element(s): ['Br', 'F', 'K'] AFLOW prototype label: AB4C_tI24_140_b_l_c Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0811', '2.0696913', '0.15099867', '0.12484525'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'K'] representative atom coordinates = [[0. 0.5 0.25 ] [0.15099867 0.65099867 0.12484525] [0. 0. 0. ]] spacegroup = 140 cell = [[6.0811, 0, 0], [0, 6.0811, 0], [0, 0, 12.586]] ========================================= Step Time Energy fmax BFGS: 0 10:56:26 -69.883975 5.0940 BFGS: 1 10:56:26 -70.772288 5.1659 BFGS: 2 10:56:27 -71.681220 5.2300 BFGS: 3 10:56:27 -72.606286 5.2875 BFGS: 4 10:56:27 -73.539756 5.3277 BFGS: 5 10:56:27 -74.472632 5.3512 BFGS: 6 10:56:27 -75.394215 5.3659 BFGS: 7 10:56:27 -76.291506 5.3481 BFGS: 8 10:56:27 -77.154452 5.3075 BFGS: 9 10:56:27 -77.973709 5.2446 BFGS: 10 10:56:27 -78.743332 5.1619 BFGS: 11 10:56:27 -79.461693 5.0630 BFGS: 12 10:56:27 -80.131427 4.9529 BFGS: 13 10:56:27 -80.758590 4.8404 BFGS: 14 10:56:27 -81.350705 4.7218 BFGS: 15 10:56:27 -81.915704 4.6042 BFGS: 16 10:56:27 -82.460759 4.4898 BFGS: 17 10:56:27 -82.991809 4.3796 BFGS: 18 10:56:27 -83.513682 4.2761 BFGS: 19 10:56:27 -84.029714 4.1754 BFGS: 20 10:56:27 -84.542234 4.0792 BFGS: 21 10:56:27 -85.053173 3.9955 BFGS: 22 10:56:27 -85.564086 3.9067 BFGS: 23 10:56:27 -86.075178 3.8208 BFGS: 24 10:56:27 -86.586997 3.7371 BFGS: 25 10:56:27 -87.099897 3.6555 BFGS: 26 10:56:27 -87.614096 3.5754 BFGS: 27 10:56:27 -88.129786 3.4981 BFGS: 28 10:56:27 -88.646855 3.4202 BFGS: 29 10:56:27 -89.165383 3.3821 BFGS: 30 10:56:27 -89.685317 3.3601 BFGS: 31 10:56:28 -90.206537 3.3369 BFGS: 32 10:56:28 -90.728925 3.3124 BFGS: 33 10:56:28 -91.252336 3.2863 BFGS: 34 10:56:28 -91.776602 3.2586 BFGS: 35 10:56:28 -92.301532 3.2290 BFGS: 36 10:56:28 -92.826917 3.1973 BFGS: 37 10:56:28 -93.352529 3.1633 BFGS: 38 10:56:28 -93.878131 3.1268 BFGS: 39 10:56:28 -94.403475 3.0876 BFGS: 40 10:56:28 -94.928370 3.0468 BFGS: 41 10:56:28 -95.452668 3.0016 BFGS: 42 10:56:28 -95.976002 2.9531 BFGS: 43 10:56:28 -96.498184 2.9011 BFGS: 44 10:56:28 -97.019071 2.8453 BFGS: 45 10:56:28 -97.539176 2.7904 BFGS: 46 10:56:28 -98.058445 2.7305 BFGS: 47 10:56:28 -98.576740 2.6624 BFGS: 48 10:56:28 -99.094195 2.5916 BFGS: 49 10:56:28 -99.611224 2.5147 BFGS: 50 10:56:28 -100.128457 2.4333 BFGS: 51 10:56:28 -100.645422 2.3476 BFGS: 52 10:56:29 -101.160890 2.2582 BFGS: 53 10:56:29 -101.676526 2.1652 BFGS: 54 10:56:29 -102.194054 2.0687 BFGS: 55 10:56:29 -102.715436 1.9709 BFGS: 56 10:56:29 -103.240958 1.8783 BFGS: 57 10:56:29 -103.779317 1.7721 BFGS: 58 10:56:29 -104.357871 1.6964 BFGS: 59 10:56:29 -105.034417 1.7402 BFGS: 60 10:56:29 -105.924443 1.8551 BFGS: 61 10:56:29 -107.236433 2.0951 BFGS: 62 10:56:29 -109.219264 2.5352 BFGS: 63 10:56:29 -111.620865 3.1157 BFGS: 64 10:56:29 -114.524833 3.7781 BFGS: 65 10:56:29 -117.903311 4.2417 BFGS: 66 10:56:29 -121.299651 3.5098 BFGS: 67 10:56:29 -122.978531 2.5252 BFGS: 68 10:56:30 -123.434227 2.2693 BFGS: 69 10:56:30 -123.791561 2.2541 BFGS: 70 10:56:30 -124.106241 2.2365 BFGS: 71 10:56:30 -124.383655 2.2137 BFGS: 72 10:56:30 -124.628133 2.1860 BFGS: 73 10:56:30 -124.843986 2.1543 BFGS: 74 10:56:31 -125.035497 2.1198 BFGS: 75 10:56:31 -125.206816 2.0835 BFGS: 76 10:56:31 -125.361853 2.0463 BFGS: 77 10:56:31 -125.504273 2.0098 BFGS: 78 10:56:31 -125.637076 1.9730 BFGS: 79 10:56:31 -125.762943 1.9373 BFGS: 80 10:56:31 -125.884083 1.9031 BFGS: 81 10:56:32 -126.002264 1.8705 BFGS: 82 10:56:32 -126.118864 1.8399 BFGS: 83 10:56:32 -126.234926 1.8111 BFGS: 84 10:56:32 -126.351223 1.7844 BFGS: 85 10:56:32 -126.468308 1.7595 BFGS: 86 10:56:32 -126.586558 1.7365 BFGS: 87 10:56:32 -126.706206 1.7152 BFGS: 88 10:56:32 -126.827346 1.7080 BFGS: 89 10:56:32 -126.949917 1.8128 BFGS: 90 10:56:32 -127.073511 1.9172 BFGS: 91 10:56:32 -127.199790 2.0195 BFGS: 92 10:56:32 -127.330239 2.1185 BFGS: 93 10:56:32 -127.466322 2.2130 BFGS: 94 10:56:32 -127.609458 2.3021 BFGS: 95 10:56:32 -127.760963 2.3851 BFGS: 96 10:56:32 -127.922000 2.4615 BFGS: 97 10:56:32 -128.093542 2.5312 BFGS: 98 10:56:33 -128.276369 2.5940 BFGS: 99 10:56:33 -128.471076 2.6500 BFGS: 100 10:56:33 -128.678106 2.6995 BFGS: 101 10:56:33 -128.897787 2.7429 BFGS: 102 10:56:33 -129.130360 2.7806 BFGS: 103 10:56:33 -129.376021 2.8131 BFGS: 104 10:56:33 -129.634944 2.8408 BFGS: 105 10:56:33 -129.907305 2.8642 BFGS: 106 10:56:33 -130.193302 2.8838 BFGS: 107 10:56:33 -130.493169 2.9002 BFGS: 108 10:56:33 -130.807206 2.9130 BFGS: 109 10:56:33 -131.135715 2.9242 BFGS: 110 10:56:33 -131.479126 2.9335 BFGS: 111 10:56:33 -131.838026 2.9419 BFGS: 112 10:56:33 -132.212954 3.0953 BFGS: 113 10:56:33 -132.604476 3.2573 BFGS: 114 10:56:33 -133.013311 3.4279 BFGS: 115 10:56:33 -133.440280 3.6073 BFGS: 116 10:56:33 -133.886315 3.7962 BFGS: 117 10:56:33 -134.352409 3.9934 BFGS: 118 10:56:33 -134.839643 4.1995 BFGS: 119 10:56:33 -135.349181 4.4146 BFGS: 120 10:56:33 -135.882244 4.6384 BFGS: 121 10:56:33 -136.440083 4.8706 BFGS: 122 10:56:33 -137.023931 5.1106 BFGS: 123 10:56:33 -137.634948 5.3568 BFGS: 124 10:56:34 -138.274293 5.6180 BFGS: 125 10:56:34 -138.942397 5.8736 BFGS: 126 10:56:34 -139.639397 6.1300 BFGS: 127 10:56:34 -140.364623 6.3833 BFGS: 128 10:56:34 -141.116298 6.6284 BFGS: 129 10:56:34 -141.891170 6.8614 BFGS: 130 10:56:34 -142.683796 7.0684 BFGS: 131 10:56:34 -143.486346 7.2418 BFGS: 132 10:56:34 -144.288090 7.3695 BFGS: 133 10:56:34 -145.076869 7.4486 BFGS: 134 10:56:34 -145.840072 7.4483 BFGS: 135 10:56:34 -146.564364 7.3665 BFGS: 136 10:56:34 -147.235622 7.1926 BFGS: 137 10:56:34 -147.840423 6.9197 BFGS: 138 10:56:34 -148.370009 6.5475 BFGS: 139 10:56:34 -148.823425 6.0857 BFGS: 140 10:56:34 -149.210073 5.5555 BFGS: 141 10:56:34 -149.548019 4.9871 BFGS: 142 10:56:34 -149.859292 4.4118 BFGS: 143 10:56:34 -150.162153 3.8666 BFGS: 144 10:56:34 -150.464592 3.3359 BFGS: 145 10:56:34 -150.768302 3.2804 BFGS: 146 10:56:35 -151.068425 3.2434 BFGS: 147 10:56:35 -151.355555 3.0506 BFGS: 148 10:56:35 -151.618043 2.7087 BFGS: 149 10:56:35 -151.842494 2.2192 BFGS: 150 10:56:35 -152.013591 1.5686 BFGS: 151 10:56:35 -152.110873 0.6943 BFGS: 152 10:56:35 -152.123659 0.2595 BFGS: 153 10:56:35 -152.127049 0.1610 BFGS: 154 10:56:35 -152.129189 0.1428 BFGS: 155 10:56:35 -152.129689 0.1674 BFGS: 156 10:56:35 -152.130665 0.1660 BFGS: 157 10:56:35 -152.131429 0.1079 BFGS: 158 10:56:35 -152.131793 0.0294 BFGS: 159 10:56:35 -152.131840 0.0032 BFGS: 160 10:56:35 -152.131842 0.0004 BFGS: 161 10:56:35 -152.131842 0.0000 BFGS: 162 10:56:35 -152.131842 0.0000 BFGS: 163 10:56:35 -152.131842 0.0000 BFGS: 164 10:56:35 -152.131842 0.0000 BFGS: 165 10:56:35 -152.131842 0.0000 Minimization converged after 165 steps. Maximum force component: 1.9342536712837616e-09 eV/Angstrom Maximum stress component: 1.5229936588795145e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[2.60601157e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [7.08015848e-02 5.70801585e-01 6.36958478e-02] [9.29198415e-01 4.29198415e-01 6.36958478e-02] [4.29198415e-01 7.08015848e-02 6.36958478e-02] [5.70801585e-01 9.29198415e-01 6.36958478e-02] [9.29198415e-01 5.70801585e-01 4.36304152e-01] [7.08015848e-02 4.29198415e-01 4.36304152e-01] [5.70801585e-01 7.08015848e-02 4.36304152e-01] [4.29198415e-01 9.29198415e-01 4.36304152e-01] [5.70801585e-01 7.08015848e-02 5.63695848e-01] [4.29198415e-01 9.29198415e-01 5.63695848e-01] [9.29198415e-01 5.70801585e-01 5.63695848e-01] [7.08015848e-02 4.29198415e-01 5.63695848e-01] [4.29198415e-01 7.08015848e-02 9.36304152e-01] [5.70801585e-01 9.29198415e-01 9.36304152e-01] [7.08015848e-02 5.70801585e-01 9.36304152e-01] [9.29198415e-01 4.29198415e-01 9.36304152e-01] [5.35374947e-68 1.00000000e+00 3.14244099e-49] [3.14068100e-52 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.542592037453148, 7.83435031505373e-37, -2.7026086520361556e-31], [2.3836839062051797e-35, 5.542592037453148, 7.396532447841195e-17], [-6.613204556673877e-32, 2.043863677780036e-16, 8.709506642076173]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.12382911e-32 1.36635443e-31 1.82338603e-48] [ 3.41588607e-32 3.41588607e-32 4.55846506e-49] [ 4.26985759e-32 1.36635443e-31 1.37411786e-29] [-4.77239188e-10 -4.77239188e-10 1.93425367e-09] [ 4.77239188e-10 4.77239188e-10 1.93425367e-09] [ 4.77239188e-10 -4.77239188e-10 1.93425367e-09] [-4.77239188e-10 4.77239188e-10 1.93425367e-09] [ 4.77239188e-10 -4.77239188e-10 -1.93425367e-09] [-4.77239188e-10 4.77239188e-10 -1.93425367e-09] [-4.77239188e-10 -4.77239188e-10 -1.93425367e-09] [ 4.77239188e-10 4.77239188e-10 -1.93425367e-09] [-4.77239188e-10 -4.77239188e-10 1.93425367e-09] [ 4.77239188e-10 4.77239188e-10 1.93425367e-09] [ 4.77239188e-10 -4.77239188e-10 1.93425367e-09] [-4.77239188e-10 4.77239188e-10 1.93425367e-09] [ 4.77239188e-10 -4.77239188e-10 -1.93425367e-09] [-4.77239188e-10 4.77239188e-10 -1.93425367e-09] [-4.77239188e-10 -4.77239188e-10 -1.93425367e-09] [ 4.77239188e-10 4.77239188e-10 -1.93425367e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.52299366e-11 1.52299366e-11 -5.25553325e-13 -1.08436364e-27 -2.04269713e-33 -3.23748658e-50] energy per atom = -6.338826734322016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0