element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A4BC3_oC32_63_4c_c_3c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'y5', 'y6', 'y7', 'y8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5103', '7.1145822', '1.1741569', '0.064973674', '0.24258163', '0.84931672', '0.45810172', '0.65336273', '0.7741855', '0.53286934', '0.92672688'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0.06497367 0.25 ] [0. 0.24258163 0.25 ] [0. 0.84931672 0.25 ] [0. 0.45810172 0.25 ] [0. 0.65336273 0.25 ] [0. 0.7741855 0.25 ] [0. 0.53286934 0.25 ] [0. 0.92672688 0.25 ]] spacegroup = 63 cell = [[4.5103, 0, 0], [0, 32.0889, 0], [0, 0, 5.2958]] ========================================= Step Time Energy fmax BFGS: 0 13:54:58 -224.405951 9.5823 BFGS: 1 13:54:58 -225.630406 9.6053 BFGS: 2 13:54:59 -226.840432 9.6278 BFGS: 3 13:54:59 -228.038560 9.6480 BFGS: 4 13:54:59 -229.226208 9.6739 BFGS: 5 13:55:00 -230.405457 9.6969 BFGS: 6 13:55:00 -231.575141 9.7133 BFGS: 7 13:55:00 -232.735069 9.7284 BFGS: 8 13:55:00 -233.885818 9.7467 BFGS: 9 13:55:00 -235.028628 9.7593 BFGS: 10 13:55:00 -236.161790 9.7711 BFGS: 11 13:55:00 -237.285516 9.7822 BFGS: 12 13:55:00 -238.399992 9.7906 BFGS: 13 13:55:00 -239.504785 9.7994 BFGS: 14 13:55:00 -240.600288 9.8064 BFGS: 15 13:55:00 -241.686094 9.8104 BFGS: 16 13:55:00 -242.762194 9.8128 BFGS: 17 13:55:01 -243.828609 9.8136 BFGS: 18 13:55:01 -244.885422 9.8153 BFGS: 19 13:55:01 -245.932451 9.8141 BFGS: 20 13:55:01 -246.969876 9.8101 BFGS: 21 13:55:01 -247.997871 9.8064 BFGS: 22 13:55:01 -249.016168 9.7991 BFGS: 23 13:55:01 -250.025107 9.7904 BFGS: 24 13:55:01 -251.025042 9.7803 BFGS: 25 13:55:01 -252.015729 9.7677 BFGS: 26 13:55:01 -252.997252 9.7534 BFGS: 27 13:55:01 -253.969698 9.7372 BFGS: 28 13:55:01 -254.933160 9.7191 BFGS: 29 13:55:02 -255.887737 9.6991 BFGS: 30 13:55:02 -256.833533 9.6771 BFGS: 31 13:55:02 -257.770705 9.6547 BFGS: 32 13:55:02 -258.699504 9.6288 BFGS: 33 13:55:02 -259.619987 9.6065 BFGS: 34 13:55:02 -260.531827 9.5765 BFGS: 35 13:55:02 -261.435523 9.5450 BFGS: 36 13:55:02 -262.331261 9.5114 BFGS: 37 13:55:03 -263.219321 9.4758 BFGS: 38 13:55:03 -264.100150 9.4371 BFGS: 39 13:55:03 -264.973399 9.3969 BFGS: 40 13:55:03 -265.839511 9.3537 BFGS: 41 13:55:04 -266.698481 9.3089 BFGS: 42 13:55:04 -267.551106 9.2613 BFGS: 43 13:55:04 -268.397179 9.2110 BFGS: 44 13:55:04 -269.236476 9.1610 BFGS: 45 13:55:05 -270.069051 9.1086 BFGS: 46 13:55:05 -270.895223 9.0512 BFGS: 47 13:55:05 -271.715064 8.9966 BFGS: 48 13:55:06 -272.528274 8.9388 BFGS: 49 13:55:06 -273.335239 8.8759 BFGS: 50 13:55:07 -274.136077 8.8079 BFGS: 51 13:55:07 -274.931018 8.7373 BFGS: 52 13:55:07 -275.720347 8.6652 BFGS: 53 13:55:08 -276.505111 8.5892 BFGS: 54 13:55:08 -277.284679 8.5147 BFGS: 55 13:55:08 -278.058762 8.4332 BFGS: 56 13:55:09 -278.827981 8.3490 BFGS: 57 13:55:09 -279.592753 8.2619 BFGS: 58 13:55:09 -280.353051 8.1734 BFGS: 59 13:55:10 -281.109702 8.0808 BFGS: 60 13:55:10 -281.863148 7.9862 BFGS: 61 13:55:10 -282.613157 7.8897 BFGS: 62 13:55:10 -283.359558 7.7882 BFGS: 63 13:55:11 -284.102801 7.6838 BFGS: 64 13:55:11 -284.843897 7.5899 BFGS: 65 13:55:11 -285.582214 7.4841 BFGS: 66 13:55:11 -286.318388 7.3711 BFGS: 67 13:55:12 -287.053157 7.2576 BFGS: 68 13:55:12 -287.787132 7.1419 BFGS: 69 13:55:12 -288.513179 7.0224 BFGS: 70 13:55:13 -289.228946 6.9011 BFGS: 71 13:55:13 -289.935033 6.7797 BFGS: 72 13:55:13 -290.631892 6.6572 BFGS: 73 13:55:14 -291.320360 6.5369 BFGS: 74 13:55:14 -292.001449 6.4150 BFGS: 75 13:55:14 -292.675805 6.2920 BFGS: 76 13:55:15 -293.344392 6.1700 BFGS: 77 13:55:15 -294.007812 6.0481 BFGS: 78 13:55:15 -294.667360 6.0043 BFGS: 79 13:55:16 -295.323644 5.9685 BFGS: 80 13:55:16 -295.977842 5.9337 BFGS: 81 13:55:17 -296.631218 5.9014 BFGS: 82 13:55:17 -297.284674 5.8691 BFGS: 83 13:55:17 -297.939070 5.8378 BFGS: 84 13:55:18 -298.597629 5.8143 BFGS: 85 13:55:18 -299.259662 5.7841 BFGS: 86 13:55:18 -299.925616 5.7564 BFGS: 87 13:55:18 -300.596691 5.7282 BFGS: 88 13:55:19 -301.274255 5.7063 BFGS: 89 13:55:19 -301.960631 5.6849 BFGS: 90 13:55:19 -302.657197 5.6649 BFGS: 91 13:55:20 -303.366783 5.6479 BFGS: 92 13:55:20 -304.093223 5.6332 BFGS: 93 13:55:20 -304.839718 5.6241 BFGS: 94 13:55:21 -305.610860 5.6190 BFGS: 95 13:55:21 -306.412232 5.6196 BFGS: 96 13:55:21 -307.250993 5.6265 BFGS: 97 13:55:22 -308.135693 5.6424 BFGS: 98 13:55:22 -309.076904 5.6634 BFGS: 99 13:55:22 -310.087419 5.6968 BFGS: 100 13:55:22 -311.182297 5.7331 BFGS: 101 13:55:23 -312.379198 5.7755 BFGS: 102 13:55:23 -313.699106 5.8223 BFGS: 103 13:55:23 -315.166256 5.8710 BFGS: 104 13:55:24 -316.809042 5.9184 BFGS: 105 13:55:24 -318.660172 5.9706 BFGS: 106 13:55:24 -320.750936 5.9903 BFGS: 107 13:55:25 -323.138126 6.2690 BFGS: 108 13:55:25 -325.770555 6.5706 BFGS: 109 13:55:25 -328.515762 6.7854 BFGS: 110 13:55:26 -331.362559 6.8959 BFGS: 111 13:55:26 -334.305554 6.9003 BFGS: 112 13:55:26 -337.131236 6.8340 BFGS: 113 13:55:27 -339.801656 6.7626 BFGS: 114 13:55:27 -342.375550 6.6974 BFGS: 115 13:55:27 -344.921793 6.6035 BFGS: 116 13:55:27 -347.482086 6.4438 BFGS: 117 13:55:28 -350.301926 6.4346 BFGS: 118 13:55:28 -352.687969 6.8165 BFGS: 119 13:55:29 -355.067600 7.4041 BFGS: 120 13:55:29 -357.423705 7.9720 BFGS: 121 13:55:29 -359.737456 8.5058 BFGS: 122 13:55:29 -361.990434 8.9965 BFGS: 123 13:55:29 -364.167504 9.4341 BFGS: 124 13:55:30 -366.177631 9.7999 BFGS: 125 13:55:30 -367.935822 10.0740 BFGS: 126 13:55:31 -369.461926 10.2677 BFGS: 127 13:55:31 -370.779299 10.3830 BFGS: 128 13:55:31 -371.913354 10.4332 BFGS: 129 13:55:31 -372.888275 10.4162 BFGS: 130 13:55:32 -373.726481 10.3495 BFGS: 131 13:55:32 -374.452890 10.2295 BFGS: 132 13:55:32 -375.085077 10.0821 BFGS: 133 13:55:32 -375.645718 9.8798 BFGS: 134 13:55:32 -376.143127 9.6878 BFGS: 135 13:55:33 -376.599977 9.4150 BFGS: 136 13:55:33 -377.015474 9.1858 BFGS: 137 13:55:33 -377.407286 8.8946 BFGS: 138 13:55:33 -377.778228 8.6193 BFGS: 139 13:55:33 -378.138009 8.3222 BFGS: 140 13:55:34 -378.490265 8.0232 BFGS: 141 13:55:34 -378.839362 7.7192 BFGS: 142 13:55:34 -379.187508 7.4085 BFGS: 143 13:55:35 -379.537371 7.0996 BFGS: 144 13:55:35 -379.889806 6.7842 BFGS: 145 13:55:35 -380.246560 6.7466 BFGS: 146 13:55:35 -380.608293 6.7738 BFGS: 147 13:55:35 -380.975714 6.8001 BFGS: 148 13:55:36 -381.348991 6.8229 BFGS: 149 13:55:36 -381.728495 6.8428 BFGS: 150 13:55:37 -382.114310 6.8623 BFGS: 151 13:55:37 -382.506374 6.8747 BFGS: 152 13:55:37 -382.904440 6.8825 BFGS: 153 13:55:38 -383.308309 6.8850 BFGS: 154 13:55:38 -383.717602 6.8816 BFGS: 155 13:55:38 -384.132058 6.8754 BFGS: 156 13:55:38 -384.550861 6.8578 BFGS: 157 13:55:38 -384.973795 6.8320 BFGS: 158 13:55:38 -385.398368 6.7974 BFGS: 159 13:55:39 -385.805277 6.7550 BFGS: 160 13:55:39 -386.195437 6.7050 BFGS: 161 13:55:39 -386.569710 6.6472 BFGS: 162 13:55:39 -386.928914 6.5875 BFGS: 163 13:55:39 -387.274492 6.5162 BFGS: 164 13:55:40 -387.605878 6.4366 BFGS: 165 13:55:40 -387.924994 6.3507 BFGS: 166 13:55:41 -388.232336 6.2568 BFGS: 167 13:55:41 -388.528628 6.1563 BFGS: 168 13:55:41 -388.814220 6.0478 BFGS: 169 13:55:42 -389.089904 5.9335 BFGS: 170 13:55:42 -389.355754 5.8123 BFGS: 171 13:55:42 -389.612528 5.6841 BFGS: 172 13:55:43 -389.860497 5.5483 BFGS: 173 13:55:43 -390.099805 5.4095 BFGS: 174 13:55:43 -390.330672 5.2600 BFGS: 175 13:55:44 -390.553166 5.1017 BFGS: 176 13:55:44 -390.767267 4.9354 BFGS: 177 13:55:44 -390.972999 4.7609 BFGS: 178 13:55:44 -391.170166 4.5768 BFGS: 179 13:55:45 -391.358163 4.3859 BFGS: 180 13:55:45 -391.537891 4.1909 BFGS: 181 13:55:46 -391.708513 3.9819 BFGS: 182 13:55:46 -391.870134 3.7631 BFGS: 183 13:55:46 -392.021037 3.5350 BFGS: 184 13:55:47 -392.159498 3.3008 BFGS: 185 13:55:47 -392.285697 3.0611 BFGS: 186 13:55:47 -392.400257 2.8236 BFGS: 187 13:55:47 -392.502847 2.5711 BFGS: 188 13:55:47 -392.593342 2.3126 BFGS: 189 13:55:48 -392.671937 2.0456 BFGS: 190 13:55:48 -392.738550 1.7688 BFGS: 191 13:55:48 -392.793208 1.4827 BFGS: 192 13:55:48 -392.836002 1.1865 BFGS: 193 13:55:48 -392.867167 0.8775 BFGS: 194 13:55:49 -392.887522 0.6086 BFGS: 195 13:55:49 -392.898645 0.5811 BFGS: 196 13:55:49 -392.909278 0.5381 BFGS: 197 13:55:50 -392.929950 0.4495 BFGS: 198 13:55:50 -392.944877 0.3645 BFGS: 199 13:55:50 -392.956734 0.2898 BFGS: 200 13:55:50 -392.965380 0.2856 BFGS: 201 13:55:51 -392.970344 0.2493 BFGS: 202 13:55:51 -392.971515 0.1984 BFGS: 203 13:55:51 -392.972298 0.1335 BFGS: 204 13:55:51 -392.973163 0.0552 BFGS: 205 13:55:52 -392.973501 0.0448 BFGS: 206 13:55:52 -392.973591 0.0257 BFGS: 207 13:55:52 -392.973637 0.0150 BFGS: 208 13:55:52 -392.973655 0.0069 BFGS: 209 13:55:53 -392.973661 0.0046 BFGS: 210 13:55:53 -392.973663 0.0022 BFGS: 211 13:55:53 -392.973663 0.0009 BFGS: 212 13:55:53 -392.973663 0.0003 BFGS: 213 13:55:53 -392.973663 0.0000 BFGS: 214 13:55:53 -392.973663 0.0000 BFGS: 215 13:55:54 -392.973663 0.0000 BFGS: 216 13:55:54 -392.973663 0.0000 BFGS: 217 13:55:54 -392.973663 0.0000 BFGS: 218 13:55:54 -392.973663 0.0000 BFGS: 219 13:55:55 -392.973663 0.0000 BFGS: 220 13:55:55 -392.973663 0.0000 BFGS: 221 13:55:55 -392.973663 0.0000 Minimization converged after 221 steps. Maximum force component: 7.737521598875158e-09 eV/Angstrom Maximum stress component: 1.5615752249095616e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 6.08497364e-02 2.50000000e-01] [0.00000000e+00 9.39150264e-01 7.50000000e-01] [5.00000000e-01 5.60849736e-01 2.50000000e-01] [5.00000000e-01 4.39150264e-01 7.50000000e-01] [0.00000000e+00 2.49832779e-01 2.50000000e-01] [0.00000000e+00 7.50167221e-01 7.50000000e-01] [5.00000000e-01 7.49832779e-01 2.50000000e-01] [5.00000000e-01 2.50167221e-01 7.50000000e-01] [3.47740570e-35 9.09972152e-01 2.50000000e-01] [2.25401070e-35 9.00278477e-02 7.50000000e-01] [5.00000000e-01 4.09972152e-01 2.50000000e-01] [5.00000000e-01 5.90027848e-01 7.50000000e-01] [0.00000000e+00 4.39603869e-01 2.50000000e-01] [1.38396566e-35 5.60396131e-01 7.50000000e-01] [5.00000000e-01 9.39603869e-01 2.50000000e-01] [5.00000000e-01 6.03961309e-02 7.50000000e-01] [0.00000000e+00 6.51925594e-01 2.50000000e-01] [1.80791031e-35 3.48074406e-01 7.50000000e-01] [5.00000000e-01 1.51925594e-01 2.50000000e-01] [5.00000000e-01 8.48074406e-01 7.50000000e-01] [0.00000000e+00 7.82594067e-01 2.50000000e-01] [6.13093629e-36 2.17405933e-01 7.50000000e-01] [5.00000000e-01 2.82594067e-01 2.50000000e-01] [5.00000000e-01 7.17405933e-01 7.50000000e-01] [0.00000000e+00 5.25124006e-01 2.50000000e-01] [0.00000000e+00 4.74875994e-01 7.50000000e-01] [5.00000000e-01 2.51240057e-02 2.50000000e-01] [5.00000000e-01 9.74875994e-01 7.50000000e-01] [1.31721488e-35 9.80620123e-01 2.50000000e-01] [0.00000000e+00 1.93798769e-02 7.50000000e-01] [5.00000000e-01 4.80620123e-01 2.50000000e-01] [5.00000000e-01 5.19379877e-01 7.50000000e-01]] cellpar = Cell([[3.9572705407327926, -2.3363742511313456e-34, 0.0], [-1.6161761528950023e-33, 29.909023782789856, 0.0], [0.0, 0.0, 3.9704537814730103]]) forces = [[-8.96306733e-44 1.65870901e-09 -3.91516971e-31] [ 8.96306733e-44 -1.65870901e-09 3.91516971e-31] [-8.96306733e-44 1.65870901e-09 0.00000000e+00] [ 8.96306733e-44 -1.65870901e-09 0.00000000e+00] [ 7.51539526e-44 -1.39080220e-09 -7.83033941e-31] [-7.51539526e-44 1.39080220e-09 7.83033941e-31] [-2.19497064e-31 -1.39080220e-09 -3.91516971e-31] [-7.51539526e-44 1.39080220e-09 7.83033941e-31] [-4.07167509e-43 7.53505903e-09 3.91516971e-31] [ 4.07167509e-43 -7.53505903e-09 -3.91516971e-31] [ 1.95108501e-31 7.53505903e-09 7.83033941e-31] [ 4.07167509e-43 -7.53505903e-09 -7.83033941e-31] [ 4.18107859e-43 -7.73752160e-09 3.91516971e-31] [-9.75542507e-32 7.73752160e-09 -3.91516971e-31] [ 4.18107859e-43 -7.73752160e-09 7.83033941e-31] [-4.18107859e-43 7.73752160e-09 -7.83033941e-31] [-3.90217003e-31 3.53782173e-09 -3.91516971e-31] [ 3.90217003e-31 -3.53782173e-09 3.91516971e-31] [-3.90217003e-31 3.53782173e-09 0.00000000e+00] [ 4.87771253e-31 -3.53782173e-09 0.00000000e+00] [ 1.95108501e-31 -9.20817603e-10 7.83033941e-31] [-3.90217003e-31 9.20817603e-10 -7.83033941e-31] [ 4.97576739e-44 -9.20817603e-10 7.83033941e-31] [-7.80434005e-31 9.20817603e-10 -7.83033941e-31] [-1.69768913e-43 3.14175064e-09 7.83033941e-31] [ 1.69768913e-43 -3.14175064e-09 -7.83033941e-31] [-1.69768913e-43 3.14175064e-09 7.83033941e-31] [ 1.69768913e-43 -3.14175064e-09 -7.83033941e-31] [-3.90217003e-31 4.64995579e-10 0.00000000e+00] [ 1.95108501e-31 -4.64995579e-10 0.00000000e+00] [-7.80434005e-31 4.64995579e-10 0.00000000e+00] [ 2.51266899e-44 -4.64995579e-10 0.00000000e+00]] stress = [ 1.56157522e-10 -4.77716101e-11 7.35670119e-11 0.00000000e+00 0.00000000e+00 1.55896527e-43] energy per atom = -12.280426983502833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0