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 15:50:54 -50.828438 2.968917 BFGS: 1 15:50:54 -51.152763 5.184146 BFGS: 2 15:50:54 -51.545907 4.755580 BFGS: 3 15:50:54 -51.896893 4.552375 BFGS: 4 15:50:54 -52.243366 4.404853 BFGS: 5 15:50:54 -52.589516 4.225667 BFGS: 6 15:50:54 -52.946108 4.238909 BFGS: 7 15:50:54 -53.316761 4.352544 BFGS: 8 15:50:54 -53.699879 4.470005 BFGS: 9 15:50:54 -54.095310 4.602428 BFGS: 10 15:50:54 -54.503507 4.732222 BFGS: 11 15:50:54 -54.925214 4.868436 BFGS: 12 15:50:54 -55.361182 5.010524 BFGS: 13 15:50:54 -55.811482 5.159213 BFGS: 14 15:50:54 -56.277411 5.320383 BFGS: 15 15:50:54 -56.759076 5.476534 BFGS: 16 15:50:54 -57.256635 5.639751 BFGS: 17 15:50:54 -57.771385 5.811370 BFGS: 18 15:50:54 -58.304236 5.987996 BFGS: 19 15:50:54 -58.855063 6.170777 BFGS: 20 15:50:54 -59.424680 6.360206 BFGS: 21 15:50:54 -60.013895 6.557013 BFGS: 22 15:50:54 -60.624215 6.763732 BFGS: 23 15:50:54 -61.256802 6.976919 BFGS: 24 15:50:54 -61.911704 7.197851 BFGS: 25 15:50:54 -62.589931 7.427635 BFGS: 26 15:50:54 -63.292523 7.666490 BFGS: 27 15:50:54 -64.020727 7.925563 BFGS: 28 15:50:54 -64.776485 8.213833 BFGS: 29 15:50:54 -65.559331 8.483990 BFGS: 30 15:50:54 -66.371270 8.765556 BFGS: 31 15:50:54 -67.213602 9.059012 BFGS: 32 15:50:55 -68.087687 9.364729 BFGS: 33 15:50:55 -68.995039 9.698657 BFGS: 34 15:50:55 -69.936820 10.031016 BFGS: 35 15:50:55 -70.914930 10.377973 BFGS: 36 15:50:55 -71.931694 10.765836 BFGS: 37 15:50:55 -72.987609 11.154403 BFGS: 38 15:50:55 -74.084727 11.548105 BFGS: 39 15:50:55 -75.225650 11.978009 BFGS: 40 15:50:55 -76.413909 12.411174 BFGS: 41 15:50:55 -77.650740 12.887689 BFGS: 42 15:50:55 -78.937072 13.366822 BFGS: 43 15:50:55 -80.279428 13.872181 BFGS: 44 15:50:55 -81.675477 14.386874 BFGS: 45 15:50:55 -83.128884 14.934286 BFGS: 46 15:50:55 -84.646368 15.497855 BFGS: 47 15:50:55 -86.236921 16.086370 BFGS: 48 15:50:55 -87.891055 16.704656 BFGS: 49 15:50:55 -89.612436 17.366721 BFGS: 50 15:50:55 -91.406633 18.065855 BFGS: 51 15:50:55 -93.273369 18.792077 BFGS: 52 15:50:55 -95.214249 19.549231 BFGS: 53 15:50:55 -97.237468 20.320943 BFGS: 54 15:50:55 -99.344915 21.172442 BFGS: 55 15:50:55 -101.531547 22.013811 BFGS: 56 15:50:55 -103.809102 22.906421 BFGS: 57 15:50:55 -106.183048 23.835643 BFGS: 58 15:50:55 -108.651243 24.795690 BFGS: 59 15:50:55 -111.223018 25.848489 BFGS: 60 15:50:55 -113.890153 26.909633 BFGS: 61 15:50:55 -116.660784 28.031657 BFGS: 62 15:50:55 -119.539001 29.162462 BFGS: 63 15:50:55 -122.531680 30.365347 BFGS: 64 15:50:55 -125.634930 31.597181 BFGS: 65 15:50:55 -128.861029 32.930530 BFGS: 66 15:50:56 -132.222753 34.243577 BFGS: 67 15:50:56 -135.703117 35.644067 BFGS: 68 15:50:56 -139.290578 37.040043 BFGS: 69 15:50:56 -142.994804 38.474610 BFGS: 70 15:50:56 -146.818916 39.983677 BFGS: 71 15:50:56 -150.749436 41.499980 BFGS: 72 15:50:56 -154.797355 43.036772 BFGS: 73 15:50:56 -158.956816 44.603990 BFGS: 74 15:50:56 -163.220324 46.187836 BFGS: 75 15:50:56 -167.586726 47.761845 BFGS: 76 15:50:56 -172.047788 49.336219 BFGS: 77 15:50:56 -176.591560 50.894343 BFGS: 78 15:50:57 -181.212810 52.417785 BFGS: 79 15:50:57 -185.896079 53.941306 BFGS: 80 15:50:57 -190.623542 55.399778 BFGS: 81 15:50:57 -195.388114 56.755461 BFGS: 82 15:50:57 -200.178560 57.992508 BFGS: 83 15:50:57 -204.975442 59.145495 BFGS: 84 15:50:57 -209.756941 60.057881 BFGS: 85 15:50:57 -214.506287 60.852619 BFGS: 86 15:50:58 -219.193857 61.297507 BFGS: 87 15:50:58 -223.778841 61.447377 BFGS: 88 15:50:58 -228.216455 61.256840 BFGS: 89 15:50:58 -232.560599 60.637242 BFGS: 90 15:50:58 -237.048675 59.448713 BFGS: 91 15:50:58 -241.863260 57.348983 BFGS: 92 15:50:58 -247.231039 54.152986 BFGS: 93 15:50:58 -253.211491 49.215834 BFGS: 94 15:50:58 -258.112794 43.951517 BFGS: 95 15:50:59 -262.156161 37.943582 BFGS: 96 15:50:59 -265.503633 30.740209 BFGS: 97 15:50:59 -268.026615 22.013974 BFGS: 98 15:50:59 -269.503228 9.015119 BFGS: 99 15:50:59 -269.979040 2.822484 BFGS: 100 15:50:59 -270.084065 0.542523 BFGS: 101 15:50:59 -270.082825 0.921884 BFGS: 102 15:50:59 -270.090362 0.118114 BFGS: 103 15:50:59 -270.090427 0.112904 BFGS: 104 15:51:00 -270.090565 0.011395 BFGS: 105 15:51:00 -270.090572 0.004250 BFGS: 106 15:51:00 -270.090573 0.000683 BFGS: 107 15:51:00 -270.090573 0.000110 BFGS: 108 15:51:00 -270.090573 0.000014 BFGS: 109 15:51:00 -270.090573 0.000003 BFGS: 110 15:51:00 -270.090573 0.000001 BFGS: 111 15:51:01 -270.090573 0.000000 BFGS: 112 15:51:01 -270.090573 0.000000 BFGS: 113 15:51:01 -270.090573 0.000000 Minimization converged after 113 steps. Maximum force component: 3.2423742963794064e-09 eV/Angstrom Maximum stress component: 4.656428238662511e-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([[5.918662412508716, 6.446906352136114e-17, -5.475615885778888e-38], [-2.959331206254358, 5.1257120056566645, 1.3272604818177217e-37], [-2.0311888461427832e-38, 1.085067664770137e-36, 2.047964832324671]]) forces = [[ 2.94864584e-09 3.21181413e-26 -2.15407919e-30] [-1.47432292e-09 2.55360220e-09 6.61234046e-47] [-1.47432292e-09 -2.55360220e-09 -4.30815838e-30] [ 3.24237430e-09 7.66764458e-10 -1.85968384e-10] [-2.28522465e-09 2.42459628e-09 -1.85968384e-10] [-9.57149648e-10 -3.19136074e-09 -1.85968384e-10] [-9.57149648e-10 3.19136074e-09 1.85968384e-10] [ 3.24237430e-09 -7.66764458e-10 1.85968384e-10] [-2.28522465e-09 -2.42459628e-09 1.85968384e-10]] stress = [-2.50867585e-10 -2.50867585e-10 -4.65642824e-10 2.00397579e-31 -1.77754190e-47 -2.17717822e-28] 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