element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A2B3C_oC24_36_2a_3a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.825', '5.4636062', '1.8369119', '0.6756075', '0.49208478', '0.50534089', '0.98669754', '0.085763677', '0.73128307', '0.70777994', '0.97134143', '0.088682001', '0.23946465', '0.84955584', '0.48259852'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'Li'] representative atom coordinates = [[0. 0.6756075 0.49208478] [0. 0.50534089 0.98669754] [0. 0.08576368 0.73128307] [0. 0.70777994 0.97134143] [0. 0.088682 0.23946465] [0. 0.84955584 0.48259852]] spacegroup = 36 cell = [[4.825, 0, 0], [0, 26.3619, 0], [0, 0, 8.8631]] ========================================= Step Time Energy fmax BFGS: 0 13:24:12 -101.963918 4.7008 BFGS: 1 13:24:12 -102.712175 4.6934 BFGS: 2 13:24:12 -103.439827 4.6858 BFGS: 3 13:24:12 -104.147313 4.6717 BFGS: 4 13:24:12 -104.835142 4.6534 BFGS: 5 13:24:12 -105.504074 4.6353 BFGS: 6 13:24:13 -106.154386 4.6113 BFGS: 7 13:24:13 -106.786828 4.5853 BFGS: 8 13:24:13 -107.402010 4.5573 BFGS: 9 13:24:13 -108.000638 4.5277 BFGS: 10 13:24:13 -108.583453 4.4964 BFGS: 11 13:24:13 -109.151051 4.4633 BFGS: 12 13:24:13 -109.704518 4.4281 BFGS: 13 13:24:13 -110.244789 4.3919 BFGS: 14 13:24:13 -110.772168 4.3551 BFGS: 15 13:24:13 -111.287473 4.3159 BFGS: 16 13:24:13 -111.791278 4.2764 BFGS: 17 13:24:13 -112.284345 4.2351 BFGS: 18 13:24:13 -112.767376 4.1925 BFGS: 19 13:24:13 -113.240971 4.1488 BFGS: 20 13:24:13 -113.705921 4.1064 BFGS: 21 13:24:13 -114.162952 4.0621 BFGS: 22 13:24:13 -114.612529 4.0152 BFGS: 23 13:24:13 -115.055239 3.9673 BFGS: 24 13:24:13 -115.491822 3.9195 BFGS: 25 13:24:14 -115.922595 3.8687 BFGS: 26 13:24:14 -116.348123 3.8193 BFGS: 27 13:24:14 -116.768831 3.7689 BFGS: 28 13:24:14 -117.184914 3.7148 BFGS: 29 13:24:14 -117.596748 3.6590 BFGS: 30 13:24:14 -118.004731 3.6026 BFGS: 31 13:24:14 -118.408926 3.5440 BFGS: 32 13:24:15 -118.809376 3.4819 BFGS: 33 13:24:15 -119.206400 3.4158 BFGS: 34 13:24:15 -119.600114 3.3493 BFGS: 35 13:24:15 -119.990362 3.2766 BFGS: 36 13:24:15 -120.377241 3.2044 BFGS: 37 13:24:15 -120.760373 3.1277 BFGS: 38 13:24:15 -121.139580 3.0435 BFGS: 39 13:24:15 -121.514712 2.9543 BFGS: 40 13:24:15 -121.885035 2.8600 BFGS: 41 13:24:16 -122.250117 2.7603 BFGS: 42 13:24:16 -122.609437 2.6548 BFGS: 43 13:24:16 -122.962437 2.5430 BFGS: 44 13:24:16 -123.308589 2.4260 BFGS: 45 13:24:16 -123.647427 2.3007 BFGS: 46 13:24:17 -123.978433 2.1695 BFGS: 47 13:24:17 -124.300929 2.0302 BFGS: 48 13:24:17 -124.614502 1.8842 BFGS: 49 13:24:17 -124.918876 1.7299 BFGS: 50 13:24:17 -125.213889 1.5670 BFGS: 51 13:24:17 -125.499422 1.6105 BFGS: 52 13:24:17 -125.775492 1.7519 BFGS: 53 13:24:17 -126.042462 1.8902 BFGS: 54 13:24:17 -126.300580 2.0257 BFGS: 55 13:24:17 -126.550591 2.1556 BFGS: 56 13:24:18 -126.793392 2.2775 BFGS: 57 13:24:18 -127.030016 2.3911 BFGS: 58 13:24:18 -127.261800 2.4946 BFGS: 59 13:24:18 -127.490181 2.5843 BFGS: 60 13:24:18 -127.716857 2.6586 BFGS: 61 13:24:18 -127.943107 2.7144 BFGS: 62 13:24:18 -128.164421 2.7467 BFGS: 63 13:24:18 -128.384038 2.7525 BFGS: 64 13:24:18 -128.605161 2.7340 BFGS: 65 13:24:18 -128.830787 2.6819 BFGS: 66 13:24:18 -129.063955 2.5980 BFGS: 67 13:24:19 -129.308147 2.4742 BFGS: 68 13:24:19 -129.567020 2.3095 BFGS: 69 13:24:19 -129.845353 2.4279 BFGS: 70 13:24:19 -130.149143 2.6148 BFGS: 71 13:24:19 -130.486535 2.7838 BFGS: 72 13:24:19 -130.858432 2.9322 BFGS: 73 13:24:19 -131.242805 3.0312 BFGS: 74 13:24:19 -131.646647 3.0845 BFGS: 75 13:24:19 -132.073775 3.0913 BFGS: 76 13:24:19 -132.524371 3.0577 BFGS: 77 13:24:19 -132.997009 2.9844 BFGS: 78 13:24:19 -133.489211 3.0161 BFGS: 79 13:24:19 -133.997339 3.1178 BFGS: 80 13:24:20 -134.517944 3.1876 BFGS: 81 13:24:20 -135.048033 3.2196 BFGS: 82 13:24:20 -135.585663 3.2030 BFGS: 83 13:24:20 -136.106352 3.1236 BFGS: 84 13:24:20 -136.605349 2.9574 BFGS: 85 13:24:20 -137.080217 2.6843 BFGS: 86 13:24:20 -137.530905 2.2861 BFGS: 87 13:24:20 -137.951476 2.2192 BFGS: 88 13:24:20 -138.258579 2.2182 BFGS: 89 13:24:20 -138.490671 2.2361 BFGS: 90 13:24:20 -138.678060 2.2585 BFGS: 91 13:24:20 -138.838063 2.2676 BFGS: 92 13:24:21 -138.985190 2.2472 BFGS: 93 13:24:21 -139.095141 2.2029 BFGS: 94 13:24:21 -139.190722 2.1372 BFGS: 95 13:24:21 -139.278889 2.0567 BFGS: 96 13:24:21 -139.361495 1.9637 BFGS: 97 13:24:21 -139.439038 1.8616 BFGS: 98 13:24:21 -139.511531 1.7513 BFGS: 99 13:24:21 -139.579035 1.6347 BFGS: 100 13:24:21 -139.641765 1.5141 BFGS: 101 13:24:21 -139.699936 1.3891 BFGS: 102 13:24:21 -139.753979 1.2588 BFGS: 103 13:24:22 -139.804258 1.1270 BFGS: 104 13:24:22 -139.851312 0.9917 BFGS: 105 13:24:22 -139.895720 0.8546 BFGS: 106 13:24:22 -139.938105 0.7188 BFGS: 107 13:24:22 -139.978999 0.5829 BFGS: 108 13:24:22 -140.019054 0.5939 BFGS: 109 13:24:22 -140.058795 0.6717 BFGS: 110 13:24:22 -140.098772 0.7446 BFGS: 111 13:24:22 -140.139507 0.8117 BFGS: 112 13:24:23 -140.181456 0.8717 BFGS: 113 13:24:23 -140.224643 0.9226 BFGS: 114 13:24:23 -140.269369 0.9631 BFGS: 115 13:24:23 -140.315517 0.9886 BFGS: 116 13:24:23 -140.362573 0.9945 BFGS: 117 13:24:23 -140.409926 0.9740 BFGS: 118 13:24:23 -140.449700 0.9193 BFGS: 119 13:24:23 -140.483030 0.8302 BFGS: 120 13:24:23 -140.513266 0.7057 BFGS: 121 13:24:23 -140.543088 0.5512 BFGS: 122 13:24:23 -140.572741 0.3749 BFGS: 123 13:24:23 -140.600925 0.3076 BFGS: 124 13:24:24 -140.626570 0.3223 BFGS: 125 13:24:24 -140.651932 0.3970 BFGS: 126 13:24:24 -140.679323 0.4466 BFGS: 127 13:24:24 -140.708581 0.4718 BFGS: 128 13:24:24 -140.738686 0.4778 BFGS: 129 13:24:24 -140.767962 0.4703 BFGS: 130 13:24:24 -140.796232 0.4528 BFGS: 131 13:24:24 -140.823025 0.4285 BFGS: 132 13:24:24 -140.848442 0.3998 BFGS: 133 13:24:24 -140.872610 0.4019 BFGS: 134 13:24:24 -140.896567 0.4041 BFGS: 135 13:24:24 -140.920676 0.4165 BFGS: 136 13:24:25 -140.945195 0.4649 BFGS: 137 13:24:25 -140.970212 0.5138 BFGS: 138 13:24:25 -140.996099 0.5648 BFGS: 139 13:24:25 -141.030568 0.6099 BFGS: 140 13:24:25 -141.072620 0.6503 BFGS: 141 13:24:25 -141.124626 0.6793 BFGS: 142 13:24:25 -141.185738 0.6996 BFGS: 143 13:24:25 -141.255786 0.7085 BFGS: 144 13:24:25 -141.330442 0.7095 BFGS: 145 13:24:25 -141.408040 0.7015 BFGS: 146 13:24:25 -141.485078 0.6885 BFGS: 147 13:24:25 -141.560346 0.6650 BFGS: 148 13:24:25 -141.632783 0.6328 BFGS: 149 13:24:25 -141.701949 0.5906 BFGS: 150 13:24:26 -141.766638 0.5387 BFGS: 151 13:24:26 -141.826306 0.4762 BFGS: 152 13:24:26 -141.880127 0.4052 BFGS: 153 13:24:26 -141.926941 0.3614 BFGS: 154 13:24:26 -141.967636 0.3082 BFGS: 155 13:24:26 -142.004405 0.2553 BFGS: 156 13:24:26 -142.039788 0.2621 BFGS: 157 13:24:27 -142.073757 0.2037 BFGS: 158 13:24:27 -142.086276 0.1545 BFGS: 159 13:24:27 -142.092956 0.1169 BFGS: 160 13:24:27 -142.094604 0.1009 BFGS: 161 13:24:27 -142.095830 0.0769 BFGS: 162 13:24:27 -142.096835 0.0668 BFGS: 163 13:24:27 -142.097823 0.0808 BFGS: 164 13:24:27 -142.098747 0.0716 BFGS: 165 13:24:28 -142.099479 0.0517 BFGS: 166 13:24:28 -142.100032 0.0429 BFGS: 167 13:24:28 -142.100294 0.0240 BFGS: 168 13:24:28 -142.100417 0.0161 BFGS: 169 13:24:28 -142.100479 0.0116 BFGS: 170 13:24:28 -142.100528 0.0127 BFGS: 171 13:24:28 -142.100564 0.0104 BFGS: 172 13:24:28 -142.100580 0.0044 BFGS: 173 13:24:28 -142.100584 0.0021 BFGS: 174 13:24:28 -142.100584 0.0014 BFGS: 175 13:24:29 -142.100585 0.0010 BFGS: 176 13:24:29 -142.100585 0.0007 BFGS: 177 13:24:29 -142.100585 0.0003 BFGS: 178 13:24:29 -142.100585 0.0003 BFGS: 179 13:24:29 -142.100585 0.0002 BFGS: 180 13:24:29 -142.100585 0.0002 BFGS: 181 13:24:29 -142.100585 0.0002 BFGS: 182 13:24:29 -142.100585 0.0001 BFGS: 183 13:24:29 -142.100585 0.0001 BFGS: 184 13:24:29 -142.100585 0.0000 BFGS: 185 13:24:29 -142.100585 0.0000 BFGS: 186 13:24:30 -142.100585 0.0000 BFGS: 187 13:24:30 -142.100585 0.0000 BFGS: 188 13:24:30 -142.100585 0.0000 BFGS: 189 13:24:30 -142.100585 0.0000 BFGS: 190 13:24:30 -142.100585 0.0000 Minimization converged after 190 steps. Maximum force component: 6.574913876367412e-09 eV/Angstrom Maximum stress component: 5.13161690706799e-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', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 7.06888477e-01 3.90031744e-01] [0.00000000e+00 2.93111523e-01 8.90031744e-01] [5.00000000e-01 2.06888477e-01 3.90031744e-01] [5.00000000e-01 7.93111523e-01 8.90031744e-01] [9.89766176e-36 5.39609483e-01 9.83076409e-01] [0.00000000e+00 4.60390517e-01 4.83076409e-01] [5.00000000e-01 3.96094831e-02 9.83076409e-01] [5.00000000e-01 9.60390517e-01 4.83076409e-01] [0.00000000e+00 1.33065000e-01 7.12384141e-01] [7.66863046e-36 8.66935000e-01 2.12384141e-01] [5.00000000e-01 6.33065000e-01 7.12384141e-01] [5.00000000e-01 3.66935000e-01 2.12384141e-01] [1.29869167e-36 6.77984488e-01 8.83195385e-01] [0.00000000e+00 3.22015512e-01 3.83195385e-01] [5.00000000e-01 1.77984488e-01 8.83195385e-01] [5.00000000e-01 8.22015512e-01 3.83195385e-01] [0.00000000e+00 8.55598399e-02 3.70413526e-01] [6.13469163e-36 9.14440160e-01 8.70413526e-01] [5.00000000e-01 5.85559840e-01 3.70413526e-01] [5.00000000e-01 4.14440160e-01 8.70413526e-01] [2.40204924e-36 8.49337848e-01 5.64368785e-01] [0.00000000e+00 1.50662152e-01 6.43687848e-02] [5.00000000e-01 3.49337848e-01 5.64368785e-01] [5.00000000e-01 6.50662152e-01 6.43687848e-02]] cellpar = Cell([4.442666755537277, 25.07280569551607, 7.391491853882547]) forces = [[ 0.00000000e+00 3.67398219e-09 -1.78591703e-10] [ 0.00000000e+00 -3.67398219e-09 -1.78591703e-10] [ 0.00000000e+00 3.67398219e-09 -1.78591703e-10] [ 0.00000000e+00 -3.67398219e-09 -1.78591703e-10] [ 0.00000000e+00 -6.99840090e-10 7.01907682e-10] [ 0.00000000e+00 6.99840090e-10 7.01907682e-10] [ 0.00000000e+00 -6.99840090e-10 7.01907682e-10] [ 0.00000000e+00 6.99840090e-10 7.01907682e-10] [ 0.00000000e+00 -1.32016478e-09 -1.15886138e-09] [ 0.00000000e+00 1.32016478e-09 -1.15886138e-09] [ 0.00000000e+00 -1.32016478e-09 -1.15886138e-09] [ 0.00000000e+00 1.32016478e-09 -1.15886138e-09] [ 0.00000000e+00 6.57491388e-09 -3.17196602e-09] [ 0.00000000e+00 -6.57491388e-09 -3.17196602e-09] [ 0.00000000e+00 6.57491388e-09 -3.17196602e-09] [ 0.00000000e+00 -6.57491388e-09 -3.17196602e-09] [ 0.00000000e+00 -1.60222246e-09 -1.42456770e-09] [ 0.00000000e+00 1.60222246e-09 -1.42456770e-09] [ 0.00000000e+00 -1.60222246e-09 -1.42456770e-09] [ 0.00000000e+00 1.60222246e-09 -1.42456770e-09] [ 0.00000000e+00 7.91406226e-10 5.23207901e-09] [ 0.00000000e+00 -7.91406226e-10 5.23207901e-09] [ 0.00000000e+00 7.91406226e-10 5.23207901e-09] [ 0.00000000e+00 -7.91406226e-10 5.23207901e-09]] stress = [ 1.08822522e-11 5.36679769e-12 -5.13161691e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.9208577189220835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0