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 13:38:42 -24.534370 2.8051 BFGS: 1 13:38:42 -24.871280 2.8131 BFGS: 2 13:38:42 -25.290649 2.8195 BFGS: 3 13:38:42 -25.710669 2.8235 BFGS: 4 13:38:42 -26.127868 2.8232 BFGS: 5 13:38:42 -26.523521 2.8188 BFGS: 6 13:38:42 -26.926170 2.8065 BFGS: 7 13:38:42 -27.327425 2.7883 BFGS: 8 13:38:42 -27.728055 2.7674 BFGS: 9 13:38:42 -28.127758 2.7333 BFGS: 10 13:38:42 -28.526146 2.6894 BFGS: 11 13:38:42 -28.922243 2.6358 BFGS: 12 13:38:42 -29.315041 2.5680 BFGS: 13 13:38:42 -29.703291 2.4901 BFGS: 14 13:38:42 -30.085942 2.4334 BFGS: 15 13:38:43 -30.456150 2.3808 BFGS: 16 13:38:43 -30.812365 2.3213 BFGS: 17 13:38:43 -31.152521 2.2480 BFGS: 18 13:38:43 -31.475528 2.1625 BFGS: 19 13:38:43 -31.780337 2.0655 BFGS: 20 13:38:43 -32.066044 1.9509 BFGS: 21 13:38:43 -32.331756 1.8197 BFGS: 22 13:38:43 -32.576480 1.6712 BFGS: 23 13:38:43 -32.799248 1.5044 BFGS: 24 13:38:43 -32.999253 1.3198 BFGS: 25 13:38:43 -33.176033 1.1158 BFGS: 26 13:38:43 -33.329365 0.8953 BFGS: 27 13:38:43 -33.459937 0.6876 BFGS: 28 13:38:43 -33.569405 0.7343 BFGS: 29 13:38:43 -33.661106 0.7802 BFGS: 30 13:38:43 -33.741413 0.8169 BFGS: 31 13:38:43 -33.818753 0.8283 BFGS: 32 13:38:43 -33.904153 0.8273 BFGS: 33 13:38:43 -33.996762 1.0007 BFGS: 34 13:38:44 -34.084419 1.0632 BFGS: 35 13:38:44 -34.174830 0.9405 BFGS: 36 13:38:44 -34.245272 0.5986 BFGS: 37 13:38:44 -34.266127 0.4436 BFGS: 38 13:38:44 -34.274447 0.5050 BFGS: 39 13:38:44 -34.292541 0.5645 BFGS: 40 13:38:44 -34.316258 0.5824 BFGS: 41 13:38:44 -34.344373 0.5720 BFGS: 42 13:38:44 -34.371886 0.5449 BFGS: 43 13:38:44 -34.399131 0.5085 BFGS: 44 13:38:44 -34.426159 0.4664 BFGS: 45 13:38:44 -34.452968 0.4180 BFGS: 46 13:38:44 -34.479406 0.3820 BFGS: 47 13:38:44 -34.505534 0.3710 BFGS: 48 13:38:44 -34.531420 0.3552 BFGS: 49 13:38:44 -34.557043 0.3830 BFGS: 50 13:38:45 -34.582550 0.4087 BFGS: 51 13:38:45 -34.608074 0.4315 BFGS: 52 13:38:45 -34.633766 0.4504 BFGS: 53 13:38:45 -34.659781 0.4646 BFGS: 54 13:38:45 -34.686285 0.4731 BFGS: 55 13:38:45 -34.713453 0.4749 BFGS: 56 13:38:45 -34.741426 0.4688 BFGS: 57 13:38:45 -34.770070 0.4546 BFGS: 58 13:38:46 -34.799828 0.4501 BFGS: 59 13:38:46 -34.830462 0.4879 BFGS: 60 13:38:46 -34.862374 0.5262 BFGS: 61 13:38:46 -34.895592 0.5496 BFGS: 62 13:38:46 -34.930211 0.5579 BFGS: 63 13:38:46 -34.966149 0.5571 BFGS: 64 13:38:46 -35.003607 0.5538 BFGS: 65 13:38:46 -35.056272 0.5908 BFGS: 66 13:38:47 -35.146365 0.6871 BFGS: 67 13:38:47 -35.313465 0.8745 BFGS: 68 13:38:47 -35.590255 1.2072 BFGS: 69 13:38:47 -36.053298 1.7863 BFGS: 70 13:38:47 -36.829085 2.7885 BFGS: 71 13:38:48 -38.126250 4.5066 BFGS: 72 13:38:48 -40.260157 7.3265 BFGS: 73 13:38:48 -43.617501 11.3496 BFGS: 74 13:38:48 -48.291885 14.3159 BFGS: 75 13:38:48 -51.916462 0.9917 BFGS: 76 13:38:48 -52.026989 1.0851 BFGS: 77 13:38:48 -52.122053 2.1182 BFGS: 78 13:38:49 -52.184782 1.0139 BFGS: 79 13:38:49 -52.249451 1.5328 BFGS: 80 13:38:49 -52.306627 1.1708 BFGS: 81 13:38:49 -52.339821 0.5639 BFGS: 82 13:38:49 -52.376217 1.2887 BFGS: 83 13:38:49 -52.432283 1.9538 BFGS: 84 13:38:49 -52.496472 2.4140 BFGS: 85 13:38:50 -52.569353 2.7570 BFGS: 86 13:38:50 -52.628158 3.0132 BFGS: 87 13:38:50 -52.858121 0.9602 BFGS: 88 13:38:50 -52.949460 1.3618 BFGS: 89 13:38:50 -53.039784 1.6537 BFGS: 90 13:38:50 -53.131435 1.8960 BFGS: 91 13:38:50 -53.225744 2.1148 BFGS: 92 13:38:51 -53.322089 2.3150 BFGS: 93 13:38:51 -53.420393 2.4982 BFGS: 94 13:38:51 -53.519688 2.6622 BFGS: 95 13:38:51 -53.619539 2.8073 BFGS: 96 13:38:51 -53.719200 2.9388 BFGS: 97 13:38:51 -53.815523 3.0268 BFGS: 98 13:38:51 -53.909536 3.0843 BFGS: 99 13:38:52 -53.999405 3.1048 BFGS: 100 13:38:52 -54.082664 3.0750 BFGS: 101 13:38:52 -54.157801 2.9726 BFGS: 102 13:38:52 -54.228469 2.7631 BFGS: 103 13:38:52 -54.300064 2.6027 BFGS: 104 13:38:52 -54.515646 3.3348 BFGS: 105 13:38:53 -54.738348 4.5005 BFGS: 106 13:38:53 -54.950031 4.4065 BFGS: 107 13:38:53 -55.143910 3.7988 BFGS: 108 13:38:53 -55.221179 3.0423 BFGS: 109 13:38:53 -55.380547 1.5983 BFGS: 110 13:38:53 -55.458925 2.3466 BFGS: 111 13:38:54 -55.542716 1.2778 BFGS: 112 13:38:54 -55.574362 3.3605 BFGS: 113 13:38:54 -55.628590 0.9474 BFGS: 114 13:38:54 -55.652091 0.4001 BFGS: 115 13:38:54 -55.657675 0.3118 BFGS: 116 13:38:54 -55.665644 0.2097 BFGS: 117 13:38:55 -55.675511 0.2869 BFGS: 118 13:38:55 -55.682559 0.6995 BFGS: 119 13:38:55 -55.684924 0.2773 BFGS: 120 13:38:55 -55.686447 0.1421 BFGS: 121 13:38:55 -55.686868 0.1388 BFGS: 122 13:38:55 -55.687182 0.0672 BFGS: 123 13:38:55 -55.687160 0.0954 BFGS: 124 13:38:55 -55.687392 0.0137 BFGS: 125 13:38:55 -55.687417 0.0090 BFGS: 126 13:38:56 -55.687430 0.0066 BFGS: 127 13:38:56 -55.687432 0.0061 BFGS: 128 13:38:56 -55.687434 0.0087 BFGS: 129 13:38:56 -55.687436 0.0097 BFGS: 130 13:38:56 -55.687438 0.0073 BFGS: 131 13:38:56 -55.687438 0.0030 BFGS: 132 13:38:57 -55.687438 0.0004 BFGS: 133 13:38:57 -55.687438 0.0000 BFGS: 134 13:38:57 -55.687438 0.0000 BFGS: 135 13:38:57 -55.687438 0.0000 BFGS: 136 13:38:57 -55.687438 0.0000 BFGS: 137 13:38:57 -55.687438 0.0000 BFGS: 138 13:38:58 -55.687438 0.0000 BFGS: 139 13:38:58 -55.687438 0.0000 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.