element(s): ['O', 'V'] AFLOW prototype label: A2B_mP6_14_e_a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0267', '1.4889814', '1.7966762', '124.0803', '0.30528612', '0.29700438', '0.30325102'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.69878408 0.29700438 0.0020351 ] [0. 0. 0. ]] spacegroup = 14 cell = [[4.5041, 0, 0], [0, 4.5067, 0], [-4.4902882862731, 0, 3.0266514692245]] ========================================= Step Time Energy fmax BFGS: 0 16:01:05 -43.432917 49.209873 BFGS: 1 16:01:05 -50.822807 45.268154 BFGS: 2 16:01:06 -54.841706 34.978792 BFGS: 3 16:01:06 -58.504057 30.099470 BFGS: 4 16:01:06 -61.655883 25.115207 BFGS: 5 16:01:07 -64.107423 21.208478 BFGS: 6 16:01:07 -66.061207 17.984945 BFGS: 7 16:01:08 -67.687721 15.162153 BFGS: 8 16:01:08 -69.137296 12.573599 BFGS: 9 16:01:09 -70.513086 10.038172 BFGS: 10 16:01:09 -71.858986 7.487259 BFGS: 11 16:01:10 -73.140418 4.965826 BFGS: 12 16:01:10 -74.277480 4.887163 BFGS: 13 16:01:11 -75.286957 4.692528 BFGS: 14 16:01:11 -76.179920 4.403912 BFGS: 15 16:01:12 -76.975039 6.127632 BFGS: 16 16:01:13 -77.698728 7.971663 BFGS: 17 16:01:14 -78.360483 9.644159 BFGS: 18 16:01:15 -78.975707 11.117231 BFGS: 19 16:01:15 -79.574346 12.441874 BFGS: 20 16:01:16 -80.173848 13.636276 BFGS: 21 16:01:17 -80.782896 14.768088 BFGS: 22 16:01:17 -81.426819 15.813604 BFGS: 23 16:01:18 -82.136704 16.806113 BFGS: 24 16:01:19 -82.942197 17.742140 BFGS: 25 16:01:19 -83.869398 18.636544 BFGS: 26 16:01:20 -84.937009 19.410128 BFGS: 27 16:01:20 -86.147188 19.987927 BFGS: 28 16:01:21 -87.477069 20.227276 BFGS: 29 16:01:21 -88.779292 20.536135 BFGS: 30 16:01:22 -89.959013 21.205528 BFGS: 31 16:01:23 -90.918506 21.621109 BFGS: 32 16:01:23 -91.563231 21.797240 BFGS: 33 16:01:24 -92.147382 21.894996 BFGS: 34 16:01:25 -92.749507 22.002427 BFGS: 35 16:01:26 -93.371607 22.124778 BFGS: 36 16:01:26 -94.007293 22.259762 BFGS: 37 16:01:27 -94.651719 22.427432 BFGS: 38 16:01:28 -95.296216 22.578473 BFGS: 39 16:01:28 -95.942277 22.754100 BFGS: 40 16:01:29 -96.588335 22.934815 BFGS: 41 16:01:29 -97.233123 23.110741 BFGS: 42 16:01:30 -97.877191 23.278344 BFGS: 43 16:01:31 -98.519188 23.444773 BFGS: 44 16:01:32 -99.157890 23.605635 BFGS: 45 16:01:33 -99.793357 23.754413 BFGS: 46 16:01:33 -100.432143 23.889879 BFGS: 47 16:01:34 -101.104888 23.998314 BFGS: 48 16:01:34 -101.907207 24.110045 BFGS: 49 16:01:35 -102.951601 24.179497 BFGS: 50 16:01:36 -104.357251 24.243844 BFGS: 51 16:01:37 -106.154938 24.312396 BFGS: 52 16:01:39 -108.224745 24.347380 BFGS: 53 16:01:40 -110.378428 24.344319 BFGS: 54 16:01:40 -112.479655 24.275424 BFGS: 55 16:01:41 -114.498728 24.111702 BFGS: 56 16:01:41 -116.447388 23.757087 BFGS: 57 16:01:42 -118.362397 23.285097 BFGS: 58 16:01:42 -120.234230 22.638116 BFGS: 59 16:01:43 -122.056418 21.882359 BFGS: 60 16:01:43 -123.777246 21.024146 BFGS: 61 16:01:44 -125.407518 20.145246 BFGS: 62 16:01:44 -126.957810 19.279760 BFGS: 63 16:01:45 -128.423072 18.347205 BFGS: 64 16:01:46 -129.802532 17.402078 BFGS: 65 16:01:46 -131.099566 16.408093 BFGS: 66 16:01:47 -132.309785 15.352564 BFGS: 67 16:01:47 -133.433509 14.257516 BFGS: 68 16:01:48 -134.469946 13.079412 BFGS: 69 16:01:48 -135.423898 11.918850 BFGS: 70 16:01:49 -136.296055 10.587828 BFGS: 71 16:01:49 -137.091145 9.337986 BFGS: 72 16:01:50 -137.818805 8.811669 BFGS: 73 16:01:51 -138.481797 10.188345 BFGS: 74 16:01:51 -139.090401 11.308029 BFGS: 75 16:01:53 -139.650372 12.120671 BFGS: 76 16:01:54 -140.166927 12.577465 BFGS: 77 16:01:54 -140.619604 12.642591 BFGS: 78 16:01:55 -140.985569 12.389479 BFGS: 79 16:01:55 -141.297631 11.914318 BFGS: 80 16:01:56 -141.576329 11.308335 BFGS: 81 16:01:57 -141.832668 10.611794 BFGS: 82 16:01:58 -142.073537 9.881536 BFGS: 83 16:01:59 -142.303547 9.127047 BFGS: 84 16:02:00 -142.524687 8.413298 BFGS: 85 16:02:01 -142.738886 7.687421 BFGS: 86 16:02:02 -142.945333 7.012578 BFGS: 87 16:02:03 -143.145957 6.452326 BFGS: 88 16:02:04 -143.339294 6.327714 BFGS: 89 16:02:04 -143.526356 6.209811 BFGS: 90 16:02:05 -143.705881 5.979253 BFGS: 91 16:02:05 -143.877910 5.721139 BFGS: 92 16:02:06 -144.041794 5.400650 BFGS: 93 16:02:06 -144.197357 5.034424 BFGS: 94 16:02:07 -144.343952 4.628144 BFGS: 95 16:02:08 -144.481255 4.174997 BFGS: 96 16:02:08 -144.608824 3.692025 BFGS: 97 16:02:09 -144.726705 3.316222 BFGS: 98 16:02:09 -144.834750 3.254368 BFGS: 99 16:02:10 -144.932997 3.190315 BFGS: 100 16:02:11 -145.021564 3.110420 BFGS: 101 16:02:11 -145.101570 3.031900 BFGS: 102 16:02:11 -145.172361 2.890882 BFGS: 103 16:02:12 -145.235008 2.692556 BFGS: 104 16:02:13 -145.288443 2.453953 BFGS: 105 16:02:14 -145.333459 2.145232 BFGS: 106 16:02:15 -145.369998 1.745855 BFGS: 107 16:02:16 -145.397650 1.225971 BFGS: 108 16:02:17 -145.415717 1.032419 BFGS: 109 16:02:18 -145.422464 1.032348 BFGS: 110 16:02:19 -145.431463 0.882943 BFGS: 111 16:02:20 -145.434778 0.690766 BFGS: 112 16:02:20 -145.437702 0.416377 BFGS: 113 16:02:21 -145.440155 0.205136 BFGS: 114 16:02:21 -145.442296 0.087340 BFGS: 115 16:02:22 -145.442913 0.117187 BFGS: 116 16:02:22 -145.443041 0.105092 BFGS: 117 16:02:22 -145.443105 0.076173 BFGS: 118 16:02:23 -145.443138 0.023650 BFGS: 119 16:02:23 -145.443146 0.006038 BFGS: 120 16:02:24 -145.443147 0.001791 BFGS: 121 16:02:24 -145.443147 0.000876 BFGS: 122 16:02:25 -145.443147 0.000271 BFGS: 123 16:02:25 -145.443147 0.000050 BFGS: 124 16:02:26 -145.443147 0.000005 BFGS: 125 16:02:26 -145.443147 0.000000 BFGS: 126 16:02:27 -145.443147 0.000000 BFGS: 127 16:02:27 -145.443147 0.000000 BFGS: 128 16:02:28 -145.443147 0.000000 Minimization converged after 128 steps. Maximum force component: 5.1419756332601205e-09 eV/Angstrom Maximum stress component: 4.5081228221611927e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[5.00000000e-01 2.50000000e-01 1.00000000e+00] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 6.23190388e-12] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [1.00000000e+00 1.25515323e-48 1.00000000e+00] [7.95361647e-16 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.9213339369927143, 1.1420554232207344e-17, 0.7876207728934473], [-2.0508299791167894e-17, 2.7256742463696115, 6.428661686882513e-17], [-4.708954709875999, 2.685632443016469e-17, 3.1337131641434626]]) forces = [[-1.33726915e-09 1.86740038e-10 5.14197563e-09] [ 1.33726915e-09 1.86740038e-10 -5.14197563e-09] [ 1.33726915e-09 -1.86740038e-10 -5.14197563e-09] [-1.33726915e-09 -1.86740038e-10 5.14197563e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.67166286e-10 -4.50812282e-10 2.29816022e-10 9.97684888e-26 -1.16690370e-10 -1.76461461e-27] energy per atom = -24.240524454196574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP6_14_e_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.