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 15:47:51 -43.524159 49.8133 BFGS: 1 15:47:52 -50.989201 44.7086 BFGS: 2 15:47:52 -55.086292 34.8909 BFGS: 3 15:47:52 -58.841157 29.4635 BFGS: 4 15:47:53 -61.769561 25.0262 BFGS: 5 15:47:53 -64.072274 21.3543 BFGS: 6 15:47:54 -65.911098 18.2818 BFGS: 7 15:47:54 -67.421719 15.6370 BFGS: 8 15:47:54 -68.735161 13.2686 BFGS: 9 15:47:54 -69.946021 11.0080 BFGS: 10 15:47:55 -71.115394 8.7747 BFGS: 11 15:47:55 -72.260964 6.5268 BFGS: 12 15:47:55 -73.362047 4.5573 BFGS: 13 15:47:56 -74.392056 4.5062 BFGS: 14 15:47:56 -75.318809 4.3222 BFGS: 15 15:47:56 -76.125468 4.7999 BFGS: 16 15:47:56 -76.815614 6.6065 BFGS: 17 15:47:57 -77.415985 8.2132 BFGS: 18 15:47:57 -77.957796 9.6330 BFGS: 19 15:47:57 -78.469573 10.8953 BFGS: 20 15:47:57 -78.971232 12.0349 BFGS: 21 15:47:58 -79.474658 13.0979 BFGS: 22 15:47:58 -79.984792 14.0793 BFGS: 23 15:47:59 -80.497157 15.0259 BFGS: 24 15:47:59 -81.022626 15.9624 BFGS: 25 15:47:59 -81.571499 16.8623 BFGS: 26 15:48:00 -82.155513 17.7421 BFGS: 27 15:48:00 -82.788311 18.5599 BFGS: 28 15:48:00 -83.479516 19.3193 BFGS: 29 15:48:01 -84.238063 19.9073 BFGS: 30 15:48:01 -85.058332 20.2438 BFGS: 31 15:48:02 -85.849346 20.1630 BFGS: 32 15:48:02 -86.543606 20.4337 BFGS: 33 15:48:02 -87.028944 20.8036 BFGS: 34 15:48:02 -87.172306 20.9163 BFGS: 35 15:48:02 -87.266773 20.9912 BFGS: 36 15:48:02 -87.464206 21.1638 BFGS: 37 15:48:02 -87.733617 21.3939 BFGS: 38 15:48:03 -88.012738 21.6107 BFGS: 39 15:48:03 -88.305227 21.8122 BFGS: 40 15:48:03 -88.610483 22.0020 BFGS: 41 15:48:03 -88.925342 22.1623 BFGS: 42 15:48:03 -89.248844 22.3315 BFGS: 43 15:48:03 -89.578299 22.4394 BFGS: 44 15:48:03 -89.913103 22.5365 BFGS: 45 15:48:03 -90.291919 22.6144 BFGS: 46 15:48:04 -90.672597 22.7232 BFGS: 47 15:48:04 -91.053418 22.7919 BFGS: 48 15:48:04 -91.431619 22.8665 BFGS: 49 15:48:04 -91.803676 22.9304 BFGS: 50 15:48:05 -92.167258 22.9886 BFGS: 51 15:48:05 -92.518845 23.0575 BFGS: 52 15:48:05 -92.856395 23.1460 BFGS: 53 15:48:06 -93.180877 23.2589 BFGS: 54 15:48:06 -93.497650 23.3956 BFGS: 55 15:48:07 -93.814705 23.5518 BFGS: 56 15:48:07 -94.138459 23.7243 BFGS: 57 15:48:07 -94.472208 23.9125 BFGS: 58 15:48:07 -94.817556 24.1161 BFGS: 59 15:48:07 -95.176765 24.3394 BFGS: 60 15:48:07 -95.550371 24.5897 BFGS: 61 15:48:07 -95.941219 24.8583 BFGS: 62 15:48:07 -96.347507 25.1341 BFGS: 63 15:48:08 -96.769576 25.3976 BFGS: 64 15:48:08 -97.205984 25.6619 BFGS: 65 15:48:08 -97.658950 25.9802 BFGS: 66 15:48:08 -98.130578 26.2406 BFGS: 67 15:48:08 -98.617015 26.4767 BFGS: 68 15:48:08 -99.115827 26.7002 BFGS: 69 15:48:08 -99.627762 26.9019 BFGS: 70 15:48:08 -100.148505 27.0021 BFGS: 71 15:48:08 -100.674199 27.0478 BFGS: 72 15:48:09 -101.198773 26.9860 BFGS: 73 15:48:09 -101.719106 26.7871 BFGS: 74 15:48:10 -102.227027 26.4232 BFGS: 75 15:48:10 -102.713025 25.7961 BFGS: 76 15:48:10 -103.164844 24.8231 BFGS: 77 15:48:11 -103.569904 23.4731 BFGS: 78 15:48:11 -103.911752 21.6117 BFGS: 79 15:48:11 -104.160994 19.5467 BFGS: 80 15:48:12 -104.322878 19.7703 BFGS: 81 15:48:12 -104.448261 19.9948 BFGS: 82 15:48:12 -104.578519 20.2046 BFGS: 83 15:48:12 -104.727250 20.3883 BFGS: 84 15:48:12 -104.893595 20.5586 BFGS: 85 15:48:12 -105.075809 20.7162 BFGS: 86 15:48:13 -105.269013 20.8673 BFGS: 87 15:48:13 -105.470292 21.0119 BFGS: 88 15:48:13 -105.676368 21.1531 BFGS: 89 15:48:14 -105.882711 21.3028 BFGS: 90 15:48:14 -106.096409 21.4732 BFGS: 91 15:48:14 -106.330661 21.6904 BFGS: 92 15:48:15 -106.599771 21.9518 BFGS: 93 15:48:15 -106.911958 22.2440 BFGS: 94 15:48:16 -107.240191 22.5574 BFGS: 95 15:48:16 -107.569154 22.8761 BFGS: 96 15:48:17 -107.892846 23.1820 BFGS: 97 15:48:17 -108.208572 23.4839 BFGS: 98 15:48:17 -108.513794 23.7773 BFGS: 99 15:48:18 -108.807724 24.0558 BFGS: 100 15:48:18 -109.091029 25.1617 BFGS: 101 15:48:19 -109.366512 26.7432 BFGS: 102 15:48:19 -109.632214 28.1276 BFGS: 103 15:48:19 -109.890883 29.3506 BFGS: 104 15:48:20 -110.152119 30.4572 BFGS: 105 15:48:20 -110.421601 31.4645 BFGS: 106 15:48:20 -110.710133 32.4049 BFGS: 107 15:48:21 -111.028348 33.2577 BFGS: 108 15:48:21 -111.404537 34.1092 BFGS: 109 15:48:22 -111.876590 34.9366 BFGS: 110 15:48:22 -112.498341 35.6956 BFGS: 111 15:48:23 -113.339167 36.3716 BFGS: 112 15:48:23 -114.051612 36.6768 BFGS: 113 15:48:24 -114.700664 36.8000 BFGS: 114 15:48:24 -115.345162 36.8048 BFGS: 115 15:48:25 -115.995910 36.6803 BFGS: 116 15:48:25 -116.650102 36.4637 BFGS: 117 15:48:26 -117.306139 36.1471 BFGS: 118 15:48:26 -117.959255 35.7216 BFGS: 119 15:48:26 -118.604423 35.1857 BFGS: 120 15:48:26 -119.232674 34.5248 BFGS: 121 15:48:27 -119.833689 33.7199 BFGS: 122 15:48:27 -120.400638 32.7524 BFGS: 123 15:48:28 -120.951047 31.6240 BFGS: 124 15:48:28 -121.537187 30.3222 BFGS: 125 15:48:29 -122.243923 28.7047 BFGS: 126 15:48:29 -123.276629 26.4431 BFGS: 127 15:48:30 -124.761867 23.4830 BFGS: 128 15:48:31 -126.063624 21.2787 BFGS: 129 15:48:31 -127.325973 19.3969 BFGS: 130 15:48:32 -128.559428 18.7094 BFGS: 131 15:48:32 -129.746904 19.5375 BFGS: 132 15:48:32 -130.851701 19.9700 BFGS: 133 15:48:33 -131.847726 20.2345 BFGS: 134 15:48:33 -132.692335 20.0555 BFGS: 135 15:48:33 -133.375636 19.9983 BFGS: 136 15:48:33 -133.850667 18.8687 BFGS: 137 15:48:34 -134.110503 19.2640 BFGS: 138 15:48:34 -134.202250 16.3656 BFGS: 139 15:48:35 -134.259805 15.9403 BFGS: 140 15:48:35 -134.641243 17.2358 BFGS: 141 15:48:36 -134.989379 19.3974 BFGS: 142 15:48:36 -135.735102 21.6733 BFGS: 143 15:48:37 -136.921088 22.3983 BFGS: 144 15:48:37 -138.498836 20.7435 BFGS: 145 15:48:38 -139.915576 18.4309 BFGS: 146 15:48:38 -141.250144 15.9477 BFGS: 147 15:48:39 -142.552632 13.3794 BFGS: 148 15:48:39 -143.685241 10.4087 BFGS: 149 15:48:39 -144.652068 7.0148 BFGS: 150 15:48:39 -145.201120 3.1310 BFGS: 151 15:48:39 -145.375335 4.8359 BFGS: 152 15:48:39 -145.404331 2.4456 BFGS: 153 15:48:40 -145.433843 0.9121 BFGS: 154 15:48:40 -145.438576 0.8462 BFGS: 155 15:48:40 -145.440204 0.4232 BFGS: 156 15:48:40 -145.440338 0.4213 BFGS: 157 15:48:40 -145.440420 0.4146 BFGS: 158 15:48:40 -145.440467 0.4093 BFGS: 159 15:48:40 -145.440736 0.3750 BFGS: 160 15:48:40 -145.441191 0.3100 BFGS: 161 15:48:40 -145.442014 0.4103 BFGS: 162 15:48:41 -145.442754 0.3454 BFGS: 163 15:48:41 -145.443099 0.1345 BFGS: 164 15:48:41 -145.443145 0.0146 BFGS: 165 15:48:41 -145.443147 0.0012 BFGS: 166 15:48:41 -145.443147 0.0001 BFGS: 167 15:48:41 -145.443147 0.0000 BFGS: 168 15:48:41 -145.443147 0.0000 BFGS: 169 15:48:41 -145.443147 0.0000 BFGS: 170 15:48:41 -145.443147 0.0000 Minimization converged after 170 steps. Maximum force component: 1.6299793830514893e-09 eV/Angstrom Maximum stress component: 1.8664865750195697e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[2.50000000e-01 5.00000000e-01 1.24282667e-33] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 1.91453237e-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([[2.7256742463915717, -3.045524716698491e-35, 0.0], [-2.5638491932422305e-35, 3.999650775703075, 0.0], [0.0, 0.0, 3.999650775693897]]) forces = [[ 1.37188374e-09 -1.62997938e-09 0.00000000e+00] [-1.37188374e-09 1.62997938e-09 0.00000000e+00] [-1.37188374e-09 -1.62997938e-09 0.00000000e+00] [ 1.37188374e-09 1.62997938e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.39988073e-10 1.86648658e-10 1.35967740e-10 0.00000000e+00 0.00000000e+00 -1.67892173e-45] energy per atom = -24.240524454196557 =============================================== 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.