element(s): ['Cl', 'H'] AFLOW prototype label: AB_tI4_139_a_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2412', '0.586049'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5]] spacegroup = 139 cell = [[5.2412, 0, 0], [0, 5.2412, 0], [0, 0, 3.0716]] ========================================= Step Time Energy fmax BFGS: 0 11:30:10 -14.968794 15.7077 BFGS: 1 11:30:10 -15.776494 16.2878 BFGS: 2 11:30:10 -16.610761 16.7773 BFGS: 3 11:30:10 -17.466836 17.1784 BFGS: 4 11:30:10 -18.339302 17.3538 BFGS: 5 11:30:10 -19.215057 17.2765 BFGS: 6 11:30:10 -20.080072 16.8587 BFGS: 7 11:30:10 -20.915629 15.9873 BFGS: 8 11:30:10 -21.697174 14.5172 BFGS: 9 11:30:10 -22.392999 12.2624 BFGS: 10 11:30:11 -22.963154 8.9844 BFGS: 11 11:30:11 -23.360401 4.3779 BFGS: 12 11:30:11 -23.548276 1.9418 BFGS: 13 11:30:11 -23.643254 2.6982 BFGS: 14 11:30:11 -23.745558 5.4994 BFGS: 15 11:30:11 -23.984837 3.6131 BFGS: 16 11:30:11 -24.212184 2.2763 BFGS: 17 11:30:11 -24.437214 2.3046 BFGS: 18 11:30:11 -24.678782 2.4938 BFGS: 19 11:30:11 -24.939117 2.7012 BFGS: 20 11:30:11 -25.220786 2.9285 BFGS: 21 11:30:11 -25.528617 3.2359 BFGS: 22 11:30:11 -25.872373 3.5854 BFGS: 23 11:30:11 -26.246084 3.8990 BFGS: 24 11:30:11 -26.652699 4.2438 BFGS: 25 11:30:11 -27.095450 4.6231 BFGS: 26 11:30:11 -27.577991 5.0410 BFGS: 27 11:30:12 -28.104397 5.5017 BFGS: 28 11:30:12 -28.679199 6.0099 BFGS: 29 11:30:12 -29.307437 6.5711 BFGS: 30 11:30:12 -29.994716 7.1911 BFGS: 31 11:30:12 -30.747617 7.9274 BFGS: 32 11:30:12 -31.577723 8.6906 BFGS: 33 11:30:12 -32.488257 9.5350 BFGS: 34 11:30:13 -33.487844 10.4701 BFGS: 35 11:30:13 -34.586848 11.5259 BFGS: 36 11:30:13 -35.797964 12.6959 BFGS: 37 11:30:13 -37.131340 13.9730 BFGS: 38 11:30:13 -38.599523 15.3878 BFGS: 39 11:30:13 -40.221376 17.0351 BFGS: 40 11:30:13 -42.013156 18.7813 BFGS: 41 11:30:13 -43.992616 20.8392 BFGS: 42 11:30:13 -46.186344 22.9924 BFGS: 43 11:30:13 -48.607307 25.3684 BFGS: 44 11:30:14 -51.281061 28.0654 BFGS: 45 11:30:14 -54.242837 31.0466 BFGS: 46 11:30:14 -57.512037 34.2419 BFGS: 47 11:30:14 -61.115046 37.6772 BFGS: 48 11:30:14 -65.082978 41.4805 BFGS: 49 11:30:14 -69.440689 45.4652 BFGS: 50 11:30:14 -74.203869 49.6000 BFGS: 51 11:30:15 -79.384857 53.8723 BFGS: 52 11:30:15 -84.997392 58.2205 BFGS: 53 11:30:15 -91.023998 62.1731 BFGS: 54 11:30:16 -97.419534 65.4822 BFGS: 55 11:30:16 -104.073339 67.3715 BFGS: 56 11:30:17 -110.844603 67.3614 BFGS: 57 11:30:17 -117.313642 62.1919 BFGS: 58 11:30:17 -123.497523 53.8602 BFGS: 59 11:30:17 -128.507648 36.6330 BFGS: 60 11:30:17 -131.453965 17.3627 BFGS: 61 11:30:18 -132.016880 15.1735 BFGS: 62 11:30:18 -132.385964 9.3196 BFGS: 63 11:30:18 -132.635027 1.3113 BFGS: 64 11:30:19 -132.640779 0.1415 BFGS: 65 11:30:19 -132.640848 0.0025 BFGS: 66 11:30:20 -132.640848 0.0001 BFGS: 67 11:30:20 -132.640848 0.0000 BFGS: 68 11:30:20 -132.640848 0.0000 BFGS: 69 11:30:21 -132.640848 0.0000 Minimization converged after 69 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.85803402714148e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'H', 'H'] basis = [[0. 0. 0. ] [0.5 0.5 0.5] [0. 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[1.9420105376870762, -3.661061535375163e-35, 3.973968370829283e-32], [-4.384159803227407e-35, 1.942010537687083, -4.133729779046799e-18], [4.640813586304743e-32, -2.8900223055389424e-17, 2.7464176406552343]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.85803403e-10 8.85803403e-10 3.30754574e-10 -1.76081358e-26 -1.84881001e-32 -2.90280266e-48] energy per atom = -33.16021200383881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_tI4_139_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.