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 17:46:26 -136.215513 4.944635 BFGS: 1 17:46:27 -137.108289 4.959684 BFGS: 2 17:46:27 -137.978910 4.971021 BFGS: 3 17:46:27 -138.830862 4.978673 BFGS: 4 17:46:28 -139.666160 4.981734 BFGS: 5 17:46:28 -140.486056 4.980985 BFGS: 6 17:46:29 -141.291429 4.977394 BFGS: 7 17:46:29 -142.082842 4.971982 BFGS: 8 17:46:29 -142.860946 4.963782 BFGS: 9 17:46:30 -143.625973 4.954774 BFGS: 10 17:46:30 -144.378096 4.943354 BFGS: 11 17:46:31 -145.117537 4.929075 BFGS: 12 17:46:32 -145.844557 4.912732 BFGS: 13 17:46:32 -146.559392 4.894375 BFGS: 14 17:46:33 -147.262155 4.874253 BFGS: 15 17:46:34 -147.953192 4.852698 BFGS: 16 17:46:35 -148.632564 4.829046 BFGS: 17 17:46:35 -149.300612 4.805425 BFGS: 18 17:46:35 -149.957449 4.778674 BFGS: 19 17:46:36 -150.603401 4.751326 BFGS: 20 17:46:36 -151.238730 4.721248 BFGS: 21 17:46:37 -151.863758 4.689732 BFGS: 22 17:46:37 -152.478825 4.657404 BFGS: 23 17:46:37 -153.084307 4.624868 BFGS: 24 17:46:38 -153.680734 4.589772 BFGS: 25 17:46:39 -154.268598 4.553130 BFGS: 26 17:46:39 -154.848018 4.515419 BFGS: 27 17:46:40 -155.419486 4.478761 BFGS: 28 17:46:41 -155.983164 4.440020 BFGS: 29 17:46:42 -156.539482 4.402681 BFGS: 30 17:46:42 -157.088708 4.362307 BFGS: 31 17:46:43 -157.631532 4.320525 BFGS: 32 17:46:44 -158.167890 4.277446 BFGS: 33 17:46:44 -158.698245 4.234926 BFGS: 34 17:46:45 -159.223111 4.193563 BFGS: 35 17:46:45 -159.742559 4.149245 BFGS: 36 17:46:45 -160.256848 4.104160 BFGS: 37 17:46:46 -160.766309 4.058167 BFGS: 38 17:46:46 -161.271120 4.012919 BFGS: 39 17:46:47 -161.771676 3.968447 BFGS: 40 17:46:49 -162.267812 3.923887 BFGS: 41 17:46:50 -162.759465 3.878868 BFGS: 42 17:46:52 -163.246755 3.831658 BFGS: 43 17:46:53 -163.729769 3.783891 BFGS: 44 17:46:53 -164.208427 3.737060 BFGS: 45 17:46:53 -164.682674 3.689255 BFGS: 46 17:46:54 -165.152538 3.641118 BFGS: 47 17:46:54 -165.617736 3.592938 BFGS: 48 17:46:54 -166.078092 3.546307 BFGS: 49 17:46:54 -166.533681 3.503088 BFGS: 50 17:46:54 -166.983606 3.455323 BFGS: 51 17:46:54 -167.427808 3.407348 BFGS: 52 17:46:54 -167.866191 3.359822 BFGS: 53 17:46:54 -168.298994 3.313721 BFGS: 54 17:46:54 -168.725233 3.267368 BFGS: 55 17:46:54 -169.144458 3.220006 BFGS: 56 17:46:54 -169.556316 3.173614 BFGS: 57 17:46:54 -169.960877 3.128232 BFGS: 58 17:46:55 -170.357925 3.081744 BFGS: 59 17:46:55 -170.747228 3.034876 BFGS: 60 17:46:56 -171.128871 2.989710 BFGS: 61 17:46:56 -171.502950 2.943743 BFGS: 62 17:46:57 -171.869596 2.897128 BFGS: 63 17:46:57 -172.229188 2.851338 BFGS: 64 17:46:57 -172.582047 2.804844 BFGS: 65 17:46:57 -172.928642 2.757933 BFGS: 66 17:46:58 -173.269652 2.714346 BFGS: 67 17:46:58 -173.605577 2.668578 BFGS: 68 17:46:59 -173.936836 2.620544 BFGS: 69 17:46:59 -174.264175 2.573471 BFGS: 70 17:47:00 -174.588126 2.525345 BFGS: 71 17:47:00 -174.909263 2.476149 BFGS: 72 17:47:00 -175.228073 2.426113 BFGS: 73 17:47:01 -175.545036 2.373105 BFGS: 74 17:47:01 -175.860611 2.318548 BFGS: 75 17:47:01 -176.175217 2.262225 BFGS: 76 17:47:01 -176.489265 2.204794 BFGS: 77 17:47:02 -176.803101 2.144544 BFGS: 78 17:47:02 -177.117045 2.081864 BFGS: 79 17:47:02 -177.431282 2.017379 BFGS: 80 17:47:02 -177.746017 1.949979 BFGS: 81 17:47:02 -178.061397 1.879858 BFGS: 82 17:47:03 -178.377540 1.805155 BFGS: 83 17:47:03 -178.694616 1.856716 BFGS: 84 17:47:03 -179.012552 1.908551 BFGS: 85 17:47:04 -179.331405 1.961255 BFGS: 86 17:47:04 -179.651178 2.013053 BFGS: 87 17:47:05 -179.971846 2.062011 BFGS: 88 17:47:06 -180.293390 2.113276 BFGS: 89 17:47:06 -180.615723 2.162720 BFGS: 90 17:47:07 -180.938646 2.213699 BFGS: 91 17:47:08 -181.262080 2.262775 BFGS: 92 17:47:09 -181.585849 2.314755 BFGS: 93 17:47:10 -181.909788 2.366292 BFGS: 94 17:47:10 -182.233887 2.418116 BFGS: 95 17:47:11 -182.557623 2.507436 BFGS: 96 17:47:11 -182.880925 2.605739 BFGS: 97 17:47:12 -183.203679 2.699431 BFGS: 98 17:47:13 -183.525702 2.791716 BFGS: 99 17:47:13 -183.847069 2.882719 BFGS: 100 17:47:14 -184.167611 2.969251 BFGS: 101 17:47:15 -184.487280 3.054348 BFGS: 102 17:47:16 -184.805903 3.135285 BFGS: 103 17:47:17 -185.123291 3.213076 BFGS: 104 17:47:18 -185.439757 3.286021 BFGS: 105 17:47:18 -185.754743 3.357704 BFGS: 106 17:47:19 -186.068139 3.425691 BFGS: 107 17:47:20 -186.380104 3.489221 BFGS: 108 17:47:21 -186.690564 3.549018 BFGS: 109 17:47:21 -186.999530 3.603474 BFGS: 110 17:47:22 -187.307084 3.653364 BFGS: 111 17:47:23 -187.613678 3.697289 BFGS: 112 17:47:24 -187.920296 3.734627 BFGS: 113 17:47:25 -188.229089 3.762141 BFGS: 114 17:47:25 -188.544068 3.776435 BFGS: 115 17:47:26 -188.872550 3.770831 BFGS: 116 17:47:27 -189.219225 3.741286 BFGS: 117 17:47:28 -189.517152 3.683747 BFGS: 118 17:47:29 -189.793828 3.602141 BFGS: 119 17:47:30 -190.062836 3.497316 BFGS: 120 17:47:31 -190.329332 3.387095 BFGS: 121 17:47:32 -190.594603 3.329594 BFGS: 122 17:47:32 -190.857821 3.246235 BFGS: 123 17:47:33 -191.117793 3.142663 BFGS: 124 17:47:34 -191.372992 3.024893 BFGS: 125 17:47:35 -191.621957 2.892015 BFGS: 126 17:47:36 -191.863102 2.748632 BFGS: 127 17:47:37 -192.095285 2.599691 BFGS: 128 17:47:37 -192.317635 2.443778 BFGS: 129 17:47:38 -192.529156 2.281904 BFGS: 130 17:47:39 -192.729004 2.116474 BFGS: 131 17:47:40 -192.916801 1.949250 BFGS: 132 17:47:41 -193.091960 1.781073 BFGS: 133 17:47:42 -193.254566 1.613086 BFGS: 134 17:47:43 -193.404290 1.444954 BFGS: 135 17:47:44 -193.540850 1.277754 BFGS: 136 17:47:45 -193.664469 1.112682 BFGS: 137 17:47:46 -193.775273 0.949060 BFGS: 138 17:47:47 -193.873436 0.788946 BFGS: 139 17:47:47 -193.959428 0.630718 BFGS: 140 17:47:48 -194.033735 0.475386 BFGS: 141 17:47:49 -194.097655 0.411062 BFGS: 142 17:47:50 -194.149817 0.574878 BFGS: 143 17:47:51 -194.193696 0.715961 BFGS: 144 17:47:52 -194.235604 0.835081 BFGS: 145 17:47:52 -194.280344 0.957030 BFGS: 146 17:47:53 -194.330913 1.060706 BFGS: 147 17:47:54 -194.388363 1.147644 BFGS: 148 17:47:54 -194.452602 1.219139 BFGS: 149 17:47:55 -194.522636 1.278546 BFGS: 150 17:47:56 -194.597781 1.325390 BFGS: 151 17:47:56 -194.677244 1.360346 BFGS: 152 17:47:57 -194.760568 1.381824 BFGS: 153 17:47:57 -194.847721 1.386595 BFGS: 154 17:47:58 -194.939286 1.373928 BFGS: 155 17:47:59 -195.033156 1.330396 BFGS: 156 17:47:59 -195.127984 1.252986 BFGS: 157 17:48:00 -195.226873 1.141694 BFGS: 158 17:48:00 -195.332680 0.993415 BFGS: 159 17:48:01 -195.434609 0.834254 BFGS: 160 17:48:03 -195.533659 0.850252 BFGS: 161 17:48:04 -195.633454 0.924680 BFGS: 162 17:48:06 -195.735592 0.989950 BFGS: 163 17:48:07 -195.841269 1.045430 BFGS: 164 17:48:08 -195.951275 1.090073 BFGS: 165 17:48:09 -196.066246 1.123055 BFGS: 166 17:48:10 -196.186709 1.143484 BFGS: 167 17:48:10 -196.313092 1.153080 BFGS: 168 17:48:11 -196.445542 1.148247 BFGS: 169 17:48:11 -196.583405 1.131024 BFGS: 170 17:48:12 -196.719672 1.101771 BFGS: 171 17:48:13 -196.850539 1.064539 BFGS: 172 17:48:14 -196.976335 1.150094 BFGS: 173 17:48:14 -197.098649 1.233685 BFGS: 174 17:48:15 -197.217257 1.295837 BFGS: 175 17:48:16 -197.332166 1.341708 BFGS: 176 17:48:16 -197.444253 1.365603 BFGS: 177 17:48:17 -197.552219 1.366621 BFGS: 178 17:48:17 -197.656919 1.340485 BFGS: 179 17:48:17 -197.756737 1.286054 BFGS: 180 17:48:18 -197.852481 1.202922 BFGS: 181 17:48:18 -197.942273 1.085674 BFGS: 182 17:48:19 -198.025370 0.938240 BFGS: 183 17:48:19 -198.100349 0.765854 BFGS: 184 17:48:19 -198.165745 0.573064 BFGS: 185 17:48:20 -198.221234 0.601625 BFGS: 186 17:48:20 -198.267980 0.658234 BFGS: 187 17:48:20 -198.308502 0.677554 BFGS: 188 17:48:21 -198.347998 0.645081 BFGS: 189 17:48:21 -198.390466 0.537869 BFGS: 190 17:48:22 -198.424443 0.400095 BFGS: 191 17:48:23 -198.456147 0.379955 BFGS: 192 17:48:24 -198.485098 0.344456 BFGS: 193 17:48:24 -198.510510 0.276440 BFGS: 194 17:48:25 -198.525367 0.260300 BFGS: 195 17:48:26 -198.534553 0.241931 BFGS: 196 17:48:27 -198.545031 0.144497 BFGS: 197 17:48:27 -198.550511 0.068123 BFGS: 198 17:48:28 -198.552979 0.064878 BFGS: 199 17:48:29 -198.554958 0.083614 BFGS: 200 17:48:30 -198.556102 0.097453 BFGS: 201 17:48:31 -198.557256 0.099933 BFGS: 202 17:48:32 -198.558571 0.090775 BFGS: 203 17:48:33 -198.560012 0.069562 BFGS: 204 17:48:33 -198.561077 0.042808 BFGS: 205 17:48:34 -198.561544 0.028842 BFGS: 206 17:48:35 -198.561714 0.025819 BFGS: 207 17:48:35 -198.561812 0.020104 BFGS: 208 17:48:36 -198.561875 0.012626 BFGS: 209 17:48:36 -198.561898 0.006968 BFGS: 210 17:48:38 -198.561905 0.003738 BFGS: 211 17:48:38 -198.561907 0.002065 BFGS: 212 17:48:39 -198.561909 0.001712 BFGS: 213 17:48:39 -198.561910 0.001542 BFGS: 214 17:48:40 -198.561910 0.001319 BFGS: 215 17:48:40 -198.561910 0.001215 BFGS: 216 17:48:41 -198.561911 0.001205 BFGS: 217 17:48:41 -198.561911 0.001232 BFGS: 218 17:48:42 -198.561911 0.001222 BFGS: 219 17:48:43 -198.561911 0.001140 BFGS: 220 17:48:43 -198.561911 0.000952 BFGS: 221 17:48:44 -198.561911 0.000653 BFGS: 222 17:48:45 -198.561911 0.000516 BFGS: 223 17:48:46 -198.561912 0.000284 BFGS: 224 17:48:47 -198.561912 0.000170 BFGS: 225 17:48:47 -198.561912 0.000132 BFGS: 226 17:48:47 -198.561912 0.000095 BFGS: 227 17:48:48 -198.561912 0.000097 BFGS: 228 17:48:49 -198.561912 0.000080 BFGS: 229 17:48:49 -198.561912 0.000046 BFGS: 230 17:48:50 -198.561912 0.000018 BFGS: 231 17:48:50 -198.561912 0.000006 BFGS: 232 17:48:50 -198.561912 0.000002 BFGS: 233 17:48:51 -198.561912 0.000001 BFGS: 234 17:48:51 -198.561912 0.000000 BFGS: 235 17:48:51 -198.561912 0.000000 BFGS: 236 17:48:52 -198.561912 0.000000 BFGS: 237 17:48:52 -198.561912 0.000000 BFGS: 238 17:48:52 -198.561912 0.000000 BFGS: 239 17:48:52 -198.561912 0.000000 Minimization converged after 239 steps. Maximum force component: 7.339520499800384e-09 eV/Angstrom Maximum stress component: 6.004292178328981e-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 = [[0.00000000e+00 3.09589496e-01 5.08800057e-01] [1.22291140e-35 6.90410504e-01 8.80005652e-03] [5.00000000e-01 8.09589496e-01 5.08800057e-01] [5.00000000e-01 1.90410504e-01 8.80005652e-03] [1.60748854e-35 4.94120242e-01 7.92159305e-01] [1.90284752e-35 5.05879758e-01 2.92159305e-01] [5.00000000e-01 9.94120242e-01 7.92159305e-01] [5.00000000e-01 5.87975816e-03 2.92159305e-01] [0.00000000e+00 4.00199585e-01 4.53163453e-02] [1.63739025e-35 5.99800415e-01 5.45316345e-01] [5.00000000e-01 9.00199585e-01 4.53163453e-02] [5.00000000e-01 9.98004153e-02 5.45316345e-01] [0.00000000e+00 1.64955334e-01 2.46067525e-01] [3.11484801e-36 8.35044666e-01 7.46067525e-01] [5.00000000e-01 6.64955334e-01 2.46067525e-01] [5.00000000e-01 3.35044666e-01 7.46067525e-01] [5.17217514e-37 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] [3.55371232e-36 1.29696188e-01 6.61307482e-01] [5.00000000e-01 3.70303812e-01 1.61307482e-01] [5.00000000e-01 6.29696188e-01 6.61307482e-01] [3.81898478e-36 8.79470190e-01 9.45564276e-01] [0.00000000e+00 1.20529810e-01 4.45564276e-01] [5.00000000e-01 3.79470190e-01 9.45564276e-01] [5.00000000e-01 6.20529810e-01 4.45564276e-01] [1.89842309e-36 3.06657544e-01 2.09843399e-01] [4.54879615e-36 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, 17.81534082851183, 12.393898857467796]) forces = [[ 0.00000000e+00 -9.52045271e-10 3.35586548e-09] [ 0.00000000e+00 9.52045271e-10 3.35586548e-09] [ 0.00000000e+00 -9.52045271e-10 3.35586548e-09] [ 0.00000000e+00 9.52045271e-10 3.35586548e-09] [ 0.00000000e+00 -6.83213143e-09 5.50270924e-09] [ 0.00000000e+00 6.83213143e-09 5.50270924e-09] [ 0.00000000e+00 -6.83213143e-09 5.50270924e-09] [ 0.00000000e+00 6.83213143e-09 5.50270924e-09] [ 0.00000000e+00 -3.14962422e-09 7.33952050e-09] [ 0.00000000e+00 3.14962422e-09 7.33952050e-09] [ 0.00000000e+00 -3.14962422e-09 7.33952050e-09] [ 0.00000000e+00 3.14962422e-09 7.33952050e-09] [-5.53432462e-32 4.38540468e-09 -1.20571893e-10] [ 0.00000000e+00 -4.38540468e-09 -1.20571893e-10] [-1.10686492e-31 4.38540468e-09 -1.20571893e-10] [ 0.00000000e+00 -4.38540468e-09 -1.20571893e-10] [ 0.00000000e+00 2.47176438e-09 -2.72441636e-09] [ 0.00000000e+00 -2.47176438e-09 -2.72441636e-09] [ 0.00000000e+00 2.47176438e-09 -2.72441636e-09] [ 0.00000000e+00 -2.47176438e-09 -2.72441636e-09] [ 0.00000000e+00 -3.52105233e-09 -7.20994095e-09] [ 0.00000000e+00 3.52105233e-09 -7.20994095e-09] [ 0.00000000e+00 -3.52105233e-09 -7.20994095e-09] [ 0.00000000e+00 3.52105233e-09 -7.20994095e-09] [ 0.00000000e+00 1.09715364e-09 -3.43242207e-09] [ 0.00000000e+00 -1.09715364e-09 -3.43242207e-09] [ 0.00000000e+00 1.09715364e-09 -3.43242207e-09] [ 0.00000000e+00 -1.09715364e-09 -3.43242207e-09] [ 0.00000000e+00 -4.03242288e-09 -2.71074379e-09] [ 0.00000000e+00 4.03242288e-09 -2.71074379e-09] [ 0.00000000e+00 -4.03242288e-09 -2.71074379e-09] [ 0.00000000e+00 4.03242288e-09 -2.71074379e-09]] stress = [6.00429218e-11 4.59410535e-12 5.26472893e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.205059737818758 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0