element(s): ['Ni', 'O'] AFLOW prototype label: AB2_mC6_12_a_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8573', '0.57746073', '1.1863999', '124.705', '0.53120423', '0.79949168'] 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. ] [0.53120423 0. 0.79949168]] spacegroup = 12 cell = [[4.8573, 0, 0], [0, 2.8049, 0], [-3.2810005455647, 0, 4.7374831619758]] ========================================= Step Time Energy fmax BFGS: 0 13:29:31 -56.784529 4.1928 BFGS: 1 13:29:31 -57.327928 3.9226 BFGS: 2 13:29:32 -57.793955 3.2061 BFGS: 3 13:29:32 -58.543263 3.9416 BFGS: 4 13:29:32 -59.275897 6.0186 BFGS: 5 13:29:32 -59.955168 5.8172 BFGS: 6 13:29:32 -60.543661 4.8926 BFGS: 7 13:29:32 -61.342197 5.4218 BFGS: 8 13:29:32 -62.019537 4.9747 BFGS: 9 13:29:32 -62.725386 4.6672 BFGS: 10 13:29:32 -63.405398 4.3848 BFGS: 11 13:29:32 -64.007455 5.4110 BFGS: 12 13:29:32 -64.551886 6.4424 BFGS: 13 13:29:32 -65.218114 6.6154 BFGS: 14 13:29:32 -65.889050 6.6041 BFGS: 15 13:29:33 -66.540752 6.4850 BFGS: 16 13:29:33 -67.157970 6.2849 BFGS: 17 13:29:33 -67.727079 6.0020 BFGS: 18 13:29:33 -68.231667 5.6208 BFGS: 19 13:29:33 -68.658058 5.1514 BFGS: 20 13:29:33 -69.004691 4.6161 BFGS: 21 13:29:33 -69.296422 4.0877 BFGS: 22 13:29:33 -69.569425 4.3281 BFGS: 23 13:29:33 -69.825147 5.1168 BFGS: 24 13:29:33 -70.087123 5.8444 BFGS: 25 13:29:33 -70.347452 6.5925 BFGS: 26 13:29:33 -70.606001 7.3782 BFGS: 27 13:29:33 -70.867060 8.1591 BFGS: 28 13:29:34 -71.135910 8.9582 BFGS: 29 13:29:34 -71.416800 9.8018 BFGS: 30 13:29:34 -71.714910 10.6808 BFGS: 31 13:29:34 -72.035246 11.5537 BFGS: 32 13:29:35 -72.384063 12.4617 BFGS: 33 13:29:35 -72.768220 13.3340 BFGS: 34 13:29:35 -73.197909 14.2161 BFGS: 35 13:29:35 -73.683690 15.0862 BFGS: 36 13:29:36 -74.235953 15.9352 BFGS: 37 13:29:36 -74.872134 16.8290 BFGS: 38 13:29:36 -75.611480 17.7169 BFGS: 39 13:29:36 -76.481192 18.6132 BFGS: 40 13:29:37 -77.510351 19.5655 BFGS: 41 13:29:37 -78.733862 20.5958 BFGS: 42 13:29:37 -80.179555 21.6109 BFGS: 43 13:29:37 -81.861285 22.6340 BFGS: 44 13:29:37 -83.712780 23.3810 BFGS: 45 13:29:37 -85.526834 23.5389 BFGS: 46 13:29:37 -86.875278 22.6898 BFGS: 47 13:29:37 -87.688457 21.4623 BFGS: 48 13:29:38 -88.248526 21.0648 BFGS: 49 13:29:38 -88.728675 21.5682 BFGS: 50 13:29:38 -89.178440 21.8655 BFGS: 51 13:29:38 -89.618898 21.9912 BFGS: 52 13:29:38 -90.053482 22.1915 BFGS: 53 13:29:38 -90.489390 22.1428 BFGS: 54 13:29:39 -90.921574 22.4033 BFGS: 55 13:29:39 -91.359467 22.2556 BFGS: 56 13:29:39 -91.794411 22.3614 BFGS: 57 13:29:39 -92.230951 22.3547 BFGS: 58 13:29:40 -92.670308 22.4553 BFGS: 59 13:29:40 -93.115120 22.5396 BFGS: 60 13:29:40 -93.565552 22.6375 BFGS: 61 13:29:40 -94.023109 22.7124 BFGS: 62 13:29:41 -94.489401 22.7673 BFGS: 63 13:29:41 -94.965419 22.9109 BFGS: 64 13:29:41 -95.451821 22.9475 BFGS: 65 13:29:41 -95.948776 23.0631 BFGS: 66 13:29:42 -96.457126 23.0816 BFGS: 67 13:29:42 -96.975981 23.1149 BFGS: 68 13:29:42 -97.506136 23.1203 BFGS: 69 13:29:42 -98.047212 23.1297 BFGS: 70 13:29:43 -98.600052 23.0897 BFGS: 71 13:29:43 -99.164698 23.1129 BFGS: 72 13:29:43 -99.741245 23.0637 BFGS: 73 13:29:43 -100.327983 23.2618 BFGS: 74 13:29:43 -100.926121 23.4595 BFGS: 75 13:29:43 -101.534523 23.6394 BFGS: 76 13:29:43 -102.154502 23.8313 BFGS: 77 13:29:43 -102.783700 23.9867 BFGS: 78 13:29:43 -103.423976 24.1542 BFGS: 79 13:29:43 -104.071982 24.2817 BFGS: 80 13:29:43 -104.731602 24.4342 BFGS: 81 13:29:43 -105.395302 24.4982 BFGS: 82 13:29:43 -106.075399 24.7564 BFGS: 83 13:29:44 -106.755331 24.9031 BFGS: 84 13:29:44 -107.432479 25.0531 BFGS: 85 13:29:44 -108.107583 25.2377 BFGS: 86 13:29:44 -108.784413 26.9907 BFGS: 87 13:29:44 -109.706711 25.2689 BFGS: 88 13:29:45 -110.589402 25.1767 BFGS: 89 13:29:45 -111.474452 25.0804 BFGS: 90 13:29:45 -112.360059 24.9515 BFGS: 91 13:29:45 -113.245524 24.7964 BFGS: 92 13:29:45 -114.131613 24.6057 BFGS: 93 13:29:46 -115.016187 24.3753 BFGS: 94 13:29:46 -115.898919 24.1137 BFGS: 95 13:29:46 -116.777987 23.7957 BFGS: 96 13:29:46 -117.653948 23.4483 BFGS: 97 13:29:47 -118.523825 23.0315 BFGS: 98 13:29:47 -119.389517 22.5853 BFGS: 99 13:29:47 -120.247313 22.0829 BFGS: 100 13:29:47 -121.097929 21.5173 BFGS: 101 13:29:47 -121.940039 20.9045 BFGS: 102 13:29:47 -122.772171 20.2598 BFGS: 103 13:29:48 -123.592749 19.5487 BFGS: 104 13:29:48 -124.401883 18.7892 BFGS: 105 13:29:48 -125.196551 18.2997 BFGS: 106 13:29:48 -125.976443 18.0013 BFGS: 107 13:29:48 -126.737636 17.6963 BFGS: 108 13:29:48 -127.480840 17.3445 BFGS: 109 13:29:48 -128.201617 17.0059 BFGS: 110 13:29:49 -128.900922 16.6320 BFGS: 111 13:29:49 -129.574162 16.2938 BFGS: 112 13:29:49 -130.223931 15.9275 BFGS: 113 13:29:49 -130.843936 15.6560 BFGS: 114 13:29:50 -131.442276 15.3364 BFGS: 115 13:29:50 -132.007342 15.2179 BFGS: 116 13:29:50 -132.557224 14.9861 BFGS: 117 13:29:50 -133.071743 15.0680 BFGS: 118 13:29:50 -133.581138 14.9697 BFGS: 119 13:29:51 -134.051055 15.3261 BFGS: 120 13:29:51 -134.528223 15.4057 BFGS: 121 13:29:51 -134.974014 15.8890 BFGS: 122 13:29:51 -135.424784 16.2103 BFGS: 123 13:29:51 -135.856836 16.7524 BFGS: 124 13:29:52 -136.287492 17.2002 BFGS: 125 13:29:52 -136.708322 17.6552 BFGS: 126 13:29:52 -137.121998 17.9870 BFGS: 127 13:29:52 -137.523651 18.1808 BFGS: 128 13:29:52 -137.913635 18.1146 BFGS: 129 13:29:53 -138.282396 17.7492 BFGS: 130 13:29:53 -138.627135 16.9870 BFGS: 131 13:29:53 -138.939763 18.0038 BFGS: 132 13:29:53 -139.215903 19.1005 BFGS: 133 13:29:54 -139.453611 20.1101 BFGS: 134 13:29:54 -139.664860 21.0822 BFGS: 135 13:29:54 -139.871455 21.9294 BFGS: 136 13:29:54 -140.082353 22.5056 BFGS: 137 13:29:55 -140.308016 22.8378 BFGS: 138 13:29:55 -140.547172 22.9485 BFGS: 139 13:29:55 -140.797155 22.9080 BFGS: 140 13:29:55 -141.054037 22.7144 BFGS: 141 13:29:56 -141.315301 22.4175 BFGS: 142 13:29:56 -141.580146 22.0470 BFGS: 143 13:29:56 -141.849066 21.6366 BFGS: 144 13:29:56 -142.121747 21.1263 BFGS: 145 13:29:57 -142.400076 20.6034 BFGS: 146 13:29:57 -142.685593 20.0240 BFGS: 147 13:29:57 -142.979511 19.4190 BFGS: 148 13:29:57 -143.283288 18.7736 BFGS: 149 13:29:58 -143.597211 18.0853 BFGS: 150 13:29:58 -143.922642 17.3880 BFGS: 151 13:29:58 -144.260775 17.5422 BFGS: 152 13:29:58 -144.611185 17.8291 BFGS: 153 13:29:59 -144.974770 18.0830 BFGS: 154 13:29:59 -145.351857 18.3402 BFGS: 155 13:29:59 -145.743445 18.5772 BFGS: 156 13:29:59 -146.149090 18.7694 BFGS: 157 13:29:59 -146.566492 18.9384 BFGS: 158 13:29:59 -146.996317 19.0445 BFGS: 159 13:29:59 -147.435697 19.0974 BFGS: 160 13:29:59 -147.882020 19.0791 BFGS: 161 13:29:59 -148.333405 18.9464 BFGS: 162 13:30:00 -148.785517 18.6813 BFGS: 163 13:30:00 -149.231963 18.2406 BFGS: 164 13:30:00 -149.668105 17.5821 BFGS: 165 13:30:00 -150.089309 16.6383 BFGS: 166 13:30:00 -150.498749 15.3754 BFGS: 167 13:30:00 -150.914059 15.6828 BFGS: 168 13:30:00 -151.376774 16.5648 BFGS: 169 13:30:00 -151.943606 16.8280 BFGS: 170 13:30:00 -152.543854 15.9440 BFGS: 171 13:30:00 -153.122563 14.6529 BFGS: 172 13:30:01 -153.604898 15.5965 BFGS: 173 13:30:01 -153.983301 16.4951 BFGS: 174 13:30:01 -154.276022 17.1943 BFGS: 175 13:30:01 -154.489470 17.7515 BFGS: 176 13:30:01 -154.642186 18.0469 BFGS: 177 13:30:02 -154.755473 18.2641 BFGS: 178 13:30:02 -154.841311 18.2968 BFGS: 179 13:30:02 -154.907090 18.2034 BFGS: 180 13:30:02 -154.960704 17.9522 BFGS: 181 13:30:02 -155.010361 17.5232 BFGS: 182 13:30:02 -155.073309 16.8810 BFGS: 183 13:30:02 -155.160010 16.0629 BFGS: 184 13:30:02 -155.220190 15.2809 BFGS: 185 13:30:02 -155.241479 15.2675 BFGS: 186 13:30:02 -155.250083 15.3060 BFGS: 187 13:30:02 -155.254507 15.5363 BFGS: 188 13:30:03 -155.256222 15.5738 BFGS: 189 13:30:03 -155.257114 15.7005 BFGS: 190 13:30:03 -155.257156 15.6663 BFGS: 191 13:30:03 -155.257177 15.6655 BFGS: 192 13:30:03 -155.257185 15.6610 BFGS: 193 13:30:04 -155.257192 15.6552 BFGS: 194 13:30:04 -155.257197 15.6531 BFGS: 195 13:30:04 -155.257224 15.6448 BFGS: 196 13:30:04 -155.257281 15.6345 BFGS: 197 13:30:04 -155.257447 15.6152 BFGS: 198 13:30:04 -155.257861 15.5850 BFGS: 199 13:30:04 -155.258975 15.5324 BFGS: 200 13:30:05 -155.261858 15.4425 BFGS: 201 13:30:05 -155.269444 15.2806 BFGS: 202 13:30:05 -155.289192 14.9803 BFGS: 203 13:30:05 -155.340345 14.3995 BFGS: 204 13:30:05 -155.469754 13.2576 BFGS: 205 13:30:05 -155.729346 13.3713 BFGS: 206 13:30:05 -156.208673 12.8642 BFGS: 207 13:30:05 -156.889771 10.9237 BFGS: 208 13:30:05 -157.505653 8.0497 BFGS: 209 13:30:06 -157.978149 4.6617 BFGS: 210 13:30:06 -158.180516 2.2685 BFGS: 211 13:30:06 -158.255847 0.6438 BFGS: 212 13:30:06 -158.264930 0.4176 BFGS: 213 13:30:06 -158.266493 0.1254 BFGS: 214 13:30:07 -158.266661 0.0258 BFGS: 215 13:30:07 -158.266668 0.0078 BFGS: 216 13:30:07 -158.266669 0.0016 BFGS: 217 13:30:07 -158.266669 0.0003 BFGS: 218 13:30:07 -158.266669 0.0000 BFGS: 219 13:30:08 -158.266669 0.0000 BFGS: 220 13:30:08 -158.266669 0.0000 BFGS: 221 13:30:08 -158.266669 0.0000 BFGS: 222 13:30:08 -158.266669 0.0000 BFGS: 223 13:30:08 -158.266669 0.0000 Minimization converged after 223 steps. Maximum force component: 2.2062931723885854e-09 eV/Angstrom Maximum stress component: 1.5739309735751998e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.94433159e-17] [1.66666667e-01 0.00000000e+00 5.00000000e-01] [8.33333333e-01 0.00000000e+00 5.00000000e-01] [6.66666667e-01 5.00000000e-01 5.00000000e-01] [3.33333333e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[1.57210251312859, -3.274517270770168e-16, -3.6966302680429655], [2.0230156165915082e-17, 2.3192370620853864, -7.476482614632718e-17], [0.7948162529005786, 3.723873713828565e-17, 4.703233220100288]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.00171031e-11 7.35089979e-26 2.20629317e-09] [ 4.00171031e-11 -7.35089979e-26 -2.20629317e-09] [-4.00171031e-11 7.35089979e-26 2.20629317e-09] [ 4.00171031e-11 -7.35089979e-26 -2.20629317e-09]] stress = [ 9.78120983e-12 -1.67946454e-11 4.30474317e-11 -1.35605801e-26 1.57393097e-10 -5.16866831e-26] energy per atom = -26.37777812735365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mC6_12_a_i, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.