element(s): ['Br', 'F', 'K'] AFLOW prototype label: AB4C_tI24_140_d_l_a 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: ['6.3215', '1.7886261', '0.84649059', '0.12123104'] 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. ] [0.84649059 0.34649059 0.12123104] [0. 0. 0.25 ]] spacegroup = 140 cell = [[6.3215, 0, 0], [0, 6.3215, 0], [0, 0, 11.3068]] ========================================= Step Time Energy fmax BFGS: 0 10:56:47 -75.701602 4.8216 BFGS: 1 10:56:47 -76.776207 4.8182 BFGS: 2 10:56:48 -77.803749 4.7882 BFGS: 3 10:56:48 -78.766402 4.7316 BFGS: 4 10:56:48 -79.652972 4.6592 BFGS: 5 10:56:48 -80.460232 4.5602 BFGS: 6 10:56:48 -81.193525 4.4493 BFGS: 7 10:56:48 -81.864593 4.3334 BFGS: 8 10:56:48 -82.487696 4.2178 BFGS: 9 10:56:49 -83.076433 4.1063 BFGS: 10 10:56:49 -83.641990 4.0006 BFGS: 11 10:56:49 -84.193078 3.9024 BFGS: 12 10:56:49 -84.736168 3.8094 BFGS: 13 10:56:49 -85.274064 3.7220 BFGS: 14 10:56:50 -85.809347 3.6568 BFGS: 15 10:56:50 -86.343657 3.6250 BFGS: 16 10:56:50 -86.878006 3.5945 BFGS: 17 10:56:50 -87.412980 3.5647 BFGS: 18 10:56:50 -87.949178 3.5384 BFGS: 19 10:56:51 -88.486514 3.5090 BFGS: 20 10:56:51 -89.024825 3.4793 BFGS: 21 10:56:51 -89.564094 3.4500 BFGS: 22 10:56:52 -90.103947 3.4187 BFGS: 23 10:56:52 -90.644278 3.3884 BFGS: 24 10:56:52 -91.184908 3.3546 BFGS: 25 10:56:53 -91.725173 3.3191 BFGS: 26 10:56:53 -92.264766 3.2835 BFGS: 27 10:56:53 -92.803191 3.2438 BFGS: 28 10:56:53 -93.339694 3.2015 BFGS: 29 10:56:54 -93.873880 3.1583 BFGS: 30 10:56:54 -94.404709 3.1100 BFGS: 31 10:56:54 -94.931486 3.0584 BFGS: 32 10:56:54 -95.453364 3.0030 BFGS: 33 10:56:54 -95.969428 2.9435 BFGS: 34 10:56:55 -96.478692 2.8795 BFGS: 35 10:56:55 -96.980104 2.8108 BFGS: 36 10:56:55 -97.472540 2.7369 BFGS: 37 10:56:56 -97.954807 2.6574 BFGS: 38 10:56:56 -98.425643 2.5720 BFGS: 39 10:56:56 -98.883719 2.4803 BFGS: 40 10:56:57 -99.327637 2.3819 BFGS: 41 10:56:57 -99.755937 2.2764 BFGS: 42 10:56:57 -100.167095 2.1633 BFGS: 43 10:56:57 -100.559532 2.0423 BFGS: 44 10:56:58 -100.931619 1.9130 BFGS: 45 10:56:58 -101.281836 1.7753 BFGS: 46 10:56:58 -101.608751 1.6334 BFGS: 47 10:56:58 -101.910366 1.4800 BFGS: 48 10:56:58 -102.185174 1.3146 BFGS: 49 10:56:58 -102.431390 1.1927 BFGS: 50 10:56:59 -102.647873 1.0712 BFGS: 51 10:56:59 -102.833353 0.9393 BFGS: 52 10:56:59 -102.986370 0.7977 BFGS: 53 10:57:00 -103.106293 0.6467 BFGS: 54 10:57:00 -103.193541 0.4874 BFGS: 55 10:57:00 -103.249531 0.3364 BFGS: 56 10:57:00 -103.279006 0.2858 BFGS: 57 10:57:00 -103.293654 0.4118 BFGS: 58 10:57:00 -103.320341 0.5466 BFGS: 59 10:57:01 -103.354664 0.6589 BFGS: 60 10:57:01 -103.391534 0.7684 BFGS: 61 10:57:01 -103.437463 0.8683 BFGS: 62 10:57:01 -103.501144 0.9890 BFGS: 63 10:57:02 -103.591584 1.1645 BFGS: 64 10:57:02 -103.716897 1.3327 BFGS: 65 10:57:02 -103.884504 1.4929 BFGS: 66 10:57:02 -104.101626 1.6434 BFGS: 67 10:57:03 -104.375621 1.7858 BFGS: 68 10:57:03 -104.714278 1.9217 BFGS: 69 10:57:03 -105.126314 2.0544 BFGS: 70 10:57:04 -105.621618 2.1851 BFGS: 71 10:57:04 -106.210960 2.3188 BFGS: 72 10:57:04 -106.906835 2.4585 BFGS: 73 10:57:04 -107.725007 2.6100 BFGS: 74 10:57:04 -108.685118 2.7795 BFGS: 75 10:57:05 -109.812431 2.9746 BFGS: 76 10:57:05 -111.140378 3.2052 BFGS: 77 10:57:05 -112.714386 3.4845 BFGS: 78 10:57:05 -114.597587 3.8301 BFGS: 79 10:57:06 -116.879001 4.2646 BFGS: 80 10:57:07 -119.683505 4.8126 BFGS: 81 10:57:07 -123.175736 5.4828 BFGS: 82 10:57:07 -127.518505 6.1909 BFGS: 83 10:57:08 -132.553474 6.5018 BFGS: 84 10:57:08 -137.396289 6.4724 BFGS: 85 10:57:08 -139.910853 7.0209 BFGS: 86 10:57:09 -140.657862 7.1861 BFGS: 87 10:57:09 -141.122487 7.2108 BFGS: 88 10:57:10 -141.556395 7.1965 BFGS: 89 10:57:10 -141.988345 7.1699 BFGS: 90 10:57:10 -142.423796 7.1387 BFGS: 91 10:57:10 -142.864149 7.1154 BFGS: 92 10:57:11 -143.308203 7.0813 BFGS: 93 10:57:11 -143.755565 7.0459 BFGS: 94 10:57:11 -144.205481 7.0088 BFGS: 95 10:57:11 -144.657317 6.9690 BFGS: 96 10:57:11 -145.110624 7.2594 BFGS: 97 10:57:11 -145.565073 7.6679 BFGS: 98 10:57:11 -146.020390 8.0828 BFGS: 99 10:57:11 -146.476321 8.5035 BFGS: 100 10:57:12 -146.932615 8.9295 BFGS: 101 10:57:12 -147.389015 9.3599 BFGS: 102 10:57:12 -147.845688 9.7940 BFGS: 103 10:57:12 -148.301778 10.2305 BFGS: 104 10:57:12 -148.757167 10.6690 BFGS: 105 10:57:12 -149.211507 11.1088 BFGS: 106 10:57:12 -149.664461 11.5490 BFGS: 107 10:57:12 -150.115675 11.9885 BFGS: 108 10:57:12 -150.564777 12.4264 BFGS: 109 10:57:13 -151.011380 12.8617 BFGS: 110 10:57:13 -151.455078 13.2934 BFGS: 111 10:57:13 -151.895446 13.7206 BFGS: 112 10:57:13 -152.332043 14.1423 BFGS: 113 10:57:13 -152.764411 14.5575 BFGS: 114 10:57:13 -153.192077 14.9652 BFGS: 115 10:57:13 -153.614555 15.3644 BFGS: 116 10:57:14 -154.031345 15.7542 BFGS: 117 10:57:14 -154.441939 16.1333 BFGS: 118 10:57:14 -154.845922 16.5009 BFGS: 119 10:57:14 -155.242632 16.8558 BFGS: 120 10:57:14 -155.631609 17.1969 BFGS: 121 10:57:14 -156.012345 17.5233 BFGS: 122 10:57:15 -156.384464 17.8340 BFGS: 123 10:57:15 -156.747502 18.1271 BFGS: 124 10:57:15 -157.100992 18.4021 BFGS: 125 10:57:16 -157.444869 18.6549 BFGS: 126 10:57:16 -157.778623 18.8873 BFGS: 127 10:57:16 -158.101929 19.0943 BFGS: 128 10:57:17 -158.414650 19.2757 BFGS: 129 10:57:17 -158.716867 19.4289 BFGS: 130 10:57:18 -159.008909 19.5504 BFGS: 131 10:57:18 -159.291755 19.6364 BFGS: 132 10:57:19 -159.565845 19.6830 BFGS: 133 10:57:19 -159.833122 19.6830 BFGS: 134 10:57:19 -160.096020 19.6295 BFGS: 135 10:57:19 -160.358028 19.5127 BFGS: 136 10:57:20 -160.624090 19.3200 BFGS: 137 10:57:20 -160.901253 19.0347 BFGS: 138 10:57:20 -161.198833 18.6344 BFGS: 139 10:57:20 -161.530608 18.0879 BFGS: 140 10:57:21 -161.915867 17.3508 BFGS: 141 10:57:21 -162.383125 16.3572 BFGS: 142 10:57:21 -162.978326 14.9984 BFGS: 143 10:57:22 -163.776468 13.0885 BFGS: 144 10:57:22 -164.964680 10.1126 BFGS: 145 10:57:22 -166.741190 5.3678 BFGS: 146 10:57:22 -167.798202 3.9851 BFGS: 147 10:57:23 -168.337627 3.4212 BFGS: 148 10:57:23 -168.727833 2.8960 BFGS: 149 10:57:24 -169.026585 2.4024 BFGS: 150 10:57:24 -169.256875 1.9365 BFGS: 151 10:57:24 -169.430684 1.4952 BFGS: 152 10:57:24 -169.555523 1.0793 BFGS: 153 10:57:24 -169.638072 0.6881 BFGS: 154 10:57:25 -169.684587 0.6068 BFGS: 155 10:57:25 -169.701988 0.6436 BFGS: 156 10:57:26 -169.708630 0.5495 BFGS: 157 10:57:26 -169.719463 0.2230 BFGS: 158 10:57:26 -169.723015 0.1224 BFGS: 159 10:57:26 -169.724329 0.0933 BFGS: 160 10:57:27 -169.724708 0.0480 BFGS: 161 10:57:27 -169.724848 0.0108 BFGS: 162 10:57:27 -169.724867 0.0026 BFGS: 163 10:57:28 -169.724868 0.0004 BFGS: 164 10:57:28 -169.724868 0.0000 BFGS: 165 10:57:28 -169.724868 0.0000 BFGS: 166 10:57:29 -169.724868 0.0000 BFGS: 167 10:57:29 -169.724868 0.0000 Minimization converged after 167 steps. Maximum force component: 4.8511152746970425e-09 eV/Angstrom Maximum stress component: 2.0805824971182058e-10 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 = [[3.80098138e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.02506066e-17 5.49913990e-48] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.02506066e-17 5.00000000e-01] [9.27975142e-01 4.27975142e-01 2.01929238e-01] [7.20248581e-02 5.72024858e-01 2.01929238e-01] [5.72024858e-01 9.27975142e-01 2.01929238e-01] [4.27975142e-01 7.20248581e-02 2.01929238e-01] [7.20248581e-02 4.27975142e-01 2.98070762e-01] [9.27975142e-01 5.72024858e-01 2.98070762e-01] [4.27975142e-01 9.27975142e-01 2.98070762e-01] [5.72024858e-01 7.20248581e-02 2.98070762e-01] [4.27975142e-01 9.27975142e-01 7.01929238e-01] [5.72024858e-01 7.20248581e-02 7.01929238e-01] [7.20248581e-02 4.27975142e-01 7.01929238e-01] [9.27975142e-01 5.72024858e-01 7.01929238e-01] [5.72024858e-01 9.27975142e-01 7.98070762e-01] [4.27975142e-01 7.20248581e-02 7.98070762e-01] [9.27975142e-01 4.27975142e-01 7.98070762e-01] [7.20248581e-02 5.72024858e-01 7.98070762e-01] [0.00000000e+00 7.02506066e-17 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.62804944e-33 7.02506066e-17 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.625420269600624, -1.1609763561857343e-34, 6.682432540232204e-32], [-6.63669646124928e-35, 5.625420269600639, 6.137034817185037e-17], [8.96148368209095e-32, 1.4585833200787496e-16, 7.963168383379341]]) forces = [[ 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] [-4.85111527e-09 -4.85111527e-09 1.41188240e-09] [ 4.85111527e-09 4.85111527e-09 1.41188240e-09] [ 4.85111527e-09 -4.85111527e-09 1.41188240e-09] [-4.85111527e-09 4.85111527e-09 1.41188240e-09] [ 4.85111527e-09 -4.85111527e-09 -1.41188240e-09] [-4.85111527e-09 4.85111527e-09 -1.41188240e-09] [-4.85111527e-09 -4.85111527e-09 -1.41188240e-09] [ 4.85111527e-09 4.85111527e-09 -1.41188240e-09] [-4.85111527e-09 -4.85111527e-09 1.41188240e-09] [ 4.85111527e-09 4.85111527e-09 1.41188240e-09] [ 4.85111527e-09 -4.85111527e-09 1.41188240e-09] [-4.85111527e-09 4.85111527e-09 1.41188240e-09] [ 4.85111527e-09 -4.85111527e-09 -1.41188240e-09] [-4.85111527e-09 4.85111527e-09 -1.41188240e-09] [-4.85111527e-09 -4.85111527e-09 -1.41188240e-09] [ 4.85111527e-09 4.85111527e-09 -1.41188240e-09] [-2.14013953e-63 -3.48332032e-48 -1.90172655e-31] [ 2.77354633e-31 -1.79784275e-48 -9.81536284e-32] [ 3.31376444e-63 5.39352824e-48 2.94460885e-31] [-2.77354633e-31 8.98921374e-49 4.90768142e-32]] stress = [-2.08058250e-10 -2.08058250e-10 5.72081881e-11 -4.07155162e-26 2.20125104e-33 -1.19969568e-48] energy per atom = -7.07186951893025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0