element(s): ['O', 'V'] AFLOW prototype label: A2B_oP6_58_g_a 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: ['4.5082', '1.0011978', '0.67084424', '0.29745386', '0.69881881'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.29745386 0.69881881 0. ] [0. 0. 0. ]] spacegroup = 58 cell = [[4.5082, 0, 0], [0, 4.5136, 0], [0, 0, 3.0243]] ========================================= Step Time Energy fmax BFGS: 0 17:06:51 -43.524159 49.813278 BFGS: 1 17:06:51 -50.989201 44.708576 BFGS: 2 17:06:51 -55.086292 34.890879 BFGS: 3 17:06:51 -58.841157 29.463460 BFGS: 4 17:06:51 -61.769561 25.026172 BFGS: 5 17:06:51 -64.072274 21.354287 BFGS: 6 17:06:51 -65.911098 18.281832 BFGS: 7 17:06:51 -67.421719 15.636956 BFGS: 8 17:06:51 -68.735161 13.268560 BFGS: 9 17:06:51 -69.946021 11.007966 BFGS: 10 17:06:51 -71.115394 8.774687 BFGS: 11 17:06:51 -72.260964 6.526752 BFGS: 12 17:06:51 -73.362047 4.557296 BFGS: 13 17:06:51 -74.392056 4.506204 BFGS: 14 17:06:51 -75.318809 4.322238 BFGS: 15 17:06:51 -76.125468 4.799871 BFGS: 16 17:06:51 -76.815614 6.606464 BFGS: 17 17:06:51 -77.415985 8.213152 BFGS: 18 17:06:51 -77.957796 9.632961 BFGS: 19 17:06:51 -78.469573 10.895348 BFGS: 20 17:06:51 -78.971232 12.034858 BFGS: 21 17:06:51 -79.474658 13.097912 BFGS: 22 17:06:51 -79.984792 14.079338 BFGS: 23 17:06:51 -80.497157 15.025864 BFGS: 24 17:06:51 -81.022626 15.962362 BFGS: 25 17:06:51 -81.571499 16.862261 BFGS: 26 17:06:51 -82.155513 17.742129 BFGS: 27 17:06:51 -82.788311 18.559902 BFGS: 28 17:06:51 -83.479516 19.319348 BFGS: 29 17:06:51 -84.238063 19.907291 BFGS: 30 17:06:51 -85.058332 20.243831 BFGS: 31 17:06:51 -85.849346 20.163042 BFGS: 32 17:06:51 -86.543606 20.433740 BFGS: 33 17:06:51 -87.028944 20.803576 BFGS: 34 17:06:51 -87.172306 20.916250 BFGS: 35 17:06:51 -87.266773 20.991175 BFGS: 36 17:06:51 -87.464206 21.163811 BFGS: 37 17:06:51 -87.733617 21.393936 BFGS: 38 17:06:51 -88.012738 21.610683 BFGS: 39 17:06:51 -88.305227 21.812153 BFGS: 40 17:06:51 -88.610483 22.001977 BFGS: 41 17:06:51 -88.925342 22.162305 BFGS: 42 17:06:51 -89.248844 22.331486 BFGS: 43 17:06:51 -89.578299 22.439437 BFGS: 44 17:06:51 -89.913103 22.536493 BFGS: 45 17:06:52 -90.291919 22.614368 BFGS: 46 17:06:52 -90.672597 22.723243 BFGS: 47 17:06:52 -91.053418 22.791942 BFGS: 48 17:06:52 -91.431619 22.866515 BFGS: 49 17:06:52 -91.803676 22.930396 BFGS: 50 17:06:52 -92.167258 22.988550 BFGS: 51 17:06:52 -92.518845 23.057538 BFGS: 52 17:06:52 -92.856395 23.145986 BFGS: 53 17:06:52 -93.180877 23.258867 BFGS: 54 17:06:52 -93.497650 23.395563 BFGS: 55 17:06:52 -93.814705 23.551764 BFGS: 56 17:06:52 -94.138459 23.724313 BFGS: 57 17:06:52 -94.472208 23.912507 BFGS: 58 17:06:52 -94.817556 24.116050 BFGS: 59 17:06:52 -95.176765 24.339388 BFGS: 60 17:06:52 -95.550371 24.589723 BFGS: 61 17:06:52 -95.941219 24.858300 BFGS: 62 17:06:52 -96.347507 25.134130 BFGS: 63 17:06:52 -96.769576 25.397576 BFGS: 64 17:06:52 -97.205984 25.661904 BFGS: 65 17:06:52 -97.658950 25.980237 BFGS: 66 17:06:52 -98.130578 26.240645 BFGS: 67 17:06:52 -98.617015 26.476669 BFGS: 68 17:06:52 -99.115827 26.700242 BFGS: 69 17:06:52 -99.627762 26.901929 BFGS: 70 17:06:52 -100.148505 27.002095 BFGS: 71 17:06:53 -100.674199 27.047784 BFGS: 72 17:06:53 -101.198773 26.985970 BFGS: 73 17:06:54 -101.719106 26.787055 BFGS: 74 17:06:54 -102.227027 26.423235 BFGS: 75 17:06:54 -102.713025 25.796089 BFGS: 76 17:06:54 -103.164844 24.823147 BFGS: 77 17:06:54 -103.569904 23.473128 BFGS: 78 17:06:55 -103.911752 21.611704 BFGS: 79 17:06:55 -104.160994 19.546705 BFGS: 80 17:06:55 -104.322878 19.770264 BFGS: 81 17:06:55 -104.448261 19.994754 BFGS: 82 17:06:56 -104.578519 20.204561 BFGS: 83 17:06:56 -104.727250 20.388318 BFGS: 84 17:06:56 -104.893595 20.558585 BFGS: 85 17:06:57 -105.075809 20.716175 BFGS: 86 17:06:57 -105.269013 20.867312 BFGS: 87 17:06:57 -105.470292 21.011856 BFGS: 88 17:06:58 -105.676368 21.153093 BFGS: 89 17:06:58 -105.882711 21.302768 BFGS: 90 17:06:58 -106.096409 21.473160 BFGS: 91 17:06:59 -106.330661 21.690387 BFGS: 92 17:07:00 -106.599771 21.951815 BFGS: 93 17:07:00 -106.911958 22.244043 BFGS: 94 17:07:01 -107.240191 22.557449 BFGS: 95 17:07:01 -107.569154 22.876109 BFGS: 96 17:07:01 -107.892846 23.182017 BFGS: 97 17:07:02 -108.208572 23.483928 BFGS: 98 17:07:02 -108.513794 23.777293 BFGS: 99 17:07:02 -108.807724 24.055762 BFGS: 100 17:07:02 -109.091029 25.161680 BFGS: 101 17:07:03 -109.366512 26.743244 BFGS: 102 17:07:03 -109.632214 28.127633 BFGS: 103 17:07:03 -109.890883 29.350568 BFGS: 104 17:07:03 -110.152119 30.457197 BFGS: 105 17:07:04 -110.421601 31.464484 BFGS: 106 17:07:04 -110.710133 32.404905 BFGS: 107 17:07:04 -111.028348 33.257692 BFGS: 108 17:07:04 -111.404537 34.109204 BFGS: 109 17:07:05 -111.876590 34.936561 BFGS: 110 17:07:05 -112.498341 35.695620 BFGS: 111 17:07:05 -113.339167 36.371573 BFGS: 112 17:07:05 -114.051612 36.676779 BFGS: 113 17:07:05 -114.700664 36.800006 BFGS: 114 17:07:05 -115.345162 36.804811 BFGS: 115 17:07:06 -115.995910 36.680344 BFGS: 116 17:07:06 -116.650102 36.463702 BFGS: 117 17:07:06 -117.306139 36.147060 BFGS: 118 17:07:06 -117.959255 35.721584 BFGS: 119 17:07:06 -118.604423 35.185699 BFGS: 120 17:07:06 -119.232675 34.524835 BFGS: 121 17:07:06 -119.833689 33.719863 BFGS: 122 17:07:06 -120.400638 32.752382 BFGS: 123 17:07:06 -120.951048 31.623968 BFGS: 124 17:07:06 -121.537189 30.322185 BFGS: 125 17:07:06 -122.243928 28.704643 BFGS: 126 17:07:06 -123.276638 26.443054 BFGS: 127 17:07:07 -124.761874 23.482973 BFGS: 128 17:07:07 -126.063631 21.278738 BFGS: 129 17:07:07 -127.325980 19.396862 BFGS: 130 17:07:07 -128.559435 18.709433 BFGS: 131 17:07:07 -129.746911 19.537479 BFGS: 132 17:07:08 -130.851707 19.970027 BFGS: 133 17:07:08 -131.847731 20.234508 BFGS: 134 17:07:08 -132.692339 20.055547 BFGS: 135 17:07:08 -133.375638 19.998280 BFGS: 136 17:07:08 -133.850668 18.868668 BFGS: 137 17:07:08 -134.110501 19.263954 BFGS: 138 17:07:09 -134.202248 16.365603 BFGS: 139 17:07:09 -134.259804 15.940247 BFGS: 140 17:07:10 -134.641270 17.235676 BFGS: 141 17:07:10 -134.989480 19.397628 BFGS: 142 17:07:10 -135.735212 21.673378 BFGS: 143 17:07:10 -136.921232 22.398142 BFGS: 144 17:07:10 -138.498957 20.743444 BFGS: 145 17:07:10 -139.915683 18.430882 BFGS: 146 17:07:10 -141.250250 15.947649 BFGS: 147 17:07:10 -142.552733 13.379353 BFGS: 148 17:07:10 -143.685327 10.408466 BFGS: 149 17:07:10 -144.652135 7.014504 BFGS: 150 17:07:10 -145.201149 3.130618 BFGS: 151 17:07:10 -145.375323 4.836572 BFGS: 152 17:07:10 -145.404324 2.445854 BFGS: 153 17:07:10 -145.433835 0.912477 BFGS: 154 17:07:10 -145.438567 0.846683 BFGS: 155 17:07:10 -145.440196 0.423735 BFGS: 156 17:07:10 -145.440331 0.421844 BFGS: 157 17:07:10 -145.440413 0.415130 BFGS: 158 17:07:10 -145.440460 0.409856 BFGS: 159 17:07:10 -145.440730 0.375404 BFGS: 160 17:07:10 -145.441187 0.310322 BFGS: 161 17:07:10 -145.442012 0.410857 BFGS: 162 17:07:10 -145.442753 0.345626 BFGS: 163 17:07:10 -145.443099 0.134490 BFGS: 164 17:07:10 -145.443145 0.014568 BFGS: 165 17:07:10 -145.443147 0.001198 BFGS: 166 17:07:10 -145.443147 0.000080 BFGS: 167 17:07:10 -145.443147 0.000002 BFGS: 168 17:07:11 -145.443147 0.000000 BFGS: 169 17:07:11 -145.443147 0.000000 BFGS: 170 17:07:11 -145.443147 0.000000 Minimization converged after 170 steps. Maximum force component: 1.632549158751555e-09 eV/Angstrom Maximum stress component: 1.8687014954486376e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[2.50000000e-01 5.00000000e-01 3.18982147e-34] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 1.91783590e-12 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[2.725674246391584, -1.4998405289849243e-35, 0.0], [6.407406592453564e-35, 3.9996507757030897, 0.0], [0.0, 0.0, 3.999650775693906]]) forces = [[ 1.37392901e-09 -1.63254916e-09 0.00000000e+00] [-1.37392901e-09 1.63254916e-09 0.00000000e+00] [-1.37392901e-09 -1.63254916e-09 0.00000000e+00] [ 1.37392901e-09 1.63254916e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.40345717e-10 1.86870150e-10 1.36240181e-10 0.00000000e+00 0.00000000e+00 -2.89443900e-31] energy per atom = -24.24052445419653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP6_58_g_a, while relaxed is A2B_tI6_139_d_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.