element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A2BC_mC32_15_2ef_f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3694', '1.8945504', '1.5664505', '122.0958', '0.14306513', '0.56191297', '0.041737418', '0.88476785', '0.089691011', '0.45829874', '0.84407219', '0.43578361', '0.12612982', '0.051477019', '0.13483596'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0.14306513 0.25 ] [0. 0.56191297 0.25 ] [0.54173742 0.38476785 0.08969101] [0.95829874 0.34407219 0.43578361] [0.12612982 0.05147702 0.13483596]] spacegroup = 15 cell = [[7.3694, 0, 0], [0, 13.9617, 0], [-6.133642067178, 0, 9.7794556817721]] ========================================= Step Time Energy fmax BFGS: 0 16:01:26 -220.332005 7.263186 BFGS: 1 16:01:26 -221.870414 7.114483 BFGS: 2 16:01:26 -223.172027 6.968607 BFGS: 3 16:01:26 -224.337331 6.834185 BFGS: 4 16:01:26 -225.416723 6.706453 BFGS: 5 16:01:26 -226.431548 6.647028 BFGS: 6 16:01:26 -227.401466 6.588160 BFGS: 7 16:01:27 -228.337806 6.524109 BFGS: 8 16:01:27 -229.247582 6.458458 BFGS: 9 16:01:27 -230.135318 6.404181 BFGS: 10 16:01:27 -231.002574 6.335122 BFGS: 11 16:01:27 -231.852914 6.266581 BFGS: 12 16:01:27 -232.687517 6.197838 BFGS: 13 16:01:27 -233.507075 6.130725 BFGS: 14 16:01:27 -234.312091 6.064172 BFGS: 15 16:01:27 -235.102911 5.998034 BFGS: 16 16:01:27 -235.879389 5.931869 BFGS: 17 16:01:28 -236.641013 5.866659 BFGS: 18 16:01:28 -237.387506 5.801498 BFGS: 19 16:01:28 -238.118616 5.736806 BFGS: 20 16:01:28 -238.834052 5.671647 BFGS: 21 16:01:28 -239.533704 5.606302 BFGS: 22 16:01:28 -240.217078 5.540538 BFGS: 23 16:01:29 -240.884057 5.474493 BFGS: 24 16:01:29 -241.534743 5.407959 BFGS: 25 16:01:29 -242.168908 5.340493 BFGS: 26 16:01:29 -242.786699 5.271777 BFGS: 27 16:01:29 -243.388287 5.201250 BFGS: 28 16:01:29 -243.973552 5.130173 BFGS: 29 16:01:29 -244.542857 5.056949 BFGS: 30 16:01:29 -245.096422 4.981885 BFGS: 31 16:01:29 -245.634636 4.904972 BFGS: 32 16:01:29 -246.158056 4.826178 BFGS: 33 16:01:29 -246.667398 4.747918 BFGS: 34 16:01:29 -247.163000 4.666882 BFGS: 35 16:01:29 -247.645444 4.582173 BFGS: 36 16:01:30 -248.115350 4.495281 BFGS: 37 16:01:30 -248.573416 4.406775 BFGS: 38 16:01:30 -249.020787 4.317726 BFGS: 39 16:01:30 -249.457617 4.224000 BFGS: 40 16:01:30 -249.884909 4.132163 BFGS: 41 16:01:30 -250.303111 4.036118 BFGS: 42 16:01:30 -250.712851 3.937670 BFGS: 43 16:01:30 -251.114984 3.836078 BFGS: 44 16:01:31 -251.510087 3.730589 BFGS: 45 16:01:31 -251.898904 3.622025 BFGS: 46 16:01:31 -252.282278 3.511239 BFGS: 47 16:01:31 -252.660930 3.400866 BFGS: 48 16:01:31 -253.035521 3.285726 BFGS: 49 16:01:31 -253.406436 3.166366 BFGS: 50 16:01:32 -253.774428 3.044463 BFGS: 51 16:01:32 -254.140094 2.919409 BFGS: 52 16:01:32 -254.503934 2.792335 BFGS: 53 16:01:32 -254.866456 2.662145 BFGS: 54 16:01:32 -255.228177 2.529855 BFGS: 55 16:01:33 -255.589758 2.399499 BFGS: 56 16:01:33 -255.951468 2.262994 BFGS: 57 16:01:33 -256.313873 2.128406 BFGS: 58 16:01:33 -256.677118 1.992747 BFGS: 59 16:01:33 -257.041332 1.938679 BFGS: 60 16:01:34 -257.406907 1.922242 BFGS: 61 16:01:34 -257.773829 1.907136 BFGS: 62 16:01:34 -258.142198 1.899418 BFGS: 63 16:01:35 -258.511977 1.893373 BFGS: 64 16:01:35 -258.882282 1.889707 BFGS: 65 16:01:35 -259.244727 1.888011 BFGS: 66 16:01:35 -259.599262 1.888398 BFGS: 67 16:01:35 -259.945931 1.891647 BFGS: 68 16:01:35 -260.284434 1.892580 BFGS: 69 16:01:35 -260.614659 1.893646 BFGS: 70 16:01:35 -260.936348 1.895805 BFGS: 71 16:01:36 -261.249178 1.957668 BFGS: 72 16:01:36 -261.552961 2.017160 BFGS: 73 16:01:36 -261.846977 2.073608 BFGS: 74 16:01:36 -262.130985 2.126624 BFGS: 75 16:01:36 -262.404656 2.176031 BFGS: 76 16:01:36 -262.667746 2.220483 BFGS: 77 16:01:36 -262.920407 2.261121 BFGS: 78 16:01:36 -263.162875 2.421505 BFGS: 79 16:01:36 -263.395681 2.588776 BFGS: 80 16:01:37 -263.619783 2.755842 BFGS: 81 16:01:37 -263.836534 2.920928 BFGS: 82 16:01:37 -264.047538 3.082746 BFGS: 83 16:01:37 -264.254776 3.239930 BFGS: 84 16:01:37 -264.460077 3.389306 BFGS: 85 16:01:37 -264.665345 3.533655 BFGS: 86 16:01:37 -264.872471 3.670571 BFGS: 87 16:01:37 -265.083161 3.799910 BFGS: 88 16:01:37 -265.298888 3.922038 BFGS: 89 16:01:37 -265.520843 4.037621 BFGS: 90 16:01:37 -265.749859 4.149753 BFGS: 91 16:01:37 -265.985465 4.257377 BFGS: 92 16:01:37 -266.226106 4.365210 BFGS: 93 16:01:37 -266.417650 4.479888 BFGS: 94 16:01:37 -267.347308 4.380432 BFGS: 95 16:01:37 -268.438952 4.299559 BFGS: 96 16:01:37 -269.594343 4.230260 BFGS: 97 16:01:37 -270.939771 4.156125 BFGS: 98 16:01:37 -272.454768 4.082531 BFGS: 99 16:01:37 -274.097835 4.030229 BFGS: 100 16:01:37 -275.773392 3.942328 BFGS: 101 16:01:38 -277.370915 3.861771 BFGS: 102 16:01:38 -278.901118 3.702485 BFGS: 103 16:01:38 -280.101969 3.481037 BFGS: 104 16:01:38 -281.100124 3.566300 BFGS: 105 16:01:38 -281.937330 3.571314 BFGS: 106 16:01:38 -282.729819 3.518582 BFGS: 107 16:01:38 -283.509669 3.422773 BFGS: 108 16:01:38 -284.294323 3.306553 BFGS: 109 16:01:38 -285.085782 3.179305 BFGS: 110 16:01:38 -285.888902 3.068444 BFGS: 111 16:01:38 -286.705328 3.247784 BFGS: 112 16:01:38 -287.535158 3.543373 BFGS: 113 16:01:38 -288.376545 3.854853 BFGS: 114 16:01:38 -289.225247 4.177120 BFGS: 115 16:01:38 -290.078681 4.493761 BFGS: 116 16:01:38 -290.938541 4.784178 BFGS: 117 16:01:39 -291.804710 5.020793 BFGS: 118 16:01:39 -292.677658 5.166734 BFGS: 119 16:01:39 -293.550266 5.173286 BFGS: 120 16:01:39 -294.417993 4.988049 BFGS: 121 16:01:39 -295.221985 4.599210 BFGS: 122 16:01:39 -295.861876 4.349464 BFGS: 123 16:01:39 -296.401151 4.155218 BFGS: 124 16:01:40 -296.860964 3.907513 BFGS: 125 16:01:40 -297.294408 3.676241 BFGS: 126 16:01:40 -297.651137 3.379597 BFGS: 127 16:01:40 -297.959204 3.285400 BFGS: 128 16:01:40 -298.211655 2.914738 BFGS: 129 16:01:41 -298.425684 2.875149 BFGS: 130 16:01:41 -298.623026 2.659754 BFGS: 131 16:01:41 -298.785327 2.542320 BFGS: 132 16:01:41 -298.931228 2.407628 BFGS: 133 16:01:41 -299.063837 2.293940 BFGS: 134 16:01:41 -299.189158 2.184233 BFGS: 135 16:01:41 -299.310090 2.082292 BFGS: 136 16:01:41 -299.428854 1.985398 BFGS: 137 16:01:42 -299.546576 1.894219 BFGS: 138 16:01:42 -299.664223 1.811829 BFGS: 139 16:01:42 -299.780808 1.735070 BFGS: 140 16:01:42 -299.897077 1.661781 BFGS: 141 16:01:42 -300.012525 1.654073 BFGS: 142 16:01:43 -300.126366 1.698634 BFGS: 143 16:01:43 -300.238669 1.741183 BFGS: 144 16:01:43 -300.348738 1.781183 BFGS: 145 16:01:43 -300.456573 1.817619 BFGS: 146 16:01:43 -300.561422 1.850126 BFGS: 147 16:01:43 -300.663474 1.878091 BFGS: 148 16:01:43 -300.762740 1.901279 BFGS: 149 16:01:43 -300.859137 1.918724 BFGS: 150 16:01:44 -300.952786 1.931988 BFGS: 151 16:01:44 -301.043800 1.937172 BFGS: 152 16:01:44 -301.132424 1.937193 BFGS: 153 16:01:44 -301.218910 1.931391 BFGS: 154 16:01:44 -301.303645 1.920635 BFGS: 155 16:01:44 -301.386905 1.903569 BFGS: 156 16:01:44 -301.468970 1.881751 BFGS: 157 16:01:44 -301.550290 1.853964 BFGS: 158 16:01:44 -301.631001 1.821148 BFGS: 159 16:01:45 -301.711435 1.782633 BFGS: 160 16:01:45 -301.791451 1.740600 BFGS: 161 16:01:45 -301.871585 1.698725 BFGS: 162 16:01:45 -301.951379 1.647732 BFGS: 163 16:01:45 -302.030569 1.592908 BFGS: 164 16:01:45 -302.108589 1.576503 BFGS: 165 16:01:45 -302.185530 1.588281 BFGS: 166 16:01:45 -302.261493 1.596216 BFGS: 167 16:01:45 -302.336533 1.598902 BFGS: 168 16:01:46 -302.410624 1.596653 BFGS: 169 16:01:46 -302.483753 1.588438 BFGS: 170 16:01:46 -302.555864 1.576612 BFGS: 171 16:01:46 -302.626937 1.556846 BFGS: 172 16:01:46 -302.696865 1.531396 BFGS: 173 16:01:46 -302.765564 1.499577 BFGS: 174 16:01:46 -302.832967 1.459922 BFGS: 175 16:01:46 -302.899074 1.414437 BFGS: 176 16:01:46 -302.963706 1.361109 BFGS: 177 16:01:46 -303.027026 1.300126 BFGS: 178 16:01:46 -303.087870 1.229838 BFGS: 179 16:01:47 -303.145228 1.155663 BFGS: 180 16:01:47 -303.199189 1.075406 BFGS: 181 16:01:47 -303.249753 0.990010 BFGS: 182 16:01:47 -303.297246 0.902958 BFGS: 183 16:01:47 -303.341266 0.810004 BFGS: 184 16:01:47 -303.382420 0.720313 BFGS: 185 16:01:47 -303.419985 0.635229 BFGS: 186 16:01:48 -303.454587 0.684537 BFGS: 187 16:01:48 -303.485606 0.724767 BFGS: 188 16:01:48 -303.513418 0.740318 BFGS: 189 16:01:48 -303.535171 0.717260 BFGS: 190 16:01:48 -303.553619 0.616436 BFGS: 191 16:01:48 -303.570151 0.501416 BFGS: 192 16:01:48 -303.581064 0.376858 BFGS: 193 16:01:48 -303.592137 0.319961 BFGS: 194 16:01:48 -303.604138 0.296081 BFGS: 195 16:01:49 -303.613872 0.267805 BFGS: 196 16:01:49 -303.622231 0.235389 BFGS: 197 16:01:49 -303.629452 0.195848 BFGS: 198 16:01:49 -303.635568 0.176401 BFGS: 199 16:01:49 -303.640773 0.173255 BFGS: 200 16:01:49 -303.645187 0.190442 BFGS: 201 16:01:49 -303.648895 0.186904 BFGS: 202 16:01:49 -303.652697 0.159618 BFGS: 203 16:01:49 -303.654959 0.114091 BFGS: 204 16:01:50 -303.655547 0.088997 BFGS: 205 16:01:50 -303.655732 0.072378 BFGS: 206 16:01:50 -303.655920 0.058320 BFGS: 207 16:01:50 -303.656214 0.033954 BFGS: 208 16:01:50 -303.656444 0.032120 BFGS: 209 16:01:50 -303.656585 0.023350 BFGS: 210 16:01:50 -303.656649 0.014450 BFGS: 211 16:01:50 -303.656683 0.011590 BFGS: 212 16:01:50 -303.656696 0.006436 BFGS: 213 16:01:50 -303.656701 0.002453 BFGS: 214 16:01:50 -303.656703 0.000969 BFGS: 215 16:01:50 -303.656703 0.000479 BFGS: 216 16:01:50 -303.656703 0.000262 BFGS: 217 16:01:51 -303.656703 0.000163 BFGS: 218 16:01:51 -303.656703 0.000096 BFGS: 219 16:01:51 -303.656703 0.000055 BFGS: 220 16:01:51 -303.656703 0.000028 BFGS: 221 16:01:51 -303.656703 0.000012 BFGS: 222 16:01:51 -303.656703 0.000005 BFGS: 223 16:01:51 -303.656703 0.000001 BFGS: 224 16:01:51 -303.656703 0.000000 BFGS: 225 16:01:51 -303.656703 0.000000 BFGS: 226 16:01:51 -303.656703 0.000000 BFGS: 227 16:01:51 -303.656703 0.000000 Minimization converged after 227 steps. Maximum force component: 4.6113409554810925e-09 eV/Angstrom Maximum stress component: 4.58476956405848e-11 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', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[1.00000000e+00 2.11377240e-01 2.50000000e-01] [5.00000000e-01 7.11377240e-01 2.50000000e-01] [2.29517329e-16 7.88622760e-01 7.50000000e-01] [5.00000000e-01 2.88622760e-01 7.50000000e-01] [1.00000000e+00 5.17322143e-01 2.50000000e-01] [5.00000000e-01 1.73221432e-02 2.50000000e-01] [1.52751599e-16 4.82677857e-01 7.50000000e-01] [5.00000000e-01 9.82677857e-01 7.50000000e-01] [6.43766294e-01 4.60666262e-01 8.44226186e-02] [3.56233706e-01 4.60666262e-01 4.15577381e-01] [1.43766294e-01 9.60666262e-01 8.44226186e-02] [8.56233706e-01 9.60666262e-01 4.15577381e-01] [3.56233706e-01 5.39333738e-01 9.15577381e-01] [6.43766294e-01 5.39333738e-01 5.84422619e-01] [8.56233706e-01 3.93337383e-02 9.15577381e-01] [1.43766294e-01 3.93337383e-02 5.84422619e-01] [8.96186744e-01 3.62130677e-01 4.47475987e-01] [1.03813256e-01 3.62130677e-01 5.25240126e-02] [3.96186744e-01 8.62130677e-01 4.47475987e-01] [6.03813256e-01 8.62130677e-01 5.25240126e-02] [1.03813256e-01 6.37869323e-01 5.52524013e-01] [8.96186744e-01 6.37869323e-01 9.47475987e-01] [6.03813256e-01 1.37869323e-01 5.52524013e-01] [3.96186744e-01 1.37869323e-01 9.47475987e-01] [1.00408995e-01 8.95050620e-02 1.67779570e-01] [8.99591005e-01 8.95050620e-02 3.32220430e-01] [6.00408995e-01 5.89505062e-01 1.67779570e-01] [3.99591005e-01 5.89505062e-01 3.32220430e-01] [8.99591005e-01 9.10494938e-01 8.32220430e-01] [1.00408995e-01 9.10494938e-01 6.67779570e-01] [3.99591005e-01 4.10494938e-01 8.32220430e-01] [6.00408995e-01 4.10494938e-01 6.67779570e-01]] cellpar = Cell([[5.927575791900781, -1.588032671210777e-17, -0.17439411845893607], [-3.577595972139572e-17, 15.439891325420161, -9.056850861357809e-17], [-5.281330026508686, -4.7333831982343074e-17, 8.678537831192958]]) forces = [[ 1.93206777e-27 -8.33825750e-10 4.89111957e-27] [ 1.93206777e-27 -8.33825750e-10 4.89111957e-27] [-1.93232816e-27 8.33825750e-10 -4.89069168e-27] [-1.93206777e-27 8.33825750e-10 -4.89111957e-27] [ 1.06849941e-26 -4.61134096e-09 2.70495604e-26] [ 1.06808279e-26 -4.61134096e-09 2.70564066e-26] [-1.06667998e-26 4.61134096e-09 -2.70568193e-26] [-1.06496251e-26 4.61134096e-09 -2.70774953e-26] [-6.16431660e-10 -6.78729208e-11 -3.32003841e-10] [ 6.16431660e-10 -6.78729208e-11 3.32003841e-10] [-6.16431660e-10 -6.78729208e-11 -3.32003841e-10] [ 6.16431660e-10 -6.78729208e-11 3.32003841e-10] [ 6.16431660e-10 6.78729208e-11 3.32003841e-10] [-6.16431660e-10 6.78729208e-11 -3.32003841e-10] [ 6.16431660e-10 6.78729208e-11 3.32003841e-10] [-6.16431660e-10 6.78729208e-11 -3.32003841e-10] [ 1.60622635e-10 2.53306960e-09 2.88481082e-09] [-1.60622635e-10 2.53306960e-09 -2.88481082e-09] [ 1.60622635e-10 2.53306960e-09 2.88481082e-09] [-1.60622635e-10 2.53306960e-09 -2.88481082e-09] [-1.60622635e-10 -2.53306960e-09 -2.88481082e-09] [ 1.60622635e-10 -2.53306960e-09 2.88481082e-09] [-1.60622635e-10 -2.53306960e-09 -2.88481082e-09] [ 1.60622635e-10 -2.53306960e-09 2.88481082e-09] [-5.79147632e-10 -8.09885095e-12 -2.23101954e-09] [ 5.79147632e-10 -8.09885095e-12 2.23101954e-09] [-5.79147632e-10 -8.09885095e-12 -2.23101954e-09] [ 5.79147632e-10 -8.09885095e-12 2.23101954e-09] [ 5.79147632e-10 8.09885095e-12 2.23101954e-09] [-5.79147632e-10 8.09885095e-12 -2.23101954e-09] [ 5.79147632e-10 8.09885095e-12 2.23101954e-09] [-5.79147632e-10 8.09885095e-12 -2.23101954e-09]] stress = [-2.70890276e-11 4.58476956e-11 1.82600493e-11 -1.04722340e-26 -3.56206700e-11 -5.70363232e-28] energy per atom = -9.489271966838638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0