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 15:48:30 -224.405951 9.582295 BFGS: 1 15:48:30 -225.630406 9.605334 BFGS: 2 15:48:30 -226.840432 9.627775 BFGS: 3 15:48:30 -228.038560 9.647974 BFGS: 4 15:48:30 -229.226208 9.673928 BFGS: 5 15:48:30 -230.405457 9.696885 BFGS: 6 15:48:30 -231.575141 9.713267 BFGS: 7 15:48:30 -232.735069 9.728351 BFGS: 8 15:48:30 -233.885818 9.746730 BFGS: 9 15:48:30 -235.028628 9.759266 BFGS: 10 15:48:30 -236.161790 9.771111 BFGS: 11 15:48:30 -237.285516 9.782203 BFGS: 12 15:48:30 -238.399992 9.790557 BFGS: 13 15:48:30 -239.504785 9.799392 BFGS: 14 15:48:30 -240.600288 9.806449 BFGS: 15 15:48:30 -241.686094 9.810373 BFGS: 16 15:48:30 -242.762194 9.812771 BFGS: 17 15:48:30 -243.828609 9.813616 BFGS: 18 15:48:30 -244.885422 9.815269 BFGS: 19 15:48:30 -245.932451 9.814090 BFGS: 20 15:48:30 -246.969876 9.810149 BFGS: 21 15:48:30 -247.997871 9.806426 BFGS: 22 15:48:30 -249.016168 9.799133 BFGS: 23 15:48:30 -250.025107 9.790450 BFGS: 24 15:48:30 -251.025042 9.780281 BFGS: 25 15:48:30 -252.015729 9.767736 BFGS: 26 15:48:30 -252.997252 9.753371 BFGS: 27 15:48:30 -253.969698 9.737156 BFGS: 28 15:48:30 -254.933160 9.719060 BFGS: 29 15:48:30 -255.887737 9.699050 BFGS: 30 15:48:30 -256.833533 9.677095 BFGS: 31 15:48:30 -257.770705 9.654748 BFGS: 32 15:48:31 -258.699504 9.628836 BFGS: 33 15:48:31 -259.619987 9.606500 BFGS: 34 15:48:31 -260.531827 9.576489 BFGS: 35 15:48:31 -261.435523 9.544955 BFGS: 36 15:48:31 -262.331261 9.511384 BFGS: 37 15:48:31 -263.219321 9.475794 BFGS: 38 15:48:31 -264.100150 9.437119 BFGS: 39 15:48:31 -264.973399 9.396882 BFGS: 40 15:48:31 -265.839511 9.353737 BFGS: 41 15:48:31 -266.698481 9.308926 BFGS: 42 15:48:31 -267.551106 9.261350 BFGS: 43 15:48:31 -268.397179 9.210997 BFGS: 44 15:48:31 -269.236476 9.161011 BFGS: 45 15:48:31 -270.069051 9.108592 BFGS: 46 15:48:31 -270.895223 9.051212 BFGS: 47 15:48:31 -271.715064 8.996577 BFGS: 48 15:48:31 -272.528274 8.938791 BFGS: 49 15:48:31 -273.335239 8.875901 BFGS: 50 15:48:31 -274.136077 8.807906 BFGS: 51 15:48:31 -274.931018 8.737257 BFGS: 52 15:48:31 -275.720347 8.665166 BFGS: 53 15:48:31 -276.505111 8.589194 BFGS: 54 15:48:31 -277.284679 8.514711 BFGS: 55 15:48:31 -278.058762 8.433213 BFGS: 56 15:48:31 -278.827981 8.349025 BFGS: 57 15:48:31 -279.592753 8.261881 BFGS: 58 15:48:31 -280.353051 8.173390 BFGS: 59 15:48:31 -281.109702 8.080765 BFGS: 60 15:48:31 -281.863148 7.986180 BFGS: 61 15:48:31 -282.613157 7.889682 BFGS: 62 15:48:31 -283.359558 7.788204 BFGS: 63 15:48:31 -284.102801 7.683819 BFGS: 64 15:48:31 -284.843897 7.589892 BFGS: 65 15:48:31 -285.582214 7.484122 BFGS: 66 15:48:31 -286.318388 7.371109 BFGS: 67 15:48:31 -287.053157 7.257594 BFGS: 68 15:48:31 -287.787132 7.141891 BFGS: 69 15:48:31 -288.513179 7.022424 BFGS: 70 15:48:31 -289.228946 6.901144 BFGS: 71 15:48:32 -289.935033 6.779732 BFGS: 72 15:48:32 -290.631892 6.657185 BFGS: 73 15:48:32 -291.320360 6.536929 BFGS: 74 15:48:32 -292.001449 6.414963 BFGS: 75 15:48:32 -292.675805 6.292010 BFGS: 76 15:48:32 -293.344392 6.169994 BFGS: 77 15:48:32 -294.007812 6.048092 BFGS: 78 15:48:32 -294.667360 6.004263 BFGS: 79 15:48:32 -295.323644 5.968530 BFGS: 80 15:48:32 -295.977842 5.933725 BFGS: 81 15:48:32 -296.631218 5.901415 BFGS: 82 15:48:32 -297.284674 5.869139 BFGS: 83 15:48:32 -297.939070 5.837810 BFGS: 84 15:48:32 -298.597629 5.814311 BFGS: 85 15:48:32 -299.259662 5.784067 BFGS: 86 15:48:32 -299.925616 5.756449 BFGS: 87 15:48:32 -300.596691 5.728192 BFGS: 88 15:48:32 -301.274255 5.706341 BFGS: 89 15:48:32 -301.960631 5.684893 BFGS: 90 15:48:32 -302.657197 5.664865 BFGS: 91 15:48:32 -303.366783 5.647939 BFGS: 92 15:48:32 -304.093223 5.633241 BFGS: 93 15:48:33 -304.839718 5.624053 BFGS: 94 15:48:33 -305.610860 5.619016 BFGS: 95 15:48:33 -306.412232 5.619620 BFGS: 96 15:48:33 -307.250993 5.626531 BFGS: 97 15:48:33 -308.135693 5.642368 BFGS: 98 15:48:33 -309.076904 5.663420 BFGS: 99 15:48:33 -310.087419 5.696838 BFGS: 100 15:48:33 -311.182297 5.733125 BFGS: 101 15:48:33 -312.379198 5.775478 BFGS: 102 15:48:33 -313.699106 5.822347 BFGS: 103 15:48:33 -315.166256 5.871038 BFGS: 104 15:48:33 -316.809042 5.918373 BFGS: 105 15:48:34 -318.660172 5.970569 BFGS: 106 15:48:34 -320.750936 5.990313 BFGS: 107 15:48:34 -323.138126 6.268990 BFGS: 108 15:48:34 -325.770555 6.570553 BFGS: 109 15:48:34 -328.515762 6.785373 BFGS: 110 15:48:34 -331.362559 6.895880 BFGS: 111 15:48:34 -334.305554 6.900309 BFGS: 112 15:48:34 -337.131236 6.833954 BFGS: 113 15:48:34 -339.801656 6.762587 BFGS: 114 15:48:34 -342.375550 6.697423 BFGS: 115 15:48:34 -344.921793 6.603475 BFGS: 116 15:48:34 -347.482086 6.443758 BFGS: 117 15:48:34 -350.301926 6.434553 BFGS: 118 15:48:34 -352.687969 6.816493 BFGS: 119 15:48:34 -355.067600 7.404075 BFGS: 120 15:48:34 -357.423705 7.972007 BFGS: 121 15:48:35 -359.737456 8.505753 BFGS: 122 15:48:35 -361.990434 8.996502 BFGS: 123 15:48:35 -364.167504 9.434088 BFGS: 124 15:48:35 -366.177631 9.799855 BFGS: 125 15:48:35 -367.935822 10.073998 BFGS: 126 15:48:35 -369.461926 10.267706 BFGS: 127 15:48:35 -370.779299 10.382967 BFGS: 128 15:48:35 -371.913354 10.433209 BFGS: 129 15:48:35 -372.888275 10.416160 BFGS: 130 15:48:36 -373.726481 10.349510 BFGS: 131 15:48:36 -374.452890 10.229533 BFGS: 132 15:48:36 -375.085077 10.082094 BFGS: 133 15:48:36 -375.645718 9.879834 BFGS: 134 15:48:36 -376.143127 9.687786 BFGS: 135 15:48:36 -376.599977 9.415049 BFGS: 136 15:48:36 -377.015474 9.185826 BFGS: 137 15:48:36 -377.407286 8.894572 BFGS: 138 15:48:36 -377.778228 8.619339 BFGS: 139 15:48:36 -378.138009 8.322174 BFGS: 140 15:48:36 -378.490265 8.023156 BFGS: 141 15:48:37 -378.839362 7.719207 BFGS: 142 15:48:37 -379.187508 7.408476 BFGS: 143 15:48:37 -379.537371 7.099550 BFGS: 144 15:48:37 -379.889806 6.784231 BFGS: 145 15:48:37 -380.246560 6.746575 BFGS: 146 15:48:37 -380.608293 6.773831 BFGS: 147 15:48:37 -380.975714 6.800131 BFGS: 148 15:48:37 -381.348991 6.822929 BFGS: 149 15:48:37 -381.728495 6.842779 BFGS: 150 15:48:37 -382.114310 6.862321 BFGS: 151 15:48:38 -382.506374 6.874676 BFGS: 152 15:48:38 -382.904440 6.882467 BFGS: 153 15:48:38 -383.308309 6.884982 BFGS: 154 15:48:38 -383.717602 6.881619 BFGS: 155 15:48:38 -384.132058 6.875383 BFGS: 156 15:48:38 -384.550861 6.857784 BFGS: 157 15:48:38 -384.973795 6.831992 BFGS: 158 15:48:38 -385.398368 6.797445 BFGS: 159 15:48:38 -385.805277 6.755018 BFGS: 160 15:48:38 -386.195437 6.705010 BFGS: 161 15:48:38 -386.569710 6.647162 BFGS: 162 15:48:39 -386.928914 6.587519 BFGS: 163 15:48:39 -387.274492 6.516171 BFGS: 164 15:48:39 -387.605878 6.436638 BFGS: 165 15:48:39 -387.924994 6.350710 BFGS: 166 15:48:39 -388.232336 6.256763 BFGS: 167 15:48:39 -388.528628 6.156291 BFGS: 168 15:48:39 -388.814220 6.047826 BFGS: 169 15:48:39 -389.089904 5.933513 BFGS: 170 15:48:39 -389.355754 5.812254 BFGS: 171 15:48:39 -389.612528 5.684099 BFGS: 172 15:48:39 -389.860497 5.548277 BFGS: 173 15:48:39 -390.099805 5.409478 BFGS: 174 15:48:40 -390.330672 5.259974 BFGS: 175 15:48:40 -390.553166 5.101702 BFGS: 176 15:48:40 -390.767267 4.935390 BFGS: 177 15:48:40 -390.972999 4.760932 BFGS: 178 15:48:40 -391.170166 4.576763 BFGS: 179 15:48:40 -391.358163 4.385921 BFGS: 180 15:48:40 -391.537891 4.190948 BFGS: 181 15:48:40 -391.708513 3.981949 BFGS: 182 15:48:40 -391.870134 3.763120 BFGS: 183 15:48:40 -392.021037 3.534991 BFGS: 184 15:48:41 -392.159498 3.300831 BFGS: 185 15:48:41 -392.285697 3.061069 BFGS: 186 15:48:41 -392.400257 2.823611 BFGS: 187 15:48:41 -392.502847 2.571074 BFGS: 188 15:48:42 -392.593342 2.312571 BFGS: 189 15:48:42 -392.671937 2.045576 BFGS: 190 15:48:42 -392.738550 1.768790 BFGS: 191 15:48:42 -392.793208 1.482701 BFGS: 192 15:48:42 -392.836002 1.186490 BFGS: 193 15:48:42 -392.867167 0.877482 BFGS: 194 15:48:42 -392.887522 0.608585 BFGS: 195 15:48:43 -392.898645 0.581128 BFGS: 196 15:48:43 -392.909278 0.538087 BFGS: 197 15:48:43 -392.929950 0.449480 BFGS: 198 15:48:43 -392.944877 0.364519 BFGS: 199 15:48:43 -392.956734 0.289831 BFGS: 200 15:48:43 -392.965380 0.285637 BFGS: 201 15:48:43 -392.970344 0.249251 BFGS: 202 15:48:43 -392.971515 0.198427 BFGS: 203 15:48:44 -392.972298 0.133461 BFGS: 204 15:48:44 -392.973163 0.055199 BFGS: 205 15:48:44 -392.973501 0.044835 BFGS: 206 15:48:44 -392.973591 0.025747 BFGS: 207 15:48:44 -392.973637 0.014975 BFGS: 208 15:48:44 -392.973655 0.006855 BFGS: 209 15:48:45 -392.973661 0.004610 BFGS: 210 15:48:45 -392.973663 0.002152 BFGS: 211 15:48:45 -392.973663 0.000862 BFGS: 212 15:48:45 -392.973663 0.000269 BFGS: 213 15:48:45 -392.973663 0.000030 BFGS: 214 15:48:45 -392.973663 0.000004 BFGS: 215 15:48:46 -392.973663 0.000001 BFGS: 216 15:48:46 -392.973663 0.000001 BFGS: 217 15:48:46 -392.973663 0.000000 BFGS: 218 15:48:46 -392.973663 0.000000 BFGS: 219 15:48:46 -392.973663 0.000000 BFGS: 220 15:48:46 -392.973663 0.000000 BFGS: 221 15:48:46 -392.973663 0.000000 Minimization converged after 221 steps. Maximum force component: 7.737320566745308e-09 eV/Angstrom Maximum stress component: 1.5615818402092541e-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] [3.14575203e-34 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] [0.00000000e+00 9.09972152e-01 2.50000000e-01] [1.99876284e-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] [8.37388196e-36 4.39603869e-01 2.50000000e-01] [1.33257438e-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] [6.10228505e-36 6.51925594e-01 2.50000000e-01] [5.64466877e-37 3.48074406e-01 7.50000000e-01] [5.00000000e-01 1.51925594e-01 2.50000000e-01] [5.00000000e-01 8.48074406e-01 7.50000000e-01] [1.86662993e-35 7.82594067e-01 2.50000000e-01] [0.00000000e+00 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] [8.38105661e-36 4.74875994e-01 7.50000000e-01] [5.00000000e-01 2.51240057e-02 2.50000000e-01] [5.00000000e-01 9.74875994e-01 7.50000000e-01] [4.69040613e-36 9.80620123e-01 2.50000000e-01] [4.18594227e-36 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, 1.9064859484092596e-35, 0.0], [1.0758971908809772e-34, 29.90902378278986, 0.0], [0.0, 0.0, 3.97045378147301]]) forces = [[ 7.80434005e-31 1.65872681e-09 -3.91516971e-31] [-3.90217003e-31 -1.65872681e-09 3.91516971e-31] [ 7.80434005e-31 1.65872681e-09 3.91516971e-31] [-5.96682635e-45 -1.65872681e-09 -3.91516971e-31] [-7.80434005e-31 -1.39082150e-09 -7.83033941e-31] [ 5.00310861e-45 1.39082150e-09 0.00000000e+00] [-1.56086801e-30 -1.39082150e-09 -1.56606788e-30] [ 5.00310861e-45 1.39082150e-09 0.00000000e+00] [-3.90217003e-31 7.53500405e-09 3.91516971e-31] [ 3.90217003e-31 -7.53500405e-09 -3.91516971e-31] [ 2.71051632e-44 7.53500405e-09 3.91516971e-31] [-2.71051632e-44 -7.53500405e-09 -3.91516971e-31] [-2.78329427e-44 -7.73732057e-09 1.56606788e-30] [ 2.78329427e-44 7.73732057e-09 3.91516971e-31] [ 3.90217003e-31 -7.73732057e-09 7.83033941e-31] [-3.90217003e-31 7.73732057e-09 1.17455091e-30] [ 1.27263827e-44 3.53782578e-09 3.91516971e-31] [-1.27263827e-44 -3.53782578e-09 -3.91516971e-31] [ 1.27263827e-44 3.53782578e-09 0.00000000e+00] [-1.27263827e-44 -3.53782578e-09 -1.95758485e-31] [-3.31284747e-45 -9.20943325e-10 0.00000000e+00] [ 3.31284747e-45 9.20943325e-10 0.00000000e+00] [-3.31284747e-45 -9.20943325e-10 0.00000000e+00] [ 3.31284747e-45 9.20943325e-10 0.00000000e+00] [ 1.13019015e-44 3.14183219e-09 0.00000000e+00] [-1.13019015e-44 -3.14183219e-09 0.00000000e+00] [ 1.13019015e-44 3.14183219e-09 0.00000000e+00] [-1.13019015e-44 -3.14183219e-09 0.00000000e+00] [ 1.67245309e-45 4.64927686e-10 0.00000000e+00] [-1.67245309e-45 -4.64927686e-10 0.00000000e+00] [ 1.67245309e-45 4.64927686e-10 0.00000000e+00] [-1.67245309e-45 -4.64927686e-10 0.00000000e+00]] stress = [ 1.56158184e-10 -4.77720143e-11 7.35687806e-11 0.00000000e+00 0.00000000e+00 -1.33300706e-32] energy per atom = -12.28042698350282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0