element(s): ['Ni', 'O'] AFLOW prototype label: AB2_hR3_166_a_c Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7981117', '5.0094109', '0.26592275'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.26592275]] spacegroup = 166 cell = [[2.7981, 0, 0], [-1.39905, 2.4232256823292, 0], [0, 0, 14.0169]] ========================================= Step Time Energy fmax BFGS: 0 16:24:08 -85.566496 3.586679 BFGS: 1 16:24:08 -86.334720 4.564774 BFGS: 2 16:24:08 -87.041056 5.212555 BFGS: 3 16:24:09 -87.745001 5.849165 BFGS: 4 16:24:09 -88.444358 6.470633 BFGS: 5 16:24:10 -89.137756 7.072960 BFGS: 6 16:24:10 -89.827121 7.684007 BFGS: 7 16:24:11 -90.511557 8.237282 BFGS: 8 16:24:11 -91.194066 8.783947 BFGS: 9 16:24:12 -91.882537 9.274556 BFGS: 10 16:24:12 -92.578907 9.767770 BFGS: 11 16:24:13 -93.284868 10.182016 BFGS: 12 16:24:13 -93.999333 10.557893 BFGS: 13 16:24:14 -94.731417 10.885067 BFGS: 14 16:24:14 -95.493266 11.167969 BFGS: 15 16:24:15 -96.300916 11.406867 BFGS: 16 16:24:15 -97.177647 12.264811 BFGS: 17 16:24:16 -98.147825 13.282835 BFGS: 18 16:24:16 -99.140332 14.252955 BFGS: 19 16:24:17 -100.163098 15.182635 BFGS: 20 16:24:17 -101.223340 16.076025 BFGS: 21 16:24:18 -102.325821 16.919090 BFGS: 22 16:24:19 -103.476638 17.731819 BFGS: 23 16:24:19 -104.681388 18.520977 BFGS: 24 16:24:20 -105.945604 19.292915 BFGS: 25 16:24:20 -107.274795 20.053287 BFGS: 26 16:24:21 -108.675092 20.866227 BFGS: 27 16:24:22 -110.152119 21.629540 BFGS: 28 16:24:23 -111.709949 22.380790 BFGS: 29 16:24:23 -113.354730 23.140897 BFGS: 30 16:24:24 -115.091614 23.899477 BFGS: 31 16:24:25 -116.924148 24.662584 BFGS: 32 16:24:25 -118.858090 25.473741 BFGS: 33 16:24:26 -120.893022 26.268783 BFGS: 34 16:24:27 -123.031099 27.041430 BFGS: 35 16:24:28 -125.272977 27.812307 BFGS: 36 16:24:29 -127.619032 28.601130 BFGS: 37 16:24:30 -130.074538 29.359666 BFGS: 38 16:24:31 -132.621364 30.101411 BFGS: 39 16:24:31 -135.251066 30.871313 BFGS: 40 16:24:32 -137.951807 31.610170 BFGS: 41 16:24:33 -140.707888 32.262618 BFGS: 42 16:24:34 -143.502560 32.867789 BFGS: 43 16:24:35 -146.320901 33.417082 BFGS: 44 16:24:35 -149.133897 33.897575 BFGS: 45 16:24:36 -151.917975 34.329413 BFGS: 46 16:24:37 -154.644731 34.656123 BFGS: 47 16:24:38 -157.325039 34.928982 BFGS: 48 16:24:39 -159.946766 35.012079 BFGS: 49 16:24:40 -162.491004 34.951808 BFGS: 50 16:24:41 -164.944602 34.782970 BFGS: 51 16:24:42 -167.295052 34.357350 BFGS: 52 16:24:43 -169.524871 33.711469 BFGS: 53 16:24:43 -171.620227 32.772269 BFGS: 54 16:24:44 -173.563281 31.505148 BFGS: 55 16:24:46 -175.335174 29.852351 BFGS: 56 16:24:47 -176.913826 27.747377 BFGS: 57 16:24:48 -178.273294 25.114843 BFGS: 58 16:24:49 -179.383551 21.871758 BFGS: 59 16:24:50 -180.211554 17.952277 BFGS: 60 16:24:51 -180.725165 13.247878 BFGS: 61 16:24:52 -180.911924 10.144022 BFGS: 62 16:24:53 -180.950509 10.267474 BFGS: 63 16:24:54 -181.488557 12.202914 BFGS: 64 16:24:55 -181.750145 13.508799 BFGS: 65 16:24:56 -181.889789 13.801448 BFGS: 66 16:24:57 -182.430057 13.913474 BFGS: 67 16:24:58 -183.280036 12.803985 BFGS: 68 16:24:59 -184.500863 10.008236 BFGS: 69 16:25:00 -185.365799 7.610112 BFGS: 70 16:25:01 -186.065315 5.229364 BFGS: 71 16:25:02 -186.534192 2.550205 BFGS: 72 16:25:03 -186.680395 0.466030 BFGS: 73 16:25:04 -186.683502 0.042055 BFGS: 74 16:25:05 -186.683542 0.008890 BFGS: 75 16:25:06 -186.683544 0.000504 BFGS: 76 16:25:07 -186.683544 0.000028 BFGS: 77 16:25:08 -186.683544 0.000002 BFGS: 78 16:25:08 -186.683544 0.000000 BFGS: 79 16:25:09 -186.683544 0.000000 BFGS: 80 16:25:10 -186.683544 0.000000 Minimization converged after 80 steps. Maximum force component: 5.290903195437089e-10 eV/Angstrom Maximum stress component: 3.334635297112044e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 1.03837756e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 0.00000000e+00 1.89388096e-01] [1.00000000e+00 1.00000000e+00 8.10611904e-01] [6.66666667e-01 3.33333333e-01 5.22721430e-01] [6.66666667e-01 3.33333333e-01 1.43945237e-01] [3.33333333e-01 6.66666667e-01 8.56054763e-01] [3.33333333e-01 6.66666667e-01 4.77278570e-01]] cellpar = Cell([[2.2493078519947862, -2.336412110696241e-18, -2.8424793740352987e-16], [-1.1246539259973931, 1.947957740759289, -3.824841819435195e-15], [-1.787256822296659e-15, -2.4751660655145466e-14, 9.540331921034985]]) forces = [[ 7.88618235e-31 3.47113896e-44 -1.33795464e-29] [-1.97154559e-31 6.82963425e-31 -1.36592276e-45] [ 7.88618235e-31 3.47113896e-44 -1.33795464e-29] [-9.91197516e-26 -1.37268705e-24 5.29090320e-10] [ 9.91122598e-26 1.37268500e-24 -5.29090320e-10] [-9.91162029e-26 -1.37268500e-24 5.29090320e-10] [ 9.91134427e-26 1.37268705e-24 -5.29090320e-10] [-9.91118655e-26 -1.37268705e-24 5.29090320e-10] [ 9.91126541e-26 1.37268296e-24 -5.29090320e-10]] stress = [ 2.34181246e-11 2.34181246e-11 -3.33463530e-10 -8.00141999e-25 2.77147093e-25 -3.67903128e-26] energy per atom = -20.742615991611736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0