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 15:06:23 -43.432917 49.209873 BFGS: 1 15:06:24 -50.822807 45.268154 BFGS: 2 15:06:25 -54.841706 34.978792 BFGS: 3 15:06:26 -58.504057 30.099470 BFGS: 4 15:06:27 -61.655883 25.115207 BFGS: 5 15:06:28 -64.107423 21.208478 BFGS: 6 15:06:28 -66.061207 17.984945 BFGS: 7 15:06:29 -67.687721 15.162153 BFGS: 8 15:06:30 -69.137296 12.573599 BFGS: 9 15:06:30 -70.513086 10.038172 BFGS: 10 15:06:31 -71.858986 7.487259 BFGS: 11 15:06:32 -73.140418 4.965826 BFGS: 12 15:06:32 -74.277480 4.887163 BFGS: 13 15:06:33 -75.286957 4.692528 BFGS: 14 15:06:34 -76.179920 4.403912 BFGS: 15 15:06:34 -76.975039 6.127632 BFGS: 16 15:06:35 -77.698728 7.971663 BFGS: 17 15:06:36 -78.360483 9.644159 BFGS: 18 15:06:37 -78.975707 11.117231 BFGS: 19 15:06:37 -79.574346 12.441874 BFGS: 20 15:06:38 -80.173848 13.636276 BFGS: 21 15:06:38 -80.782896 14.768088 BFGS: 22 15:06:39 -81.426819 15.813604 BFGS: 23 15:06:40 -82.136704 16.806113 BFGS: 24 15:06:40 -82.942197 17.742140 BFGS: 25 15:06:41 -83.869398 18.636544 BFGS: 26 15:06:42 -84.937009 19.410128 BFGS: 27 15:06:42 -86.147188 19.987927 BFGS: 28 15:06:43 -87.477069 20.227276 BFGS: 29 15:06:43 -88.779292 20.536135 BFGS: 30 15:06:44 -89.959013 21.205528 BFGS: 31 15:06:45 -90.918506 21.621109 BFGS: 32 15:06:45 -91.563231 21.797240 BFGS: 33 15:06:46 -92.147382 21.894996 BFGS: 34 15:06:47 -92.749507 22.002427 BFGS: 35 15:06:47 -93.371607 22.124778 BFGS: 36 15:06:48 -94.007293 22.259762 BFGS: 37 15:06:49 -94.651719 22.427432 BFGS: 38 15:06:49 -95.296216 22.578473 BFGS: 39 15:06:50 -95.942277 22.754100 BFGS: 40 15:06:51 -96.588335 22.934815 BFGS: 41 15:06:52 -97.233123 23.110741 BFGS: 42 15:06:52 -97.877191 23.278344 BFGS: 43 15:06:53 -98.519188 23.444773 BFGS: 44 15:06:54 -99.157890 23.605635 BFGS: 45 15:06:54 -99.793357 23.754413 BFGS: 46 15:06:55 -100.432143 23.889879 BFGS: 47 15:06:56 -101.104888 23.998314 BFGS: 48 15:06:57 -101.907207 24.110045 BFGS: 49 15:06:57 -102.951601 24.179497 BFGS: 50 15:06:58 -104.357251 24.243844 BFGS: 51 15:06:59 -106.154938 24.312396 BFGS: 52 15:07:00 -108.224745 24.347380 BFGS: 53 15:07:01 -110.378428 24.344319 BFGS: 54 15:07:01 -112.479655 24.275424 BFGS: 55 15:07:02 -114.498728 24.111702 BFGS: 56 15:07:03 -116.447388 23.757087 BFGS: 57 15:07:03 -118.362397 23.285097 BFGS: 58 15:07:04 -120.234230 22.638116 BFGS: 59 15:07:05 -122.056418 21.882359 BFGS: 60 15:07:06 -123.777246 21.024146 BFGS: 61 15:07:07 -125.407518 20.145246 BFGS: 62 15:07:07 -126.957810 19.279760 BFGS: 63 15:07:08 -128.423072 18.347205 BFGS: 64 15:07:09 -129.802532 17.402078 BFGS: 65 15:07:10 -131.099566 16.408093 BFGS: 66 15:07:11 -132.309785 15.352564 BFGS: 67 15:07:11 -133.433509 14.257516 BFGS: 68 15:07:12 -134.469946 13.079412 BFGS: 69 15:07:13 -135.423898 11.918850 BFGS: 70 15:07:14 -136.296055 10.587828 BFGS: 71 15:07:14 -137.091145 9.337986 BFGS: 72 15:07:15 -137.818805 8.811669 BFGS: 73 15:07:16 -138.481797 10.188345 BFGS: 74 15:07:17 -139.090401 11.308029 BFGS: 75 15:07:18 -139.650372 12.120671 BFGS: 76 15:07:19 -140.166927 12.577465 BFGS: 77 15:07:20 -140.619604 12.642591 BFGS: 78 15:07:20 -140.985569 12.389479 BFGS: 79 15:07:21 -141.297631 11.914318 BFGS: 80 15:07:22 -141.576329 11.308335 BFGS: 81 15:07:23 -141.832668 10.611794 BFGS: 82 15:07:24 -142.073537 9.881536 BFGS: 83 15:07:25 -142.303547 9.127047 BFGS: 84 15:07:26 -142.524687 8.413298 BFGS: 85 15:07:27 -142.738886 7.687421 BFGS: 86 15:07:27 -142.945333 7.012578 BFGS: 87 15:07:28 -143.145957 6.452326 BFGS: 88 15:07:28 -143.339294 6.327714 BFGS: 89 15:07:29 -143.526356 6.209811 BFGS: 90 15:07:30 -143.705881 5.979253 BFGS: 91 15:07:31 -143.877910 5.721139 BFGS: 92 15:07:32 -144.041794 5.400650 BFGS: 93 15:07:33 -144.197357 5.034424 BFGS: 94 15:07:34 -144.343952 4.628144 BFGS: 95 15:07:35 -144.481255 4.174997 BFGS: 96 15:07:35 -144.608824 3.692025 BFGS: 97 15:07:36 -144.726705 3.316222 BFGS: 98 15:07:37 -144.834750 3.254368 BFGS: 99 15:07:38 -144.932997 3.190315 BFGS: 100 15:07:39 -145.021564 3.110420 BFGS: 101 15:07:39 -145.101570 3.031900 BFGS: 102 15:07:40 -145.172361 2.890882 BFGS: 103 15:07:41 -145.235008 2.692556 BFGS: 104 15:07:42 -145.288443 2.453953 BFGS: 105 15:07:43 -145.333459 2.145232 BFGS: 106 15:07:43 -145.369998 1.745855 BFGS: 107 15:07:44 -145.397650 1.225971 BFGS: 108 15:07:45 -145.415717 1.032419 BFGS: 109 15:07:46 -145.422464 1.032348 BFGS: 110 15:07:47 -145.431463 0.882943 BFGS: 111 15:07:48 -145.434778 0.690766 BFGS: 112 15:07:49 -145.437702 0.416377 BFGS: 113 15:07:50 -145.440155 0.205136 BFGS: 114 15:07:51 -145.442296 0.087340 BFGS: 115 15:07:52 -145.442913 0.117187 BFGS: 116 15:07:53 -145.443041 0.105092 BFGS: 117 15:07:54 -145.443105 0.076173 BFGS: 118 15:07:55 -145.443138 0.023650 BFGS: 119 15:07:56 -145.443146 0.006038 BFGS: 120 15:07:57 -145.443147 0.001791 BFGS: 121 15:07:58 -145.443147 0.000876 BFGS: 122 15:07:59 -145.443147 0.000271 BFGS: 123 15:07:59 -145.443147 0.000050 BFGS: 124 15:08:00 -145.443147 0.000005 BFGS: 125 15:08:01 -145.443147 0.000000 BFGS: 126 15:08:02 -145.443147 0.000000 BFGS: 127 15:08:03 -145.443147 0.000000 BFGS: 128 15:08:04 -145.443147 0.000000 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.