element(s): ['Ca', 'H'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.874', '0.6061287', '1.1489105', '0.76021679', '0.8901829', '0.64468759', '0.5730107', '0.026180425', '0.32233202'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'H', 'H'] representative atom coordinates = [[0.76021679 0.25 0.8901829 ] [0.64468759 0.25 0.5730107 ] [0.02618043 0.25 0.32233202]] spacegroup = 62 cell = [[5.874, 0, 0], [0, 3.5604, 0], [0, 0, 6.7487]] ========================================= Step Time Energy fmax BFGS: 0 15:36:23 -24.534370 2.805127 BFGS: 1 15:36:23 -24.871280 2.813109 BFGS: 2 15:36:24 -25.290649 2.819505 BFGS: 3 15:36:24 -25.710669 2.823502 BFGS: 4 15:36:24 -26.127868 2.823161 BFGS: 5 15:36:24 -26.523521 2.818816 BFGS: 6 15:36:24 -26.926170 2.806513 BFGS: 7 15:36:24 -27.327425 2.788345 BFGS: 8 15:36:24 -27.728055 2.767369 BFGS: 9 15:36:24 -28.127758 2.733333 BFGS: 10 15:36:24 -28.526146 2.689413 BFGS: 11 15:36:24 -28.922243 2.635752 BFGS: 12 15:36:24 -29.315041 2.567988 BFGS: 13 15:36:24 -29.703291 2.490135 BFGS: 14 15:36:24 -30.085942 2.433447 BFGS: 15 15:36:24 -30.456150 2.380763 BFGS: 16 15:36:25 -30.812365 2.321286 BFGS: 17 15:36:25 -31.152521 2.247977 BFGS: 18 15:36:25 -31.475528 2.162501 BFGS: 19 15:36:25 -31.780337 2.065538 BFGS: 20 15:36:25 -32.066044 1.950878 BFGS: 21 15:36:25 -32.331756 1.819696 BFGS: 22 15:36:25 -32.576480 1.671237 BFGS: 23 15:36:25 -32.799248 1.504388 BFGS: 24 15:36:25 -32.999253 1.319772 BFGS: 25 15:36:25 -33.176033 1.115787 BFGS: 26 15:36:25 -33.329365 0.895325 BFGS: 27 15:36:26 -33.459937 0.687570 BFGS: 28 15:36:26 -33.569405 0.734330 BFGS: 29 15:36:26 -33.661106 0.780231 BFGS: 30 15:36:26 -33.741413 0.816932 BFGS: 31 15:36:26 -33.818753 0.828315 BFGS: 32 15:36:26 -33.904153 0.827280 BFGS: 33 15:36:26 -33.996762 1.000720 BFGS: 34 15:36:26 -34.084419 1.063158 BFGS: 35 15:36:26 -34.174830 0.940502 BFGS: 36 15:36:26 -34.245272 0.598579 BFGS: 37 15:36:26 -34.266127 0.443616 BFGS: 38 15:36:26 -34.274447 0.504987 BFGS: 39 15:36:26 -34.292541 0.564549 BFGS: 40 15:36:27 -34.316258 0.582438 BFGS: 41 15:36:27 -34.344373 0.571971 BFGS: 42 15:36:27 -34.371886 0.544926 BFGS: 43 15:36:27 -34.399131 0.508465 BFGS: 44 15:36:27 -34.426159 0.466391 BFGS: 45 15:36:27 -34.452968 0.418029 BFGS: 46 15:36:27 -34.479406 0.382017 BFGS: 47 15:36:27 -34.505534 0.371029 BFGS: 48 15:36:27 -34.531420 0.355192 BFGS: 49 15:36:27 -34.557043 0.382985 BFGS: 50 15:36:27 -34.582550 0.408721 BFGS: 51 15:36:27 -34.608074 0.431462 BFGS: 52 15:36:27 -34.633766 0.450391 BFGS: 53 15:36:27 -34.659781 0.464616 BFGS: 54 15:36:28 -34.686285 0.473145 BFGS: 55 15:36:28 -34.713453 0.474923 BFGS: 56 15:36:28 -34.741426 0.468799 BFGS: 57 15:36:28 -34.770070 0.454648 BFGS: 58 15:36:28 -34.799828 0.450109 BFGS: 59 15:36:28 -34.830462 0.487893 BFGS: 60 15:36:28 -34.862374 0.526177 BFGS: 61 15:36:28 -34.895592 0.549631 BFGS: 62 15:36:28 -34.930211 0.557925 BFGS: 63 15:36:29 -34.966149 0.557107 BFGS: 64 15:36:29 -35.003607 0.553800 BFGS: 65 15:36:29 -35.056272 0.590766 BFGS: 66 15:36:29 -35.146365 0.687051 BFGS: 67 15:36:29 -35.313465 0.874540 BFGS: 68 15:36:29 -35.590255 1.207216 BFGS: 69 15:36:29 -36.053298 1.786340 BFGS: 70 15:36:29 -36.829085 2.788465 BFGS: 71 15:36:29 -38.126250 4.506646 BFGS: 72 15:36:29 -40.260157 7.326472 BFGS: 73 15:36:30 -43.617501 11.349630 BFGS: 74 15:36:30 -48.291885 14.315922 BFGS: 75 15:36:30 -51.916462 0.991699 BFGS: 76 15:36:30 -52.026989 1.085088 BFGS: 77 15:36:30 -52.122053 2.118213 BFGS: 78 15:36:30 -52.184782 1.013888 BFGS: 79 15:36:30 -52.249451 1.532807 BFGS: 80 15:36:30 -52.306627 1.170846 BFGS: 81 15:36:30 -52.339821 0.563880 BFGS: 82 15:36:31 -52.376217 1.288687 BFGS: 83 15:36:31 -52.432283 1.953830 BFGS: 84 15:36:31 -52.496472 2.414032 BFGS: 85 15:36:31 -52.569353 2.756965 BFGS: 86 15:36:31 -52.628158 3.013179 BFGS: 87 15:36:31 -52.858121 0.960236 BFGS: 88 15:36:31 -52.949460 1.361758 BFGS: 89 15:36:31 -53.039784 1.653687 BFGS: 90 15:36:31 -53.131435 1.895985 BFGS: 91 15:36:32 -53.225744 2.114824 BFGS: 92 15:36:32 -53.322089 2.315007 BFGS: 93 15:36:32 -53.420393 2.498179 BFGS: 94 15:36:32 -53.519688 2.662192 BFGS: 95 15:36:32 -53.619539 2.807315 BFGS: 96 15:36:32 -53.719200 2.938787 BFGS: 97 15:36:32 -53.815523 3.026834 BFGS: 98 15:36:32 -53.909536 3.084273 BFGS: 99 15:36:32 -53.999405 3.104837 BFGS: 100 15:36:32 -54.082664 3.074973 BFGS: 101 15:36:32 -54.157801 2.972554 BFGS: 102 15:36:32 -54.228469 2.763097 BFGS: 103 15:36:32 -54.300064 2.602729 BFGS: 104 15:36:32 -54.515646 3.334802 BFGS: 105 15:36:32 -54.738348 4.500493 BFGS: 106 15:36:32 -54.950031 4.406451 BFGS: 107 15:36:32 -55.143910 3.798829 BFGS: 108 15:36:32 -55.221179 3.042300 BFGS: 109 15:36:32 -55.380547 1.598317 BFGS: 110 15:36:32 -55.458925 2.346556 BFGS: 111 15:36:32 -55.542716 1.277768 BFGS: 112 15:36:32 -55.574362 3.360486 BFGS: 113 15:36:33 -55.628590 0.947387 BFGS: 114 15:36:33 -55.652091 0.400069 BFGS: 115 15:36:33 -55.657675 0.311756 BFGS: 116 15:36:33 -55.665644 0.209746 BFGS: 117 15:36:33 -55.675511 0.286864 BFGS: 118 15:36:33 -55.682559 0.699510 BFGS: 119 15:36:33 -55.684924 0.277305 BFGS: 120 15:36:33 -55.686447 0.142111 BFGS: 121 15:36:33 -55.686868 0.138821 BFGS: 122 15:36:34 -55.687182 0.067227 BFGS: 123 15:36:34 -55.687160 0.095421 BFGS: 124 15:36:34 -55.687392 0.013723 BFGS: 125 15:36:34 -55.687417 0.008961 BFGS: 126 15:36:34 -55.687430 0.006554 BFGS: 127 15:36:34 -55.687432 0.006094 BFGS: 128 15:36:34 -55.687434 0.008702 BFGS: 129 15:36:34 -55.687436 0.009749 BFGS: 130 15:36:34 -55.687438 0.007282 BFGS: 131 15:36:34 -55.687438 0.003042 BFGS: 132 15:36:35 -55.687438 0.000410 BFGS: 133 15:36:35 -55.687438 0.000017 BFGS: 134 15:36:35 -55.687438 0.000005 BFGS: 135 15:36:35 -55.687438 0.000001 BFGS: 136 15:36:35 -55.687438 0.000000 BFGS: 137 15:36:35 -55.687438 0.000000 BFGS: 138 15:36:35 -55.687438 0.000000 BFGS: 139 15:36:35 -55.687438 0.000000 Minimization converged after 139 steps. Maximum force component: 9.047238339055303e-09 eV/Angstrom Maximum stress component: 5.369765735138235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.75 0.25 0.89246171] [0.75 0.75 0.39246171] [0.25 0.75 0.10753829] [0.25 0.25 0.60753829] [0.46774519 0.25 0.29689894] [0.03225481 0.75 0.79689894] [0.53225481 0.75 0.70310106] [0.96774519 0.25 0.20310106] [0.03225481 0.25 0.29689894] [0.46774519 0.75 0.79689894] [0.96774519 0.75 0.70310106] [0.53225481 0.25 0.20310106]] cellpar = Cell([[5.075814750770116, 8.323092009999495e-36, 0.0], [-2.4788575290076204e-35, 2.9957052353873177, 0.0], [0.0, 0.0, 5.598499202838286]]) forces = [[-1.61756255e-09 -2.65240608e-45 -9.97346212e-10] [ 1.61756255e-09 2.65240608e-45 -9.97346212e-10] [ 1.61756255e-09 2.65240608e-45 9.97346212e-10] [-1.61756255e-09 -2.65240608e-45 9.97346212e-10] [-7.39409005e-09 -1.21244952e-44 8.20419356e-09] [ 7.39409005e-09 1.21244952e-44 8.20419356e-09] [ 7.39409005e-09 1.21244952e-44 -8.20419356e-09] [-7.39409005e-09 -1.21244952e-44 -8.20419356e-09] [ 4.90337768e-09 1.18159737e-30 9.04723834e-09] [-4.90337768e-09 -1.18159737e-30 9.04723834e-09] [-4.90337768e-09 -8.04033747e-45 -9.04723834e-09] [ 4.90337768e-09 -1.18159737e-30 -9.04723834e-09]] stress = [-4.62142020e-10 -2.91480212e-11 -5.36976574e-10 0.00000000e+00 0.00000000e+00 3.24246733e-33] energy per atom = -4.64061986412955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP12_62_c_2c, while relaxed is AB2_oC12_63_c_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.