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 13:29:30 -85.566496 3.5867 BFGS: 1 13:29:30 -86.334720 4.5648 BFGS: 2 13:29:30 -87.041056 5.2126 BFGS: 3 13:29:30 -87.745001 5.8492 BFGS: 4 13:29:30 -88.444358 6.4706 BFGS: 5 13:29:30 -89.137756 7.0730 BFGS: 6 13:29:30 -89.827121 7.6840 BFGS: 7 13:29:30 -90.511557 8.2373 BFGS: 8 13:29:30 -91.194066 8.7839 BFGS: 9 13:29:30 -91.882537 9.2746 BFGS: 10 13:29:30 -92.578907 9.7678 BFGS: 11 13:29:30 -93.284868 10.1820 BFGS: 12 13:29:30 -93.999333 10.5579 BFGS: 13 13:29:30 -94.731417 10.8851 BFGS: 14 13:29:30 -95.493266 11.1680 BFGS: 15 13:29:30 -96.300916 11.4069 BFGS: 16 13:29:31 -97.177647 12.2648 BFGS: 17 13:29:31 -98.147825 13.2828 BFGS: 18 13:29:31 -99.140332 14.2530 BFGS: 19 13:29:31 -100.163098 15.1826 BFGS: 20 13:29:31 -101.223340 16.0760 BFGS: 21 13:29:31 -102.325821 16.9191 BFGS: 22 13:29:31 -103.476638 17.7318 BFGS: 23 13:29:31 -104.681388 18.5210 BFGS: 24 13:29:32 -105.945604 19.2929 BFGS: 25 13:29:32 -107.274795 20.0533 BFGS: 26 13:29:32 -108.675092 20.8662 BFGS: 27 13:29:32 -110.152119 21.6295 BFGS: 28 13:29:32 -111.709949 22.3808 BFGS: 29 13:29:32 -113.354730 23.1409 BFGS: 30 13:29:32 -115.091614 23.8995 BFGS: 31 13:29:32 -116.924148 24.6626 BFGS: 32 13:29:32 -118.858090 25.4737 BFGS: 33 13:29:32 -120.893022 26.2688 BFGS: 34 13:29:32 -123.031099 27.0414 BFGS: 35 13:29:32 -125.272977 27.8123 BFGS: 36 13:29:32 -127.619032 28.6011 BFGS: 37 13:29:32 -130.074538 29.3597 BFGS: 38 13:29:32 -132.621364 30.1014 BFGS: 39 13:29:32 -135.251066 30.8713 BFGS: 40 13:29:32 -137.951807 31.6102 BFGS: 41 13:29:32 -140.707888 32.2626 BFGS: 42 13:29:32 -143.502560 32.8678 BFGS: 43 13:29:32 -146.320901 33.4171 BFGS: 44 13:29:32 -149.133897 33.8976 BFGS: 45 13:29:32 -151.917975 34.3294 BFGS: 46 13:29:33 -154.644731 34.6561 BFGS: 47 13:29:33 -157.325039 34.9290 BFGS: 48 13:29:33 -159.946766 35.0121 BFGS: 49 13:29:33 -162.491004 34.9518 BFGS: 50 13:29:33 -164.944602 34.7830 BFGS: 51 13:29:33 -167.295052 34.3574 BFGS: 52 13:29:33 -169.524871 33.7115 BFGS: 53 13:29:33 -171.620227 32.7723 BFGS: 54 13:29:33 -173.563281 31.5051 BFGS: 55 13:29:33 -175.335174 29.8524 BFGS: 56 13:29:33 -176.913826 27.7474 BFGS: 57 13:29:33 -178.273294 25.1148 BFGS: 58 13:29:33 -179.383551 21.8718 BFGS: 59 13:29:33 -180.211554 17.9523 BFGS: 60 13:29:33 -180.725165 13.2479 BFGS: 61 13:29:33 -180.911924 10.1440 BFGS: 62 13:29:33 -180.950509 10.2675 BFGS: 63 13:29:33 -181.488557 12.2029 BFGS: 64 13:29:33 -181.750145 13.5088 BFGS: 65 13:29:33 -181.889789 13.8014 BFGS: 66 13:29:34 -182.430057 13.9135 BFGS: 67 13:29:34 -183.280036 12.8040 BFGS: 68 13:29:34 -184.500863 10.0082 BFGS: 69 13:29:34 -185.365799 7.6101 BFGS: 70 13:29:34 -186.065315 5.2294 BFGS: 71 13:29:34 -186.534192 2.5502 BFGS: 72 13:29:34 -186.680395 0.4660 BFGS: 73 13:29:34 -186.683502 0.0421 BFGS: 74 13:29:34 -186.683542 0.0089 BFGS: 75 13:29:34 -186.683544 0.0005 BFGS: 76 13:29:34 -186.683544 0.0000 BFGS: 77 13:29:34 -186.683544 0.0000 BFGS: 78 13:29:34 -186.683544 0.0000 BFGS: 79 13:29:34 -186.683544 0.0000 BFGS: 80 13:29:35 -186.683544 0.0000 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