element(s): ['Hg', 'S'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.3459', '2.2169171', '0.73325197', '0.47593163'] Parameter values for parameter set 1: ['3.9673', '2.4698409', '0.36852484', '0.24292645'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0.73325197 0. 0.33333333] [0.47593163 0. 0.83333333]] spacegroup = 152 cell = [[4.3459, 0, 0], [-2.17295, 3.7636598023068, 0], [0, 0, 9.6345]] ========================================= Step Time Energy fmax BFGS: 0 10:37:43 -6.944760 1.743738 BFGS: 1 10:37:43 -7.060208 1.748209 BFGS: 2 10:37:43 -7.299132 1.769811 BFGS: 3 10:37:43 -7.547817 1.783007 BFGS: 4 10:37:43 -7.807435 1.798061 BFGS: 5 10:37:43 -8.081212 1.820573 BFGS: 6 10:37:43 -8.372638 1.854835 BFGS: 7 10:37:43 -8.685245 1.904263 BFGS: 8 10:37:43 -9.021788 1.970696 BFGS: 9 10:37:43 -9.384416 2.056228 BFGS: 10 10:37:43 -9.774043 2.157866 BFGS: 11 10:37:43 -10.191205 2.273940 BFGS: 12 10:37:43 -10.636010 2.406051 BFGS: 13 10:37:43 -11.108496 2.554559 BFGS: 14 10:37:43 -11.611875 2.709567 BFGS: 15 10:37:43 -12.142842 2.874387 BFGS: 16 10:37:43 -12.703414 3.065100 BFGS: 17 10:37:43 -13.290842 3.246039 BFGS: 18 10:37:43 -13.904975 3.429718 BFGS: 19 10:37:43 -14.547833 3.615728 BFGS: 20 10:37:43 -15.215482 3.819326 BFGS: 21 10:37:43 -15.901414 4.002592 BFGS: 22 10:37:43 -16.605384 4.188502 BFGS: 23 10:37:43 -17.319837 4.354389 BFGS: 24 10:37:43 -18.042077 4.521730 BFGS: 25 10:37:43 -18.760184 4.653377 BFGS: 26 10:37:43 -19.466273 4.755059 BFGS: 27 10:37:43 -20.139496 4.824014 BFGS: 28 10:37:43 -20.784879 4.897238 BFGS: 29 10:37:43 -21.400138 4.913595 BFGS: 30 10:37:43 -21.984798 4.907182 BFGS: 31 10:37:43 -22.537954 4.884286 BFGS: 32 10:37:44 -23.060176 4.843478 BFGS: 33 10:37:44 -23.551473 4.806601 BFGS: 34 10:37:44 -24.012230 4.763154 BFGS: 35 10:37:44 -24.442295 4.724390 BFGS: 36 10:37:44 -24.843630 4.698893 BFGS: 37 10:37:44 -25.220273 4.783727 BFGS: 38 10:37:44 -25.574390 4.798704 BFGS: 39 10:37:44 -25.912010 4.838945 BFGS: 40 10:37:44 -26.235847 4.909597 BFGS: 41 10:37:44 -26.549955 4.989713 BFGS: 42 10:37:44 -26.857799 5.086611 BFGS: 43 10:37:44 -27.161862 5.196999 BFGS: 44 10:37:44 -27.463886 5.317827 BFGS: 45 10:37:45 -27.764934 5.452254 BFGS: 46 10:37:45 -28.065184 5.588538 BFGS: 47 10:37:45 -28.364548 5.724378 BFGS: 48 10:37:45 -28.663200 6.411379 BFGS: 49 10:37:45 -28.960089 7.204743 BFGS: 50 10:37:45 -29.255264 8.039919 BFGS: 51 10:37:45 -29.547850 8.921950 BFGS: 52 10:37:45 -29.837259 9.851467 BFGS: 53 10:37:45 -30.123310 10.828579 BFGS: 54 10:37:45 -30.405244 11.865660 BFGS: 55 10:37:45 -30.682523 12.945892 BFGS: 56 10:37:45 -30.952649 14.078161 BFGS: 57 10:37:45 -31.214727 15.255589 BFGS: 58 10:37:46 -31.465937 16.464154 BFGS: 59 10:37:46 -31.704846 17.682850 BFGS: 60 10:37:46 -31.928039 18.954942 BFGS: 61 10:37:46 -32.137095 20.205277 BFGS: 62 10:37:46 -32.329630 21.450469 BFGS: 63 10:37:46 -32.529203 22.414070 BFGS: 64 10:37:46 -32.754369 23.261998 BFGS: 65 10:37:46 -33.162429 22.994797 BFGS: 66 10:37:46 -34.089242 20.926138 BFGS: 67 10:37:46 -35.241851 17.580819 BFGS: 68 10:37:46 -36.535838 13.966940 BFGS: 69 10:37:47 -37.837659 10.255496 BFGS: 70 10:37:47 -39.032280 6.492190 BFGS: 71 10:37:47 -40.047415 3.005302 BFGS: 72 10:37:47 -40.643480 1.916444 BFGS: 73 10:37:47 -40.918176 1.262667 BFGS: 74 10:37:47 -41.017916 0.682317 BFGS: 75 10:37:47 -41.034068 0.552440 BFGS: 76 10:37:47 -41.044416 0.097575 BFGS: 77 10:37:47 -41.044729 0.032109 BFGS: 78 10:37:47 -41.044765 0.016029 BFGS: 79 10:37:47 -41.044773 0.000767 BFGS: 80 10:37:47 -41.044773 0.000062 BFGS: 81 10:37:47 -41.044773 0.000003 BFGS: 82 10:37:47 -41.044773 0.000000 BFGS: 83 10:37:47 -41.044773 0.000000 Minimization converged after 83 steps. Maximum force component: 2.5149853871986663e-10 eV/Angstrom Maximum stress component: 1.750234971614302e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'] basis = [[6.66666667e-01 6.12084616e-33 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 0.00000000e+00 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[3.502084793965892, 1.5557335540589118e-17, -2.57137977766376e-35], [-1.751042396982946, 3.032894397781651, -5.253283446828417e-35], [-7.75836545487793e-35, -2.2485772744639315e-34, 4.289160390595359]]) forces = [[ 1.29622734e-10 5.75823967e-28 -9.51745304e-46] [-6.48113668e-11 1.12256580e-10 -1.12785032e-30] [-6.48113668e-11 -1.12256580e-10 -2.25570063e-30] [ 2.51498539e-10 1.11882872e-27 -1.84660936e-45] [-1.25749269e-10 2.17804124e-10 -3.77259029e-45] [-1.25749269e-10 -2.17804124e-10 5.61919966e-45]] stress = [-1.75023497e-11 -1.75023497e-11 1.21380190e-11 -1.56431160e-45 -5.42163391e-46 2.51542845e-27] energy per atom = -6.840795489590555 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0.36852484 0. 0.33333333] [0.24292645 0. 0.83333333]] spacegroup = 152 cell = [[3.9673, 0, 0], [-1.98365, 3.435782584434, 0], [0, 0, 9.7986]] ========================================= Step Time Energy fmax BFGS: 0 10:37:49 -8.982111 2.773977 BFGS: 1 10:37:49 -9.297471 2.869727 BFGS: 2 10:37:49 -9.709245 2.989213 BFGS: 3 10:37:49 -10.136840 3.107680 BFGS: 4 10:37:49 -10.580441 3.226687 BFGS: 5 10:37:49 -11.040046 3.345506 BFGS: 6 10:37:49 -11.516487 3.484122 BFGS: 7 10:37:49 -12.008238 3.601414 BFGS: 8 10:37:49 -12.516820 3.714599 BFGS: 9 10:37:49 -13.043916 3.823279 BFGS: 10 10:37:49 -13.586823 3.927417 BFGS: 11 10:37:49 -14.145450 4.024126 BFGS: 12 10:37:49 -14.718817 4.108290 BFGS: 13 10:37:49 -15.306144 4.181427 BFGS: 14 10:37:49 -15.907002 4.248438 BFGS: 15 10:37:49 -16.519127 4.307262 BFGS: 16 10:37:49 -17.143206 4.319412 BFGS: 17 10:37:49 -17.775563 4.301514 BFGS: 18 10:37:49 -18.418818 4.251659 BFGS: 19 10:37:49 -19.065844 4.162726 BFGS: 20 10:37:49 -19.712017 4.021205 BFGS: 21 10:37:50 -20.346942 3.867558 BFGS: 22 10:37:50 -20.965380 3.648023 BFGS: 23 10:37:50 -21.559776 3.363283 BFGS: 24 10:37:51 -22.125178 2.981042 BFGS: 25 10:37:51 -22.653829 2.516012 BFGS: 26 10:37:51 -23.135516 1.910533 BFGS: 27 10:37:52 -23.560207 1.795549 BFGS: 28 10:37:52 -23.914252 1.742351 BFGS: 29 10:37:52 -24.179232 1.629465 BFGS: 30 10:37:53 -24.337325 1.932591 BFGS: 31 10:37:53 -24.468075 1.584500 BFGS: 32 10:37:53 -24.632344 0.255221 BFGS: 33 10:37:53 -24.637072 0.052990 BFGS: 34 10:37:53 -24.637266 0.009810 BFGS: 35 10:37:53 -24.637273 0.006615 BFGS: 36 10:37:53 -24.637273 0.004428 BFGS: 37 10:37:53 -24.637274 0.004157 BFGS: 38 10:37:53 -24.637309 0.023602 BFGS: 39 10:37:53 -24.637462 0.045797 BFGS: 40 10:37:54 -24.638239 0.080346 BFGS: 41 10:37:54 -24.641371 0.174877 BFGS: 42 10:37:54 -24.653935 0.387005 BFGS: 43 10:37:54 -24.695412 0.745986 BFGS: 44 10:37:54 -24.761345 1.112023 BFGS: 45 10:37:54 -24.850721 1.474675 BFGS: 46 10:37:54 -24.963085 1.848669 BFGS: 47 10:37:54 -25.098322 2.212896 BFGS: 48 10:37:54 -25.255911 2.583052 BFGS: 49 10:37:54 -25.435523 2.956473 BFGS: 50 10:37:54 -25.638575 3.428769 BFGS: 51 10:37:54 -25.864627 3.806305 BFGS: 52 10:37:54 -26.113983 4.202070 BFGS: 53 10:37:54 -26.385656 4.607222 BFGS: 54 10:37:54 -26.680480 5.034032 BFGS: 55 10:37:54 -26.997993 5.460637 BFGS: 56 10:37:54 -27.338888 5.899823 BFGS: 57 10:37:54 -27.703381 6.351083 BFGS: 58 10:37:54 -28.091908 6.814795 BFGS: 59 10:37:54 -28.504909 7.291019 BFGS: 60 10:37:54 -28.942872 7.780561 BFGS: 61 10:37:54 -29.406369 8.289749 BFGS: 62 10:37:54 -29.895705 8.816361 BFGS: 63 10:37:54 -30.411755 9.335604 BFGS: 64 10:37:54 -30.954773 9.867109 BFGS: 65 10:37:54 -31.524924 10.397412 BFGS: 66 10:37:54 -32.122560 10.926765 BFGS: 67 10:37:54 -32.748867 11.513810 BFGS: 68 10:37:54 -33.400979 12.014321 BFGS: 69 10:37:54 -34.077772 12.479876 BFGS: 70 10:37:54 -34.777843 12.917458 BFGS: 71 10:37:54 -35.497182 13.247057 BFGS: 72 10:37:54 -36.231532 13.459771 BFGS: 73 10:37:54 -36.974152 13.506469 BFGS: 74 10:37:54 -37.716965 13.324655 BFGS: 75 10:37:54 -38.450749 12.890148 BFGS: 76 10:37:54 -39.152709 11.958930 BFGS: 77 10:37:54 -39.809188 10.517794 BFGS: 78 10:37:54 -40.366372 8.182983 BFGS: 79 10:37:54 -40.811418 4.826844 BFGS: 80 10:37:55 -41.014834 0.994247 BFGS: 81 10:37:55 -41.030978 0.468111 BFGS: 82 10:37:55 -41.042885 0.337903 BFGS: 83 10:37:55 -41.044622 0.068322 BFGS: 84 10:37:55 -41.044768 0.012294 BFGS: 85 10:37:55 -41.044772 0.005695 BFGS: 86 10:37:55 -41.044773 0.000797 BFGS: 87 10:37:55 -41.044773 0.000088 BFGS: 88 10:37:55 -41.044773 0.000000 BFGS: 89 10:37:55 -41.044773 0.000000 Minimization converged after 89 steps. Maximum force component: 7.264280501957042e-09 eV/Angstrom Maximum stress component: 4.779138172498814e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'] basis = [[3.33333333e-01 0.00000000e+00 3.33333330e-01] [1.00000000e+00 3.33333333e-01 6.66666663e-01] [6.66666667e-01 6.66666667e-01 9.99999997e-01] [3.33333333e-01 2.56732154e-32 8.33333330e-01] [0.00000000e+00 3.33333333e-01 1.66666663e-01] [6.66666667e-01 6.66666667e-01 4.99999997e-01]] cellpar = Cell([[3.50208479396822, 1.5248526118880574e-17, -1.5306660557496232e-33], [-1.75104239698411, 3.032894397783671, -3.0613888643272327e-33], [-4.8306736376605406e-33, -1.3934593191271122e-32, 4.289160390698898]]) forces = [[-7.26428050e-09 -3.16327985e-26 3.17501952e-42] [ 3.63214025e-09 -6.29105145e-09 1.40981290e-30] [ 3.63214025e-09 6.29105145e-09 2.25570063e-30] [-4.66116021e-09 -2.02984791e-26 -4.51140126e-30] [ 2.33058011e-09 -4.03668316e-09 5.07532642e-30] [ 2.33058011e-09 4.03668316e-09 -6.11187477e-42]] stress = [ 3.17337067e-11 3.17337067e-11 4.77913817e-10 -1.44782853e-42 -5.01519059e-43 -7.44444112e-28] energy per atom = -6.840795489590561 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.