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 15:51:47 -14.968794 15.707721 BFGS: 1 15:51:47 -15.776494 16.287756 BFGS: 2 15:51:47 -16.610761 16.777327 BFGS: 3 15:51:47 -17.466836 17.178359 BFGS: 4 15:51:47 -18.339302 17.353777 BFGS: 5 15:51:47 -19.215057 17.276527 BFGS: 6 15:51:47 -20.080072 16.858696 BFGS: 7 15:51:47 -20.915629 15.987289 BFGS: 8 15:51:47 -21.697174 14.517240 BFGS: 9 15:51:47 -22.392999 12.262449 BFGS: 10 15:51:47 -22.963154 8.984363 BFGS: 11 15:51:47 -23.360401 4.377919 BFGS: 12 15:51:47 -23.548276 1.941824 BFGS: 13 15:51:47 -23.643254 2.698198 BFGS: 14 15:51:47 -23.745558 5.499361 BFGS: 15 15:51:47 -23.984837 3.613119 BFGS: 16 15:51:47 -24.212184 2.276266 BFGS: 17 15:51:47 -24.437214 2.304557 BFGS: 18 15:51:48 -24.678782 2.493752 BFGS: 19 15:51:48 -24.939117 2.701174 BFGS: 20 15:51:48 -25.220786 2.928482 BFGS: 21 15:51:48 -25.528617 3.235853 BFGS: 22 15:51:48 -25.872373 3.585439 BFGS: 23 15:51:48 -26.246084 3.899028 BFGS: 24 15:51:48 -26.652699 4.243754 BFGS: 25 15:51:48 -27.095450 4.623126 BFGS: 26 15:51:48 -27.577991 5.041002 BFGS: 27 15:51:48 -28.104397 5.501671 BFGS: 28 15:51:48 -28.679199 6.009918 BFGS: 29 15:51:48 -29.307437 6.571082 BFGS: 30 15:51:48 -29.994716 7.191119 BFGS: 31 15:51:49 -30.747617 7.927407 BFGS: 32 15:51:50 -31.577723 8.690581 BFGS: 33 15:51:50 -32.488257 9.535038 BFGS: 34 15:51:51 -33.487844 10.470125 BFGS: 35 15:51:51 -34.586848 11.525908 BFGS: 36 15:51:51 -35.797964 12.695938 BFGS: 37 15:51:52 -37.131340 13.973018 BFGS: 38 15:51:52 -38.599523 15.387798 BFGS: 39 15:51:52 -40.221376 17.035112 BFGS: 40 15:51:52 -42.013156 18.781341 BFGS: 41 15:51:52 -43.992616 20.839180 BFGS: 42 15:51:52 -46.186344 22.992421 BFGS: 43 15:51:52 -48.607307 25.368351 BFGS: 44 15:51:53 -51.281061 28.065412 BFGS: 45 15:51:53 -54.242837 31.046572 BFGS: 46 15:51:53 -57.512037 34.241938 BFGS: 47 15:51:53 -61.115046 37.677175 BFGS: 48 15:51:53 -65.082978 41.480541 BFGS: 49 15:51:53 -69.440689 45.465175 BFGS: 50 15:51:53 -74.203869 49.600048 BFGS: 51 15:51:53 -79.384857 53.872267 BFGS: 52 15:51:54 -84.997392 58.220546 BFGS: 53 15:51:54 -91.023998 62.173076 BFGS: 54 15:51:54 -97.419534 65.482150 BFGS: 55 15:51:54 -104.073339 67.371477 BFGS: 56 15:51:54 -110.844603 67.361438 BFGS: 57 15:51:54 -117.313642 62.191876 BFGS: 58 15:51:54 -123.497523 53.860183 BFGS: 59 15:51:55 -128.507648 36.633016 BFGS: 60 15:51:55 -131.453965 17.362686 BFGS: 61 15:51:55 -132.016880 15.173458 BFGS: 62 15:51:56 -132.385964 9.319625 BFGS: 63 15:51:56 -132.635027 1.311275 BFGS: 64 15:51:57 -132.640779 0.141548 BFGS: 65 15:51:57 -132.640848 0.002504 BFGS: 66 15:51:57 -132.640848 0.000058 BFGS: 67 15:51:57 -132.640848 0.000003 BFGS: 68 15:51:57 -132.640848 0.000000 BFGS: 69 15:51:58 -132.640848 0.000000 Minimization converged after 69 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.858305978485762e-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([[1.9420105376870744, -1.1345466569515688e-34, 1.1615262710336157e-33], [-5.266011038491182e-35, 1.9420105376870846, 4.287396620084456e-17], [1.6661154324366847e-32, 3.038769518933276e-17, 2.7464176406552356]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.85830598e-10 8.85830598e-10 3.30833586e-10 3.26877644e-25 -1.61770876e-32 -1.59836488e-47] energy per atom = -33.160212003838815 =============================================== 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.