element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: AB2C_oC32_36_2a_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6922', '4.444461', '2.9425003', '0.34436713', '0.51460596', '0.50970463', '0.73738626', '0.30857604', '0.018878595', '0.1468182', '0.24536963', '0.99871443', '0.99352694', '0.83927993', '0.28385667', '0.86924352', '0.94997632', '0.27947947', '0.21470962'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'I', 'Li', 'Li'] representative atom coordinates = [[0. 0.34436713 0.51460596] [0. 0.50970463 0.73738626] [0. 0.30857604 0.0188786 ] [0. 0.1468182 0.24536963] [0. 0.99871443 0.99352694] [0. 0.83927993 0.28385667] [0. 0.86924352 0.94997632] [0. 0.27947947 0.21470962]] spacegroup = 36 cell = [[4.6922, 0, 0], [0, 20.8543, 0], [0, 0, 13.8068]] ========================================= Step Time Energy fmax BFGS: 0 14:11:55 -136.215513 4.9446 BFGS: 1 14:11:56 -137.108289 4.9597 BFGS: 2 14:11:56 -137.978910 4.9710 BFGS: 3 14:11:56 -138.830862 4.9787 BFGS: 4 14:11:56 -139.666160 4.9817 BFGS: 5 14:11:56 -140.486056 4.9810 BFGS: 6 14:11:56 -141.291429 4.9774 BFGS: 7 14:11:56 -142.082842 4.9720 BFGS: 8 14:11:56 -142.860946 4.9638 BFGS: 9 14:11:56 -143.625973 4.9548 BFGS: 10 14:11:56 -144.378096 4.9434 BFGS: 11 14:11:57 -145.117537 4.9291 BFGS: 12 14:11:57 -145.844557 4.9127 BFGS: 13 14:11:57 -146.559392 4.8944 BFGS: 14 14:11:57 -147.262155 4.8743 BFGS: 15 14:11:57 -147.953192 4.8527 BFGS: 16 14:11:57 -148.632564 4.8290 BFGS: 17 14:11:57 -149.300612 4.8054 BFGS: 18 14:11:57 -149.957449 4.7787 BFGS: 19 14:11:58 -150.603401 4.7513 BFGS: 20 14:11:58 -151.238730 4.7212 BFGS: 21 14:11:58 -151.863758 4.6897 BFGS: 22 14:11:58 -152.478825 4.6574 BFGS: 23 14:11:58 -153.084307 4.6249 BFGS: 24 14:11:59 -153.680734 4.5898 BFGS: 25 14:11:59 -154.268598 4.5531 BFGS: 26 14:11:59 -154.848018 4.5154 BFGS: 27 14:11:59 -155.419486 4.4788 BFGS: 28 14:11:59 -155.983164 4.4400 BFGS: 29 14:11:59 -156.539482 4.4027 BFGS: 30 14:11:59 -157.088708 4.3623 BFGS: 31 14:11:59 -157.631532 4.3205 BFGS: 32 14:11:59 -158.167890 4.2774 BFGS: 33 14:11:59 -158.698245 4.2349 BFGS: 34 14:11:59 -159.223111 4.1936 BFGS: 35 14:12:00 -159.742559 4.1492 BFGS: 36 14:12:00 -160.256848 4.1042 BFGS: 37 14:12:00 -160.766309 4.0582 BFGS: 38 14:12:00 -161.271120 4.0129 BFGS: 39 14:12:00 -161.771676 3.9684 BFGS: 40 14:12:00 -162.267812 3.9239 BFGS: 41 14:12:00 -162.759465 3.8789 BFGS: 42 14:12:00 -163.246755 3.8317 BFGS: 43 14:12:00 -163.729769 3.7839 BFGS: 44 14:12:00 -164.208427 3.7371 BFGS: 45 14:12:01 -164.682674 3.6893 BFGS: 46 14:12:01 -165.152538 3.6411 BFGS: 47 14:12:01 -165.617736 3.5929 BFGS: 48 14:12:01 -166.078092 3.5463 BFGS: 49 14:12:01 -166.533681 3.5031 BFGS: 50 14:12:01 -166.983606 3.4553 BFGS: 51 14:12:02 -167.427808 3.4073 BFGS: 52 14:12:02 -167.866191 3.3598 BFGS: 53 14:12:02 -168.298994 3.3137 BFGS: 54 14:12:02 -168.725233 3.2674 BFGS: 55 14:12:02 -169.144458 3.2200 BFGS: 56 14:12:03 -169.556316 3.1736 BFGS: 57 14:12:03 -169.960877 3.1282 BFGS: 58 14:12:03 -170.357925 3.0817 BFGS: 59 14:12:03 -170.747228 3.0349 BFGS: 60 14:12:03 -171.128871 2.9897 BFGS: 61 14:12:03 -171.502950 2.9437 BFGS: 62 14:12:03 -171.869596 2.8971 BFGS: 63 14:12:03 -172.229188 2.8513 BFGS: 64 14:12:03 -172.582047 2.8048 BFGS: 65 14:12:03 -172.928642 2.7579 BFGS: 66 14:12:04 -173.269652 2.7143 BFGS: 67 14:12:04 -173.605577 2.6686 BFGS: 68 14:12:04 -173.936836 2.6205 BFGS: 69 14:12:04 -174.264175 2.5735 BFGS: 70 14:12:04 -174.588126 2.5253 BFGS: 71 14:12:04 -174.909263 2.4761 BFGS: 72 14:12:04 -175.228073 2.4261 BFGS: 73 14:12:05 -175.545036 2.3731 BFGS: 74 14:12:05 -175.860611 2.3185 BFGS: 75 14:12:05 -176.175217 2.2622 BFGS: 76 14:12:05 -176.489265 2.2048 BFGS: 77 14:12:05 -176.803101 2.1445 BFGS: 78 14:12:05 -177.117045 2.0819 BFGS: 79 14:12:05 -177.431282 2.0174 BFGS: 80 14:12:05 -177.746017 1.9500 BFGS: 81 14:12:05 -178.061397 1.8799 BFGS: 82 14:12:06 -178.377540 1.8052 BFGS: 83 14:12:06 -178.694616 1.8567 BFGS: 84 14:12:06 -179.012552 1.9086 BFGS: 85 14:12:06 -179.331405 1.9613 BFGS: 86 14:12:06 -179.651178 2.0131 BFGS: 87 14:12:06 -179.971846 2.0620 BFGS: 88 14:12:06 -180.293390 2.1133 BFGS: 89 14:12:07 -180.615723 2.1627 BFGS: 90 14:12:07 -180.938646 2.2137 BFGS: 91 14:12:07 -181.262080 2.2628 BFGS: 92 14:12:07 -181.585849 2.3148 BFGS: 93 14:12:08 -181.909788 2.3663 BFGS: 94 14:12:08 -182.233887 2.4181 BFGS: 95 14:12:08 -182.557623 2.5074 BFGS: 96 14:12:08 -182.880925 2.6057 BFGS: 97 14:12:08 -183.203679 2.6994 BFGS: 98 14:12:09 -183.525702 2.7917 BFGS: 99 14:12:09 -183.847069 2.8827 BFGS: 100 14:12:09 -184.167611 2.9693 BFGS: 101 14:12:09 -184.487280 3.0543 BFGS: 102 14:12:09 -184.805903 3.1353 BFGS: 103 14:12:09 -185.123291 3.2131 BFGS: 104 14:12:09 -185.439757 3.2860 BFGS: 105 14:12:09 -185.754743 3.3577 BFGS: 106 14:12:09 -186.068139 3.4257 BFGS: 107 14:12:09 -186.380104 3.4892 BFGS: 108 14:12:09 -186.690564 3.5490 BFGS: 109 14:12:10 -186.999530 3.6035 BFGS: 110 14:12:10 -187.307084 3.6534 BFGS: 111 14:12:10 -187.613678 3.6973 BFGS: 112 14:12:10 -187.920296 3.7346 BFGS: 113 14:12:10 -188.229089 3.7621 BFGS: 114 14:12:10 -188.544068 3.7764 BFGS: 115 14:12:11 -188.872550 3.7708 BFGS: 116 14:12:11 -189.219225 3.7413 BFGS: 117 14:12:11 -189.517152 3.6837 BFGS: 118 14:12:11 -189.793828 3.6021 BFGS: 119 14:12:11 -190.062836 3.4973 BFGS: 120 14:12:11 -190.329332 3.3871 BFGS: 121 14:12:11 -190.594603 3.3296 BFGS: 122 14:12:11 -190.857821 3.2462 BFGS: 123 14:12:12 -191.117793 3.1427 BFGS: 124 14:12:12 -191.372992 3.0249 BFGS: 125 14:12:12 -191.621957 2.8920 BFGS: 126 14:12:12 -191.863102 2.7486 BFGS: 127 14:12:12 -192.095285 2.5997 BFGS: 128 14:12:12 -192.317635 2.4438 BFGS: 129 14:12:12 -192.529156 2.2819 BFGS: 130 14:12:12 -192.729004 2.1165 BFGS: 131 14:12:12 -192.916801 1.9493 BFGS: 132 14:12:12 -193.091960 1.7811 BFGS: 133 14:12:13 -193.254566 1.6131 BFGS: 134 14:12:13 -193.404290 1.4450 BFGS: 135 14:12:13 -193.540850 1.2778 BFGS: 136 14:12:13 -193.664469 1.1127 BFGS: 137 14:12:13 -193.775273 0.9491 BFGS: 138 14:12:13 -193.873436 0.7889 BFGS: 139 14:12:13 -193.959428 0.6307 BFGS: 140 14:12:13 -194.033735 0.4754 BFGS: 141 14:12:13 -194.097655 0.4111 BFGS: 142 14:12:13 -194.149817 0.5749 BFGS: 143 14:12:13 -194.193696 0.7160 BFGS: 144 14:12:13 -194.235604 0.8351 BFGS: 145 14:12:13 -194.280344 0.9570 BFGS: 146 14:12:13 -194.330913 1.0607 BFGS: 147 14:12:14 -194.388363 1.1476 BFGS: 148 14:12:14 -194.452602 1.2191 BFGS: 149 14:12:14 -194.522636 1.2785 BFGS: 150 14:12:14 -194.597781 1.3254 BFGS: 151 14:12:14 -194.677244 1.3603 BFGS: 152 14:12:14 -194.760568 1.3818 BFGS: 153 14:12:14 -194.847721 1.3866 BFGS: 154 14:12:14 -194.939286 1.3739 BFGS: 155 14:12:14 -195.033156 1.3304 BFGS: 156 14:12:14 -195.127984 1.2530 BFGS: 157 14:12:14 -195.226873 1.1417 BFGS: 158 14:12:14 -195.332680 0.9934 BFGS: 159 14:12:15 -195.434609 0.8343 BFGS: 160 14:12:15 -195.533659 0.8503 BFGS: 161 14:12:15 -195.633454 0.9247 BFGS: 162 14:12:15 -195.735592 0.9900 BFGS: 163 14:12:15 -195.841269 1.0454 BFGS: 164 14:12:15 -195.951275 1.0901 BFGS: 165 14:12:15 -196.066246 1.1231 BFGS: 166 14:12:15 -196.186709 1.1435 BFGS: 167 14:12:15 -196.313092 1.1531 BFGS: 168 14:12:16 -196.445542 1.1482 BFGS: 169 14:12:16 -196.583405 1.1310 BFGS: 170 14:12:16 -196.719672 1.1018 BFGS: 171 14:12:16 -196.850539 1.0645 BFGS: 172 14:12:16 -196.976335 1.1501 BFGS: 173 14:12:16 -197.098649 1.2337 BFGS: 174 14:12:16 -197.217257 1.2958 BFGS: 175 14:12:16 -197.332166 1.3417 BFGS: 176 14:12:16 -197.444253 1.3656 BFGS: 177 14:12:16 -197.552219 1.3666 BFGS: 178 14:12:17 -197.656919 1.3405 BFGS: 179 14:12:17 -197.756737 1.2861 BFGS: 180 14:12:17 -197.852481 1.2029 BFGS: 181 14:12:17 -197.942273 1.0857 BFGS: 182 14:12:17 -198.025370 0.9382 BFGS: 183 14:12:17 -198.100349 0.7659 BFGS: 184 14:12:18 -198.165745 0.5731 BFGS: 185 14:12:18 -198.221234 0.6016 BFGS: 186 14:12:18 -198.267980 0.6582 BFGS: 187 14:12:18 -198.308502 0.6776 BFGS: 188 14:12:18 -198.347998 0.6451 BFGS: 189 14:12:18 -198.390466 0.5379 BFGS: 190 14:12:18 -198.424443 0.4001 BFGS: 191 14:12:18 -198.456147 0.3800 BFGS: 192 14:12:18 -198.485098 0.3445 BFGS: 193 14:12:18 -198.510510 0.2764 BFGS: 194 14:12:19 -198.525367 0.2603 BFGS: 195 14:12:19 -198.534553 0.2419 BFGS: 196 14:12:19 -198.545031 0.1445 BFGS: 197 14:12:19 -198.550511 0.0681 BFGS: 198 14:12:19 -198.552979 0.0649 BFGS: 199 14:12:19 -198.554958 0.0836 BFGS: 200 14:12:19 -198.556102 0.0975 BFGS: 201 14:12:19 -198.557256 0.0999 BFGS: 202 14:12:20 -198.558571 0.0908 BFGS: 203 14:12:20 -198.560012 0.0696 BFGS: 204 14:12:20 -198.561077 0.0428 BFGS: 205 14:12:20 -198.561544 0.0288 BFGS: 206 14:12:20 -198.561714 0.0258 BFGS: 207 14:12:20 -198.561812 0.0201 BFGS: 208 14:12:20 -198.561875 0.0126 BFGS: 209 14:12:20 -198.561898 0.0070 BFGS: 210 14:12:20 -198.561905 0.0037 BFGS: 211 14:12:20 -198.561907 0.0021 BFGS: 212 14:12:20 -198.561909 0.0017 BFGS: 213 14:12:20 -198.561910 0.0015 BFGS: 214 14:12:21 -198.561910 0.0013 BFGS: 215 14:12:21 -198.561910 0.0012 BFGS: 216 14:12:21 -198.561911 0.0012 BFGS: 217 14:12:21 -198.561911 0.0012 BFGS: 218 14:12:21 -198.561911 0.0012 BFGS: 219 14:12:21 -198.561911 0.0011 BFGS: 220 14:12:21 -198.561911 0.0010 BFGS: 221 14:12:21 -198.561911 0.0007 BFGS: 222 14:12:21 -198.561911 0.0005 BFGS: 223 14:12:21 -198.561912 0.0003 BFGS: 224 14:12:21 -198.561912 0.0002 BFGS: 225 14:12:21 -198.561912 0.0001 BFGS: 226 14:12:21 -198.561912 0.0001 BFGS: 227 14:12:22 -198.561912 0.0001 BFGS: 228 14:12:22 -198.561912 0.0001 BFGS: 229 14:12:22 -198.561912 0.0000 BFGS: 230 14:12:22 -198.561912 0.0000 BFGS: 231 14:12:22 -198.561912 0.0000 BFGS: 232 14:12:22 -198.561912 0.0000 BFGS: 233 14:12:22 -198.561912 0.0000 BFGS: 234 14:12:22 -198.561912 0.0000 BFGS: 235 14:12:22 -198.561912 0.0000 BFGS: 236 14:12:23 -198.561912 0.0000 BFGS: 237 14:12:23 -198.561912 0.0000 BFGS: 238 14:12:23 -198.561912 0.0000 BFGS: 239 14:12:23 -198.561912 0.0000 Minimization converged after 239 steps. Maximum force component: 7.33950366007812e-09 eV/Angstrom Maximum stress component: 6.004271046033967e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[7.99336159e-37 3.09589496e-01 5.08800057e-01] [0.00000000e+00 6.90410504e-01 8.80005652e-03] [5.00000000e-01 8.09589496e-01 5.08800057e-01] [5.00000000e-01 1.90410504e-01 8.80005652e-03] [0.00000000e+00 4.94120242e-01 7.92159305e-01] [5.80392623e-36 5.05879758e-01 2.92159305e-01] [5.00000000e-01 9.94120242e-01 7.92159305e-01] [5.00000000e-01 5.87975816e-03 2.92159305e-01] [3.40781437e-36 4.00199585e-01 4.53163453e-02] [0.00000000e+00 5.99800415e-01 5.45316345e-01] [5.00000000e-01 9.00199585e-01 4.53163453e-02] [5.00000000e-01 9.98004153e-02 5.45316345e-01] [5.30116217e-36 1.64955334e-01 2.46067525e-01] [0.00000000e+00 8.35044666e-01 7.46067525e-01] [5.00000000e-01 6.64955334e-01 2.46067525e-01] [5.00000000e-01 3.35044666e-01 7.46067525e-01] [2.41013076e-36 6.46157047e-03 4.92516065e-02] [0.00000000e+00 9.93538430e-01 5.49251607e-01] [5.00000000e-01 5.06461570e-01 4.92516065e-02] [5.00000000e-01 4.93538430e-01 5.49251607e-01] [0.00000000e+00 8.70303812e-01 1.61307482e-01] [0.00000000e+00 1.29696188e-01 6.61307482e-01] [5.00000000e-01 3.70303812e-01 1.61307482e-01] [5.00000000e-01 6.29696188e-01 6.61307482e-01] [0.00000000e+00 8.79470190e-01 9.45564276e-01] [3.91403639e-37 1.20529810e-01 4.45564276e-01] [5.00000000e-01 3.79470190e-01 9.45564276e-01] [5.00000000e-01 6.20529810e-01 4.45564276e-01] [3.98818907e-36 3.06657544e-01 2.09843399e-01] [0.00000000e+00 6.93342456e-01 7.09843399e-01] [5.00000000e-01 8.06657544e-01 2.09843399e-01] [5.00000000e-01 1.93342456e-01 7.09843399e-01]] cellpar = Cell([4.4899775567154725, 17.815340828511825, 12.393898857467798]) forces = [[ 0.00000000e+00 -9.52074740e-10 3.35585262e-09] [ 0.00000000e+00 9.52074740e-10 3.35585262e-09] [ 0.00000000e+00 -9.52074740e-10 3.35585262e-09] [ 0.00000000e+00 9.52074740e-10 3.35585262e-09] [-2.76716231e-32 -6.83204075e-09 5.50264895e-09] [ 0.00000000e+00 6.83204075e-09 5.50264895e-09] [-5.53432462e-32 -6.83204075e-09 5.50264895e-09] [ 0.00000000e+00 6.83204075e-09 5.50264895e-09] [ 2.76716231e-32 -3.14961594e-09 7.33950366e-09] [ 0.00000000e+00 3.14961594e-09 7.33950366e-09] [ 1.10686492e-31 -3.14961594e-09 7.33950366e-09] [ 0.00000000e+00 3.14961594e-09 7.33950366e-09] [-8.30148694e-32 4.38543095e-09 -1.20593380e-10] [ 5.53432462e-32 -4.38543095e-09 -1.20593380e-10] [ 2.76716231e-32 4.38543095e-09 -1.20593380e-10] [-4.15074347e-32 -4.38543095e-09 -1.20593380e-10] [ 2.76716231e-32 2.47174665e-09 -2.72438934e-09] [-5.53432462e-32 -2.47174665e-09 -2.72438934e-09] [ 2.76716231e-32 2.47174665e-09 -2.72438934e-09] [-5.53432462e-32 -2.47174665e-09 -2.72438934e-09] [-1.66029739e-31 -3.52106276e-09 -7.20994129e-09] [ 2.21372985e-31 3.52106276e-09 -7.20994129e-09] [-1.10686492e-31 -3.52106276e-09 -7.20994129e-09] [ 2.21372985e-31 3.52106276e-09 -7.20994129e-09] [-3.43192982e-32 1.09712199e-09 -3.43234444e-09] [ 0.00000000e+00 -1.09712199e-09 -3.43234444e-09] [ 0.00000000e+00 1.09712199e-09 -3.43234444e-09] [ 0.00000000e+00 -1.09712199e-09 -3.43234444e-09] [-1.10686492e-31 -4.03240231e-09 -2.71073664e-09] [ 1.10686492e-31 4.03240231e-09 -2.71073664e-09] [-1.10686492e-31 -4.03240231e-09 -2.71073664e-09] [ 5.53432462e-32 4.03240231e-09 -2.71073664e-09]] stress = [6.00427105e-11 4.59394800e-12 5.26471961e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.205059737818756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0