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 17:47:33 -75.701602 4.821578 BFGS: 1 17:47:34 -76.776207 4.818169 BFGS: 2 17:47:35 -77.803749 4.788216 BFGS: 3 17:47:36 -78.766402 4.731570 BFGS: 4 17:47:37 -79.652972 4.659238 BFGS: 5 17:47:37 -80.460232 4.560209 BFGS: 6 17:47:38 -81.193525 4.449332 BFGS: 7 17:47:39 -81.864593 4.333381 BFGS: 8 17:47:41 -82.487696 4.217825 BFGS: 9 17:47:41 -83.076433 4.106279 BFGS: 10 17:47:42 -83.641990 4.000622 BFGS: 11 17:47:42 -84.193078 3.902432 BFGS: 12 17:47:43 -84.736168 3.809367 BFGS: 13 17:47:43 -85.274064 3.721997 BFGS: 14 17:47:44 -85.809347 3.656812 BFGS: 15 17:47:44 -86.343657 3.625044 BFGS: 16 17:47:45 -86.878006 3.594474 BFGS: 17 17:47:45 -87.412980 3.564673 BFGS: 18 17:47:46 -87.949178 3.538380 BFGS: 19 17:47:47 -88.486514 3.508982 BFGS: 20 17:47:47 -89.024825 3.479275 BFGS: 21 17:47:48 -89.564094 3.449953 BFGS: 22 17:47:49 -90.103947 3.418749 BFGS: 23 17:47:50 -90.644278 3.388400 BFGS: 24 17:47:51 -91.184908 3.354589 BFGS: 25 17:47:52 -91.725173 3.319069 BFGS: 26 17:47:53 -92.264766 3.283544 BFGS: 27 17:47:54 -92.803191 3.243793 BFGS: 28 17:47:55 -93.339694 3.201503 BFGS: 29 17:47:56 -93.873880 3.158258 BFGS: 30 17:47:57 -94.404709 3.110045 BFGS: 31 17:47:58 -94.931486 3.058394 BFGS: 32 17:47:59 -95.453364 3.002981 BFGS: 33 17:47:59 -95.969428 2.943472 BFGS: 34 17:48:00 -96.478692 2.879523 BFGS: 35 17:48:02 -96.980104 2.810778 BFGS: 36 17:48:03 -97.472540 2.736869 BFGS: 37 17:48:04 -97.954807 2.657420 BFGS: 38 17:48:06 -98.425643 2.572045 BFGS: 39 17:48:07 -98.883719 2.480349 BFGS: 40 17:48:08 -99.327637 2.381934 BFGS: 41 17:48:10 -99.755937 2.276397 BFGS: 42 17:48:11 -100.167095 2.163334 BFGS: 43 17:48:12 -100.559532 2.042347 BFGS: 44 17:48:14 -100.931619 1.913048 BFGS: 45 17:48:15 -101.281836 1.775303 BFGS: 46 17:48:17 -101.608751 1.633409 BFGS: 47 17:48:18 -101.910366 1.479969 BFGS: 48 17:48:19 -102.185174 1.314615 BFGS: 49 17:48:21 -102.431390 1.192707 BFGS: 50 17:48:22 -102.647873 1.071166 BFGS: 51 17:48:23 -102.833353 0.939269 BFGS: 52 17:48:24 -102.986370 0.797702 BFGS: 53 17:48:26 -103.106293 0.646731 BFGS: 54 17:48:27 -103.193541 0.487430 BFGS: 55 17:48:28 -103.249531 0.336420 BFGS: 56 17:48:30 -103.279006 0.285766 BFGS: 57 17:48:31 -103.293654 0.411791 BFGS: 58 17:48:33 -103.320341 0.546624 BFGS: 59 17:48:34 -103.354664 0.658933 BFGS: 60 17:48:36 -103.391534 0.768353 BFGS: 61 17:48:37 -103.437463 0.868329 BFGS: 62 17:48:38 -103.501144 0.989049 BFGS: 63 17:48:40 -103.591584 1.164500 BFGS: 64 17:48:41 -103.716897 1.332689 BFGS: 65 17:48:42 -103.884504 1.492857 BFGS: 66 17:48:43 -104.101626 1.643404 BFGS: 67 17:48:45 -104.375621 1.785795 BFGS: 68 17:48:46 -104.714278 1.921680 BFGS: 69 17:48:47 -105.126314 2.054449 BFGS: 70 17:48:48 -105.621618 2.185072 BFGS: 71 17:48:49 -106.210960 2.318786 BFGS: 72 17:48:50 -106.906835 2.458513 BFGS: 73 17:48:51 -107.725007 2.610038 BFGS: 74 17:48:52 -108.685118 2.779490 BFGS: 75 17:48:52 -109.812431 2.974553 BFGS: 76 17:48:53 -111.140378 3.205170 BFGS: 77 17:48:53 -112.714386 3.484512 BFGS: 78 17:48:53 -114.597587 3.830125 BFGS: 79 17:48:53 -116.879001 4.264577 BFGS: 80 17:48:53 -119.683505 4.812588 BFGS: 81 17:48:53 -123.175736 5.482829 BFGS: 82 17:48:53 -127.518505 6.190919 BFGS: 83 17:48:54 -132.553474 6.501768 BFGS: 84 17:48:54 -137.396289 6.472359 BFGS: 85 17:48:54 -139.910853 7.020864 BFGS: 86 17:48:54 -140.657862 7.186103 BFGS: 87 17:48:54 -141.122487 7.210849 BFGS: 88 17:48:54 -141.556395 7.196509 BFGS: 89 17:48:54 -141.988345 7.169856 BFGS: 90 17:48:54 -142.423796 7.138658 BFGS: 91 17:48:54 -142.864149 7.115445 BFGS: 92 17:48:54 -143.308203 7.081281 BFGS: 93 17:48:55 -143.755565 7.045937 BFGS: 94 17:48:55 -144.205481 7.008755 BFGS: 95 17:48:56 -144.657317 6.969041 BFGS: 96 17:48:56 -145.110624 7.259351 BFGS: 97 17:48:56 -145.565073 7.667876 BFGS: 98 17:48:56 -146.020390 8.082775 BFGS: 99 17:48:56 -146.476321 8.503537 BFGS: 100 17:48:56 -146.932615 8.929509 BFGS: 101 17:48:57 -147.389015 9.359944 BFGS: 102 17:48:57 -147.845688 9.794037 BFGS: 103 17:48:57 -148.301778 10.230498 BFGS: 104 17:48:58 -148.757167 10.669010 BFGS: 105 17:48:59 -149.211507 11.108829 BFGS: 106 17:49:00 -149.664461 11.548978 BFGS: 107 17:49:01 -150.115675 11.988485 BFGS: 108 17:49:02 -150.564777 12.426379 BFGS: 109 17:49:04 -151.011380 12.861686 BFGS: 110 17:49:04 -151.455078 13.293434 BFGS: 111 17:49:04 -151.895446 13.720646 BFGS: 112 17:49:05 -152.332043 14.142342 BFGS: 113 17:49:07 -152.764411 14.557537 BFGS: 114 17:49:08 -153.192077 14.965239 BFGS: 115 17:49:09 -153.614555 15.364448 BFGS: 116 17:49:11 -154.031345 15.754153 BFGS: 117 17:49:12 -154.441939 16.133330 BFGS: 118 17:49:13 -154.845922 16.500933 BFGS: 119 17:49:14 -155.242632 16.855775 BFGS: 120 17:49:16 -155.631609 17.196947 BFGS: 121 17:49:17 -156.012345 17.523269 BFGS: 122 17:49:18 -156.384464 17.834015 BFGS: 123 17:49:19 -156.747502 18.127099 BFGS: 124 17:49:19 -157.100992 18.402064 BFGS: 125 17:49:20 -157.444869 18.654948 BFGS: 126 17:49:21 -157.778623 18.887344 BFGS: 127 17:49:22 -158.101929 19.094271 BFGS: 128 17:49:23 -158.414650 19.275658 BFGS: 129 17:49:25 -158.716867 19.428888 BFGS: 130 17:49:26 -159.008909 19.550440 BFGS: 131 17:49:27 -159.291755 19.636413 BFGS: 132 17:49:28 -159.565845 19.682955 BFGS: 133 17:49:29 -159.833122 19.683047 BFGS: 134 17:49:31 -160.096020 19.629476 BFGS: 135 17:49:32 -160.358028 19.512666 BFGS: 136 17:49:32 -160.624090 19.320006 BFGS: 137 17:49:33 -160.901253 19.034715 BFGS: 138 17:49:34 -161.198833 18.634369 BFGS: 139 17:49:35 -161.530608 18.087862 BFGS: 140 17:49:36 -161.915867 17.350808 BFGS: 141 17:49:38 -162.383125 16.357159 BFGS: 142 17:49:39 -162.978326 14.998354 BFGS: 143 17:49:39 -163.776468 13.088486 BFGS: 144 17:49:40 -164.964680 10.112573 BFGS: 145 17:49:42 -166.741190 5.367810 BFGS: 146 17:49:43 -167.798202 3.985100 BFGS: 147 17:49:44 -168.337627 3.421240 BFGS: 148 17:49:45 -168.727833 2.895957 BFGS: 149 17:49:46 -169.026585 2.402395 BFGS: 150 17:49:48 -169.256875 1.936459 BFGS: 151 17:49:49 -169.430684 1.495208 BFGS: 152 17:49:50 -169.555523 1.079318 BFGS: 153 17:49:51 -169.638072 0.688068 BFGS: 154 17:49:52 -169.684587 0.606849 BFGS: 155 17:49:53 -169.701988 0.643599 BFGS: 156 17:49:54 -169.708630 0.549453 BFGS: 157 17:49:56 -169.719463 0.222974 BFGS: 158 17:49:56 -169.723015 0.122397 BFGS: 159 17:49:56 -169.724329 0.093342 BFGS: 160 17:49:56 -169.724708 0.048025 BFGS: 161 17:49:56 -169.724848 0.010820 BFGS: 162 17:49:56 -169.724867 0.002621 BFGS: 163 17:49:56 -169.724868 0.000392 BFGS: 164 17:49:57 -169.724868 0.000037 BFGS: 165 17:49:57 -169.724868 0.000002 BFGS: 166 17:49:57 -169.724868 0.000000 BFGS: 167 17:49:57 -169.724868 0.000000 Minimization converged after 167 steps. Maximum force component: 4.85114431754245e-09 eV/Angstrom Maximum stress component: 2.080580324215883e-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 = [[0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.02506066e-17 6.18653239e-48] [1.38320088e-48 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] [1.11803166e-33 7.02506066e-17 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 7.02506066e-17 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[5.625420269600633, -6.31669083479872e-35, 8.368310238513178e-32], [-3.231318735458585e-36, 5.625420269600631, -5.936887220806346e-17], [-1.9069478314635085e-32, -1.2400385838866822e-16, 7.963168383379344]]) 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] [-4.85114432e-09 -4.85114432e-09 1.41175653e-09] [ 4.85114432e-09 4.85114432e-09 1.41175653e-09] [ 4.85114432e-09 -4.85114432e-09 1.41175653e-09] [-4.85114432e-09 4.85114432e-09 1.41175653e-09] [ 4.85114432e-09 -4.85114432e-09 -1.41175653e-09] [-4.85114432e-09 4.85114432e-09 -1.41175653e-09] [-4.85114432e-09 -4.85114432e-09 -1.41175653e-09] [ 4.85114432e-09 4.85114432e-09 -1.41175653e-09] [-4.85114432e-09 -4.85114432e-09 1.41175653e-09] [ 4.85114432e-09 4.85114432e-09 1.41175653e-09] [ 4.85114432e-09 -4.85114432e-09 1.41175653e-09] [-4.85114432e-09 4.85114432e-09 1.41175653e-09] [ 4.85114432e-09 -4.85114432e-09 -1.41175653e-09] [-4.85114432e-09 4.85114432e-09 -1.41175653e-09] [-4.85114432e-09 -4.85114432e-09 -1.41175653e-09] [ 4.85114432e-09 4.85114432e-09 -1.41175653e-09] [ 2.21883706e-30 9.17079337e-48 -5.88921771e-31] [ 2.21883706e-30 -5.34962947e-48 3.43537699e-31] [ 1.41029681e-63 9.17079337e-48 -5.88921771e-31] [ 1.64534627e-63 1.06992589e-47 -6.87075399e-31]] stress = [-2.08058032e-10 -2.08058032e-10 5.72132910e-11 4.50356888e-27 -8.80500415e-33 -8.88575369e-49] energy per atom = -7.071869518930236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0