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 16:24:21 -56.784529 4.192812 BFGS: 1 16:24:22 -57.327928 3.922618 BFGS: 2 16:24:22 -57.793955 3.206114 BFGS: 3 16:24:23 -58.543263 3.941624 BFGS: 4 16:24:23 -59.275897 6.018642 BFGS: 5 16:24:24 -59.955168 5.817151 BFGS: 6 16:24:24 -60.543661 4.892582 BFGS: 7 16:24:25 -61.342197 5.421755 BFGS: 8 16:24:25 -62.019537 4.974716 BFGS: 9 16:24:26 -62.725386 4.667156 BFGS: 10 16:24:26 -63.405398 4.384849 BFGS: 11 16:24:27 -64.007455 5.410956 BFGS: 12 16:24:27 -64.551886 6.442445 BFGS: 13 16:24:28 -65.218114 6.615395 BFGS: 14 16:24:28 -65.889050 6.604132 BFGS: 15 16:24:29 -66.540752 6.485005 BFGS: 16 16:24:29 -67.157970 6.284862 BFGS: 17 16:24:30 -67.727079 6.001955 BFGS: 18 16:24:30 -68.231667 5.620832 BFGS: 19 16:24:31 -68.658058 5.151438 BFGS: 20 16:24:31 -69.004691 4.616095 BFGS: 21 16:24:32 -69.296422 4.087663 BFGS: 22 16:24:33 -69.569425 4.328076 BFGS: 23 16:24:33 -69.825147 5.116792 BFGS: 24 16:24:34 -70.087123 5.844365 BFGS: 25 16:24:34 -70.347452 6.592519 BFGS: 26 16:24:35 -70.606001 7.378155 BFGS: 27 16:24:35 -70.867060 8.159074 BFGS: 28 16:24:36 -71.135910 8.958215 BFGS: 29 16:24:37 -71.416800 9.801764 BFGS: 30 16:24:37 -71.714910 10.680817 BFGS: 31 16:24:38 -72.035246 11.553663 BFGS: 32 16:24:39 -72.384063 12.461713 BFGS: 33 16:24:39 -72.768220 13.334008 BFGS: 34 16:24:40 -73.197909 14.216109 BFGS: 35 16:24:41 -73.683690 15.086231 BFGS: 36 16:24:41 -74.235953 15.935155 BFGS: 37 16:24:42 -74.872134 16.828979 BFGS: 38 16:24:43 -75.611480 17.716899 BFGS: 39 16:24:44 -76.481192 18.613158 BFGS: 40 16:24:45 -77.510351 19.565515 BFGS: 41 16:24:46 -78.733862 20.595838 BFGS: 42 16:24:46 -80.179555 21.610901 BFGS: 43 16:24:47 -81.861285 22.634021 BFGS: 44 16:24:48 -83.712780 23.380998 BFGS: 45 16:24:49 -85.526834 23.538883 BFGS: 46 16:24:50 -86.875278 22.689755 BFGS: 47 16:24:51 -87.688457 21.462314 BFGS: 48 16:24:52 -88.248526 21.064793 BFGS: 49 16:24:53 -88.728675 21.568218 BFGS: 50 16:24:54 -89.178440 21.865540 BFGS: 51 16:24:55 -89.618898 21.991221 BFGS: 52 16:24:56 -90.053482 22.191520 BFGS: 53 16:24:57 -90.489390 22.142792 BFGS: 54 16:24:58 -90.921574 22.403349 BFGS: 55 16:24:59 -91.359467 22.255566 BFGS: 56 16:25:00 -91.794411 22.361448 BFGS: 57 16:25:01 -92.230951 22.354687 BFGS: 58 16:25:02 -92.670308 22.455274 BFGS: 59 16:25:03 -93.115120 22.539578 BFGS: 60 16:25:04 -93.565552 22.637516 BFGS: 61 16:25:05 -94.023109 22.712370 BFGS: 62 16:25:06 -94.489401 22.767303 BFGS: 63 16:25:07 -94.965419 22.910857 BFGS: 64 16:25:08 -95.451821 22.947508 BFGS: 65 16:25:09 -95.948776 23.063096 BFGS: 66 16:25:10 -96.457126 23.081571 BFGS: 67 16:25:11 -96.975981 23.114876 BFGS: 68 16:25:12 -97.506136 23.120347 BFGS: 69 16:25:13 -98.047212 23.129694 BFGS: 70 16:25:14 -98.600052 23.089672 BFGS: 71 16:25:15 -99.164698 23.112854 BFGS: 72 16:25:16 -99.741245 23.063734 BFGS: 73 16:25:17 -100.327983 23.261811 BFGS: 74 16:25:18 -100.926121 23.459456 BFGS: 75 16:25:19 -101.534523 23.639436 BFGS: 76 16:25:21 -102.154502 23.831327 BFGS: 77 16:25:22 -102.783700 23.986732 BFGS: 78 16:25:23 -103.423976 24.154195 BFGS: 79 16:25:24 -104.071982 24.281723 BFGS: 80 16:25:25 -104.731602 24.434162 BFGS: 81 16:25:26 -105.395302 24.498158 BFGS: 82 16:25:28 -106.075399 24.756442 BFGS: 83 16:25:29 -106.755331 24.903091 BFGS: 84 16:25:30 -107.432479 25.053139 BFGS: 85 16:25:31 -108.107583 25.237681 BFGS: 86 16:25:32 -108.784413 26.990679 BFGS: 87 16:25:34 -109.706711 25.268930 BFGS: 88 16:25:35 -110.589402 25.176673 BFGS: 89 16:25:36 -111.474452 25.080392 BFGS: 90 16:25:37 -112.360059 24.951469 BFGS: 91 16:25:38 -113.245524 24.796437 BFGS: 92 16:25:40 -114.131613 24.605722 BFGS: 93 16:25:41 -115.016187 24.375284 BFGS: 94 16:25:42 -115.898919 24.113693 BFGS: 95 16:25:43 -116.777987 23.795665 BFGS: 96 16:25:44 -117.653948 23.448300 BFGS: 97 16:25:45 -118.523825 23.031501 BFGS: 98 16:25:46 -119.389517 22.585291 BFGS: 99 16:25:47 -120.247313 22.082939 BFGS: 100 16:25:48 -121.097929 21.517262 BFGS: 101 16:25:50 -121.940039 20.904539 BFGS: 102 16:25:51 -122.772171 20.259808 BFGS: 103 16:25:52 -123.592749 19.548668 BFGS: 104 16:25:53 -124.401883 18.789188 BFGS: 105 16:25:55 -125.196551 18.299688 BFGS: 106 16:25:56 -125.976443 18.001290 BFGS: 107 16:25:57 -126.737636 17.696253 BFGS: 108 16:25:58 -127.480840 17.344521 BFGS: 109 16:26:00 -128.201617 17.005867 BFGS: 110 16:26:01 -128.900922 16.632037 BFGS: 111 16:26:02 -129.574162 16.293764 BFGS: 112 16:26:03 -130.223931 15.927515 BFGS: 113 16:26:05 -130.843936 15.655997 BFGS: 114 16:26:06 -131.442276 15.336449 BFGS: 115 16:26:07 -132.007342 15.217878 BFGS: 116 16:26:08 -132.557224 14.986112 BFGS: 117 16:26:10 -133.071743 15.067964 BFGS: 118 16:26:11 -133.581138 14.969664 BFGS: 119 16:26:13 -134.051055 15.326057 BFGS: 120 16:26:14 -134.528223 15.405679 BFGS: 121 16:26:15 -134.974014 15.888980 BFGS: 122 16:26:16 -135.424784 16.210297 BFGS: 123 16:26:18 -135.856836 16.752352 BFGS: 124 16:26:19 -136.287492 17.200249 BFGS: 125 16:26:20 -136.708322 17.655173 BFGS: 126 16:26:21 -137.121998 17.987029 BFGS: 127 16:26:22 -137.523651 18.180836 BFGS: 128 16:26:23 -137.913635 18.114612 BFGS: 129 16:26:25 -138.282396 17.749217 BFGS: 130 16:26:26 -138.627135 16.987045 BFGS: 131 16:26:27 -138.939763 18.003773 BFGS: 132 16:26:28 -139.215903 19.100487 BFGS: 133 16:26:30 -139.453611 20.110134 BFGS: 134 16:26:31 -139.664860 21.082194 BFGS: 135 16:26:32 -139.871455 21.929449 BFGS: 136 16:26:33 -140.082353 22.505569 BFGS: 137 16:26:34 -140.308016 22.837828 BFGS: 138 16:26:35 -140.547172 22.948454 BFGS: 139 16:26:36 -140.797155 22.907983 BFGS: 140 16:26:38 -141.054037 22.714394 BFGS: 141 16:26:39 -141.315301 22.417475 BFGS: 142 16:26:40 -141.580146 22.046966 BFGS: 143 16:26:42 -141.849066 21.636579 BFGS: 144 16:26:43 -142.121747 21.126283 BFGS: 145 16:26:44 -142.400076 20.603354 BFGS: 146 16:26:46 -142.685593 20.023992 BFGS: 147 16:26:47 -142.979511 19.419003 BFGS: 148 16:26:48 -143.283288 18.773611 BFGS: 149 16:26:50 -143.597211 18.085345 BFGS: 150 16:26:51 -143.922642 17.388012 BFGS: 151 16:26:52 -144.260775 17.542245 BFGS: 152 16:26:53 -144.611185 17.829146 BFGS: 153 16:26:55 -144.974770 18.083036 BFGS: 154 16:26:56 -145.351857 18.340165 BFGS: 155 16:26:57 -145.743445 18.577172 BFGS: 156 16:26:58 -146.149090 18.769372 BFGS: 157 16:26:59 -146.566492 18.938431 BFGS: 158 16:27:01 -146.996317 19.044532 BFGS: 159 16:27:02 -147.435697 19.097377 BFGS: 160 16:27:03 -147.882020 19.079124 BFGS: 161 16:27:04 -148.333405 18.946375 BFGS: 162 16:27:05 -148.785517 18.681291 BFGS: 163 16:27:06 -149.231963 18.240602 BFGS: 164 16:27:07 -149.668105 17.582065 BFGS: 165 16:27:08 -150.089309 16.638338 BFGS: 166 16:27:09 -150.498749 15.375414 BFGS: 167 16:27:10 -150.914059 15.682805 BFGS: 168 16:27:12 -151.376774 16.564777 BFGS: 169 16:27:13 -151.943606 16.828025 BFGS: 170 16:27:14 -152.543854 15.944018 BFGS: 171 16:27:15 -153.122563 14.652936 BFGS: 172 16:27:16 -153.604898 15.596480 BFGS: 173 16:27:17 -153.983301 16.495096 BFGS: 174 16:27:18 -154.276022 17.194325 BFGS: 175 16:27:19 -154.489470 17.751535 BFGS: 176 16:27:20 -154.642186 18.046854 BFGS: 177 16:27:21 -154.755473 18.264068 BFGS: 178 16:27:22 -154.841311 18.296771 BFGS: 179 16:27:23 -154.907090 18.203406 BFGS: 180 16:27:24 -154.960704 17.952183 BFGS: 181 16:27:25 -155.010361 17.523155 BFGS: 182 16:27:27 -155.073309 16.881009 BFGS: 183 16:27:28 -155.160010 16.062942 BFGS: 184 16:27:29 -155.220190 15.280925 BFGS: 185 16:27:30 -155.241479 15.267469 BFGS: 186 16:27:31 -155.250083 15.305979 BFGS: 187 16:27:32 -155.254507 15.536271 BFGS: 188 16:27:33 -155.256222 15.573762 BFGS: 189 16:27:34 -155.257114 15.700501 BFGS: 190 16:27:35 -155.257156 15.666275 BFGS: 191 16:27:36 -155.257177 15.665487 BFGS: 192 16:27:37 -155.257185 15.660968 BFGS: 193 16:27:38 -155.257192 15.655209 BFGS: 194 16:27:39 -155.257197 15.653058 BFGS: 195 16:27:40 -155.257224 15.644794 BFGS: 196 16:27:41 -155.257281 15.634483 BFGS: 197 16:27:42 -155.257447 15.615217 BFGS: 198 16:27:43 -155.257861 15.585009 BFGS: 199 16:27:44 -155.258975 15.532425 BFGS: 200 16:27:46 -155.261858 15.442476 BFGS: 201 16:27:47 -155.269444 15.280602 BFGS: 202 16:27:48 -155.289192 14.980345 BFGS: 203 16:27:49 -155.340345 14.399492 BFGS: 204 16:27:50 -155.469754 13.257622 BFGS: 205 16:27:51 -155.729346 13.371277 BFGS: 206 16:27:52 -156.208673 12.864152 BFGS: 207 16:27:53 -156.889771 10.923731 BFGS: 208 16:27:54 -157.505653 8.049747 BFGS: 209 16:27:55 -157.978149 4.661750 BFGS: 210 16:27:56 -158.180516 2.268455 BFGS: 211 16:27:57 -158.255847 0.643834 BFGS: 212 16:27:58 -158.264930 0.417577 BFGS: 213 16:28:00 -158.266493 0.125365 BFGS: 214 16:28:01 -158.266661 0.025808 BFGS: 215 16:28:02 -158.266668 0.007758 BFGS: 216 16:28:04 -158.266669 0.001598 BFGS: 217 16:28:05 -158.266669 0.000347 BFGS: 218 16:28:06 -158.266669 0.000033 BFGS: 219 16:28:08 -158.266669 0.000005 BFGS: 220 16:28:09 -158.266669 0.000001 BFGS: 221 16:28:10 -158.266669 0.000000 BFGS: 222 16:28:12 -158.266669 0.000000 BFGS: 223 16:28:13 -158.266669 0.000000 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.