element(s): ['S'] AFLOW prototype label: A_hP9_154_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7424', '0.50395772', '0.90352165', '0.68512983', '0.43745927', '0.77166469'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S'] representative atom coordinates = [[0.09647835 0. 0.66666667] [0.24767056 0.68512983 0.10499802]] spacegroup = 154 cell = [[8.7424, 0, 0], [-4.3712, 7.5711404900451, 0], [0, 0, 4.4058]] ========================================= Step Time Energy fmax BFGS: 0 16:36:04 -50.828438 2.968917 BFGS: 1 16:36:04 -51.152763 5.184146 BFGS: 2 16:36:04 -51.545907 4.755580 BFGS: 3 16:36:04 -51.896893 4.552375 BFGS: 4 16:36:04 -52.243366 4.404853 BFGS: 5 16:36:04 -52.589516 4.225667 BFGS: 6 16:36:04 -52.946108 4.238909 BFGS: 7 16:36:04 -53.316761 4.352544 BFGS: 8 16:36:04 -53.699879 4.470005 BFGS: 9 16:36:04 -54.095310 4.602428 BFGS: 10 16:36:05 -54.503507 4.732222 BFGS: 11 16:36:05 -54.925214 4.868436 BFGS: 12 16:36:05 -55.361182 5.010524 BFGS: 13 16:36:05 -55.811482 5.159213 BFGS: 14 16:36:05 -56.277411 5.320383 BFGS: 15 16:36:05 -56.759076 5.476534 BFGS: 16 16:36:05 -57.256635 5.639751 BFGS: 17 16:36:05 -57.771385 5.811370 BFGS: 18 16:36:05 -58.304236 5.987996 BFGS: 19 16:36:05 -58.855063 6.170777 BFGS: 20 16:36:05 -59.424680 6.360206 BFGS: 21 16:36:05 -60.013895 6.557013 BFGS: 22 16:36:05 -60.624215 6.763732 BFGS: 23 16:36:05 -61.256802 6.976919 BFGS: 24 16:36:05 -61.911704 7.197851 BFGS: 25 16:36:05 -62.589931 7.427635 BFGS: 26 16:36:05 -63.292523 7.666490 BFGS: 27 16:36:05 -64.020727 7.925563 BFGS: 28 16:36:05 -64.776485 8.213833 BFGS: 29 16:36:05 -65.559331 8.483990 BFGS: 30 16:36:05 -66.371270 8.765556 BFGS: 31 16:36:05 -67.213602 9.059012 BFGS: 32 16:36:05 -68.087687 9.364729 BFGS: 33 16:36:05 -68.995039 9.698657 BFGS: 34 16:36:05 -69.936820 10.031016 BFGS: 35 16:36:05 -70.914930 10.377973 BFGS: 36 16:36:05 -71.931694 10.765836 BFGS: 37 16:36:05 -72.987609 11.154403 BFGS: 38 16:36:05 -74.084727 11.548105 BFGS: 39 16:36:05 -75.225650 11.978009 BFGS: 40 16:36:05 -76.413909 12.411174 BFGS: 41 16:36:05 -77.650740 12.887689 BFGS: 42 16:36:05 -78.937072 13.366822 BFGS: 43 16:36:05 -80.279428 13.872181 BFGS: 44 16:36:05 -81.675477 14.386874 BFGS: 45 16:36:05 -83.128884 14.934286 BFGS: 46 16:36:05 -84.646368 15.497855 BFGS: 47 16:36:05 -86.236921 16.086370 BFGS: 48 16:36:05 -87.891055 16.704656 BFGS: 49 16:36:05 -89.612436 17.366721 BFGS: 50 16:36:05 -91.406633 18.065855 BFGS: 51 16:36:05 -93.273369 18.792077 BFGS: 52 16:36:05 -95.214249 19.549231 BFGS: 53 16:36:06 -97.237468 20.320943 BFGS: 54 16:36:06 -99.344915 21.172442 BFGS: 55 16:36:06 -101.531547 22.013811 BFGS: 56 16:36:06 -103.809102 22.906421 BFGS: 57 16:36:06 -106.183048 23.835643 BFGS: 58 16:36:06 -108.651243 24.795690 BFGS: 59 16:36:06 -111.223018 25.848489 BFGS: 60 16:36:06 -113.890153 26.909633 BFGS: 61 16:36:06 -116.660784 28.031657 BFGS: 62 16:36:06 -119.539001 29.162462 BFGS: 63 16:36:06 -122.531680 30.365347 BFGS: 64 16:36:06 -125.634930 31.597181 BFGS: 65 16:36:07 -128.861029 32.930530 BFGS: 66 16:36:07 -132.222753 34.243577 BFGS: 67 16:36:07 -135.703117 35.644067 BFGS: 68 16:36:07 -139.290578 37.040043 BFGS: 69 16:36:07 -142.994804 38.474610 BFGS: 70 16:36:07 -146.818916 39.983677 BFGS: 71 16:36:07 -150.749436 41.499980 BFGS: 72 16:36:07 -154.797355 43.036772 BFGS: 73 16:36:07 -158.956816 44.603990 BFGS: 74 16:36:07 -163.220324 46.187836 BFGS: 75 16:36:08 -167.586726 47.761845 BFGS: 76 16:36:08 -172.047788 49.336219 BFGS: 77 16:36:08 -176.591560 50.894343 BFGS: 78 16:36:08 -181.212810 52.417785 BFGS: 79 16:36:08 -185.896079 53.941306 BFGS: 80 16:36:08 -190.623542 55.399778 BFGS: 81 16:36:08 -195.388114 56.755461 BFGS: 82 16:36:08 -200.178560 57.992508 BFGS: 83 16:36:08 -204.975442 59.145495 BFGS: 84 16:36:08 -209.756941 60.057881 BFGS: 85 16:36:08 -214.506287 60.852619 BFGS: 86 16:36:08 -219.193857 61.297507 BFGS: 87 16:36:08 -223.778841 61.447377 BFGS: 88 16:36:09 -228.216455 61.256840 BFGS: 89 16:36:09 -232.560599 60.637242 BFGS: 90 16:36:09 -237.048675 59.448713 BFGS: 91 16:36:09 -241.863260 57.348983 BFGS: 92 16:36:09 -247.231039 54.152986 BFGS: 93 16:36:09 -253.211491 49.215834 BFGS: 94 16:36:09 -258.112794 43.951517 BFGS: 95 16:36:09 -262.156161 37.943582 BFGS: 96 16:36:09 -265.503633 30.740209 BFGS: 97 16:36:09 -268.026615 22.013974 BFGS: 98 16:36:10 -269.503228 9.015119 BFGS: 99 16:36:10 -269.979040 2.822484 BFGS: 100 16:36:10 -270.084065 0.542523 BFGS: 101 16:36:10 -270.082825 0.921884 BFGS: 102 16:36:10 -270.090362 0.118114 BFGS: 103 16:36:10 -270.090427 0.112904 BFGS: 104 16:36:10 -270.090565 0.011395 BFGS: 105 16:36:10 -270.090572 0.004250 BFGS: 106 16:36:10 -270.090573 0.000683 BFGS: 107 16:36:10 -270.090573 0.000110 BFGS: 108 16:36:10 -270.090573 0.000014 BFGS: 109 16:36:11 -270.090573 0.000003 BFGS: 110 16:36:11 -270.090573 0.000001 BFGS: 111 16:36:11 -270.090573 0.000000 BFGS: 112 16:36:11 -270.090573 0.000000 BFGS: 113 16:36:11 -270.090573 0.000000 Minimization converged after 113 steps. Maximum force component: 3.2418814877321745e-09 eV/Angstrom Maximum stress component: 4.6562207252320864e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.84751927e-01 0.00000000e+00 6.66666670e-01] [1.00000000e+00 1.84751927e-01 3.33333337e-01] [8.15248073e-01 8.15248073e-01 3.33333343e-09] [1.67988172e-01 6.93664441e-01 1.04725331e-01] [3.06335559e-01 4.74323731e-01 7.71391998e-01] [5.25676269e-01 8.32011828e-01 4.38058665e-01] [6.93664441e-01 1.67988172e-01 8.95274675e-01] [4.74323731e-01 3.06335559e-01 2.28608009e-01] [8.32011828e-01 5.25676269e-01 5.61941342e-01]] cellpar = Cell([[5.9186624125087155, 1.0837805882299142e-17, -1.853417358673312e-37], [-2.9593312062543577, 5.125712005656669, -1.8689460963530825e-38], [-7.313597931941317e-38, 3.3476414771822195e-36, 2.047964832324671]]) forces = [[ 2.94843991e-09 5.39895962e-27 -9.23298090e-47] [-1.47421995e-09 2.55342386e-09 8.61631675e-30] [-1.47421995e-09 -2.55342386e-09 4.30815838e-30] [ 3.24188149e-09 7.66636685e-10 -1.85896372e-10] [-2.28486759e-09 2.42423338e-09 -1.85896372e-10] [-9.57013899e-10 -3.19087007e-09 -1.85896372e-10] [-9.57013899e-10 3.19087007e-09 1.85896372e-10] [ 3.24188149e-09 -7.66636685e-10 1.85896372e-10] [-2.28486759e-09 -2.42423338e-09 1.85896372e-10]] stress = [-2.50834260e-10 -2.50834260e-10 -4.65622073e-10 3.00596368e-31 -3.29638372e-47 -6.21345724e-26] energy per atom = -30.01006369200951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0