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 16:44:07 -43.432917 49.2099 BFGS: 1 16:44:07 -50.822807 45.2682 BFGS: 2 16:44:07 -54.841706 34.9788 BFGS: 3 16:44:07 -58.504057 30.0995 BFGS: 4 16:44:07 -61.655883 25.1152 BFGS: 5 16:44:07 -64.107423 21.2085 BFGS: 6 16:44:07 -66.061207 17.9849 BFGS: 7 16:44:08 -67.687721 15.1622 BFGS: 8 16:44:08 -69.137296 12.5736 BFGS: 9 16:44:10 -70.513086 10.0382 BFGS: 10 16:44:10 -71.858986 7.4873 BFGS: 11 16:44:10 -73.140418 4.9658 BFGS: 12 16:44:10 -74.277480 4.8872 BFGS: 13 16:44:10 -75.286957 4.6925 BFGS: 14 16:44:10 -76.179920 4.4039 BFGS: 15 16:44:10 -76.975039 6.1276 BFGS: 16 16:44:11 -77.698728 7.9717 BFGS: 17 16:44:11 -78.360483 9.6442 BFGS: 18 16:44:12 -78.975707 11.1172 BFGS: 19 16:44:12 -79.574346 12.4419 BFGS: 20 16:44:13 -80.173848 13.6363 BFGS: 21 16:44:13 -80.782896 14.7681 BFGS: 22 16:44:14 -81.426819 15.8136 BFGS: 23 16:44:14 -82.136704 16.8061 BFGS: 24 16:44:15 -82.942197 17.7421 BFGS: 25 16:44:16 -83.869398 18.6365 BFGS: 26 16:44:16 -84.937009 19.4101 BFGS: 27 16:44:17 -86.147188 19.9879 BFGS: 28 16:44:17 -87.477069 20.2273 BFGS: 29 16:44:17 -88.779292 20.5361 BFGS: 30 16:44:18 -89.959013 21.2055 BFGS: 31 16:44:18 -90.918506 21.6211 BFGS: 32 16:44:19 -91.563231 21.7972 BFGS: 33 16:44:20 -92.147382 21.8950 BFGS: 34 16:44:21 -92.749507 22.0024 BFGS: 35 16:44:21 -93.371607 22.1248 BFGS: 36 16:44:22 -94.007293 22.2598 BFGS: 37 16:44:23 -94.651719 22.4274 BFGS: 38 16:44:24 -95.296216 22.5785 BFGS: 39 16:44:25 -95.942277 22.7541 BFGS: 40 16:44:26 -96.588335 22.9348 BFGS: 41 16:44:26 -97.233123 23.1107 BFGS: 42 16:44:27 -97.877191 23.2783 BFGS: 43 16:44:28 -98.519188 23.4448 BFGS: 44 16:44:28 -99.157890 23.6056 BFGS: 45 16:44:29 -99.793357 23.7544 BFGS: 46 16:44:30 -100.432143 23.8899 BFGS: 47 16:44:31 -101.104888 23.9983 BFGS: 48 16:44:31 -101.907207 24.1100 BFGS: 49 16:44:32 -102.951601 24.1795 BFGS: 50 16:44:33 -104.357251 24.2438 BFGS: 51 16:44:34 -106.154938 24.3124 BFGS: 52 16:44:34 -108.224745 24.3474 BFGS: 53 16:44:35 -110.378428 24.3443 BFGS: 54 16:44:36 -112.479655 24.2754 BFGS: 55 16:44:36 -114.498728 24.1117 BFGS: 56 16:44:37 -116.447388 23.7571 BFGS: 57 16:44:38 -118.362397 23.2851 BFGS: 58 16:44:39 -120.234230 22.6381 BFGS: 59 16:44:39 -122.056418 21.8824 BFGS: 60 16:44:40 -123.777246 21.0241 BFGS: 61 16:44:41 -125.407518 20.1452 BFGS: 62 16:44:43 -126.957810 19.2798 BFGS: 63 16:44:43 -128.423072 18.3472 BFGS: 64 16:44:43 -129.802532 17.4021 BFGS: 65 16:44:44 -131.099566 16.4081 BFGS: 66 16:44:45 -132.309785 15.3526 BFGS: 67 16:44:45 -133.433509 14.2575 BFGS: 68 16:44:46 -134.469946 13.0794 BFGS: 69 16:44:47 -135.423898 11.9189 BFGS: 70 16:44:48 -136.296055 10.5878 BFGS: 71 16:44:48 -137.091145 9.3380 BFGS: 72 16:44:49 -137.818805 8.8117 BFGS: 73 16:44:50 -138.481797 10.1883 BFGS: 74 16:44:50 -139.090401 11.3080 BFGS: 75 16:44:51 -139.650372 12.1207 BFGS: 76 16:44:52 -140.166927 12.5775 BFGS: 77 16:44:53 -140.619604 12.6426 BFGS: 78 16:44:54 -140.985569 12.3895 BFGS: 79 16:44:55 -141.297631 11.9143 BFGS: 80 16:44:56 -141.576329 11.3083 BFGS: 81 16:44:56 -141.832668 10.6118 BFGS: 82 16:44:57 -142.073537 9.8815 BFGS: 83 16:44:58 -142.303547 9.1270 BFGS: 84 16:44:59 -142.524687 8.4133 BFGS: 85 16:44:59 -142.738886 7.6874 BFGS: 86 16:45:00 -142.945333 7.0126 BFGS: 87 16:45:01 -143.145957 6.4523 BFGS: 88 16:45:02 -143.339294 6.3277 BFGS: 89 16:45:03 -143.526356 6.2098 BFGS: 90 16:45:04 -143.705881 5.9793 BFGS: 91 16:45:05 -143.877910 5.7211 BFGS: 92 16:45:06 -144.041794 5.4007 BFGS: 93 16:45:07 -144.197357 5.0344 BFGS: 94 16:45:08 -144.343952 4.6281 BFGS: 95 16:45:09 -144.481255 4.1750 BFGS: 96 16:45:10 -144.608824 3.6920 BFGS: 97 16:45:12 -144.726705 3.3162 BFGS: 98 16:45:13 -144.834750 3.2544 BFGS: 99 16:45:14 -144.932997 3.1903 BFGS: 100 16:45:15 -145.021564 3.1104 BFGS: 101 16:45:16 -145.101570 3.0319 BFGS: 102 16:45:17 -145.172361 2.8909 BFGS: 103 16:45:17 -145.235008 2.6926 BFGS: 104 16:45:19 -145.288443 2.4540 BFGS: 105 16:45:20 -145.333459 2.1452 BFGS: 106 16:45:21 -145.369998 1.7459 BFGS: 107 16:45:22 -145.397650 1.2260 BFGS: 108 16:45:23 -145.415717 1.0324 BFGS: 109 16:45:24 -145.422464 1.0323 BFGS: 110 16:45:25 -145.431463 0.8829 BFGS: 111 16:45:26 -145.434778 0.6908 BFGS: 112 16:45:28 -145.437702 0.4164 BFGS: 113 16:45:28 -145.440155 0.2051 BFGS: 114 16:45:30 -145.442296 0.0873 BFGS: 115 16:45:31 -145.442913 0.1172 BFGS: 116 16:45:32 -145.443041 0.1051 BFGS: 117 16:45:33 -145.443105 0.0762 BFGS: 118 16:45:34 -145.443138 0.0236 BFGS: 119 16:45:35 -145.443146 0.0060 BFGS: 120 16:45:36 -145.443147 0.0018 BFGS: 121 16:45:38 -145.443147 0.0009 BFGS: 122 16:45:39 -145.443147 0.0003 BFGS: 123 16:45:40 -145.443147 0.0000 BFGS: 124 16:45:41 -145.443147 0.0000 BFGS: 125 16:45:43 -145.443147 0.0000 BFGS: 126 16:45:44 -145.443147 0.0000 BFGS: 127 16:45:46 -145.443147 0.0000 BFGS: 128 16:45:47 -145.443147 0.0000 Minimization converged after 128 steps. Maximum force component: 5.142041565762631e-09 eV/Angstrom Maximum stress component: 4.5081043041422503e-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 6.23079366e-12] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 1.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.9213339369703553, -1.1897014981923232e-17, 0.7876207730047704], [2.3481881514690325e-17, 2.7256742463696115, -7.788738156047937e-17], [-4.708954709964962, -4.109593795101077e-17, 3.133713164009779]]) forces = [[-1.33729681e-09 1.86641000e-10 5.14204157e-09] [ 1.33729681e-09 1.86641000e-10 -5.14204157e-09] [ 1.33729681e-09 -1.86641000e-10 -5.14204157e-09] [-1.33729681e-09 -1.86641000e-10 5.14204157e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.67156248e-10 -4.50810430e-10 2.29791986e-10 3.79991828e-28 -1.16682807e-10 2.02039824e-27] energy per atom = -24.240524454196578 =============================================== 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.