 0.0714 BFGS: 79 13:41:51 -108.754908 0.0417 BFGS: 80 13:41:51 -108.754919 0.0041 BFGS: 81 13:41:51 -108.754919 0.0029 BFGS: 82 13:41:51 -108.754919 0.0017 BFGS: 83 13:41:51 -108.754919 0.0011 BFGS: 84 13:41:51 -108.754919 0.0004 BFGS: 85 13:41:52 -108.754919 0.0001 BFGS: 86 13:41:52 -108.754919 0.0000 BFGS: 87 13:41:52 -108.754919 0.0000 BFGS: 88 13:41:52 -108.754919 0.0000 BFGS: 89 13:41:52 -108.754919 0.0000 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.