element(s): ['Rb'] AFLOW prototype label: A_oC52_20_a6c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3047', '0.66903408', '1.6328421', '0.10488746', '0.86109402', '0.73078471', '0.9934027', '0.12114209', '0.59332739', '0.93071311', '0.89356331', '0.47724685', '0.83043387', '0.39029415', '0.52206998', '0.853448', '0.13666906', '0.79439003', '0.79115743', '0.14658854', '0.23364616', '0.83421008'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] representative atom coordinates = [[0.10488746 0. 0. ] [0.36109402 0.23078471 0.9934027 ] [0.62114209 0.09332739 0.93071311] [0.39356331 0.97724685 0.83043387] [0.89029415 0.02206998 0.853448 ] [0.63666906 0.29439003 0.79115743] [0.64658854 0.73364616 0.83421008]] spacegroup = 20 cell = [[16.3047, 0, 0], [0, 10.9084, 0], [0, 0, 26.623]] ========================================= Step Time Energy fmax BFGS: 0 16:39:09 -38.904534 0.1200 BFGS: 1 16:39:09 -38.905499 0.1199 BFGS: 2 16:39:09 -38.929619 0.1164 BFGS: 3 16:39:09 -38.946468 0.1136 BFGS: 4 16:39:10 -38.956583 0.1107 BFGS: 5 16:39:10 -38.960885 0.1080 BFGS: 6 16:39:10 -38.961921 0.1076 BFGS: 7 16:39:10 -38.965809 0.1048 BFGS: 8 16:39:10 -38.970868 0.1016 BFGS: 9 16:39:10 -38.977330 0.0991 BFGS: 10 16:39:10 -38.984838 0.0957 BFGS: 11 16:39:10 -38.993177 0.0927 BFGS: 12 16:39:10 -39.002114 0.0893 BFGS: 13 16:39:10 -39.011425 0.0866 BFGS: 14 16:39:10 -39.020942 0.0839 BFGS: 15 16:39:10 -39.030542 0.0809 BFGS: 16 16:39:10 -39.040151 0.0777 BFGS: 17 16:39:11 -39.049662 0.0746 BFGS: 18 16:39:11 -39.058978 0.0717 BFGS: 19 16:39:11 -39.067964 0.0695 BFGS: 20 16:39:11 -39.076480 0.0670 BFGS: 21 16:39:11 -39.084527 0.0636 BFGS: 22 16:39:11 -39.092167 0.0610 BFGS: 23 16:39:11 -39.099308 0.0579 BFGS: 24 16:39:11 -39.105959 0.0553 BFGS: 25 16:39:11 -39.112050 0.0524 BFGS: 26 16:39:11 -39.117563 0.0494 BFGS: 27 16:39:11 -39.122534 0.0461 BFGS: 28 16:39:12 -39.126971 0.0431 BFGS: 29 16:39:12 -39.130857 0.0403 BFGS: 30 16:39:12 -39.134168 0.0370 BFGS: 31 16:39:12 -39.136986 0.0345 BFGS: 32 16:39:13 -39.139255 0.0313 BFGS: 33 16:39:13 -39.141013 0.0287 BFGS: 34 16:39:13 -39.142279 0.0255 BFGS: 35 16:39:13 -39.143117 0.0271 BFGS: 36 16:39:13 -39.143704 0.0285 BFGS: 37 16:39:14 -39.144208 0.0291 BFGS: 38 16:39:14 -39.145481 0.0293 BFGS: 39 16:39:14 -39.147594 0.0281 BFGS: 40 16:39:14 -39.150637 0.0251 BFGS: 41 16:39:14 -39.155133 0.0169 BFGS: 42 16:39:14 -39.157069 0.0166 BFGS: 43 16:39:14 -39.157912 0.0165 BFGS: 44 16:39:15 -39.158169 0.0153 BFGS: 45 16:39:15 -39.158289 0.0143 BFGS: 46 16:39:15 -39.158563 0.0139 BFGS: 47 16:39:15 -39.159273 0.0144 BFGS: 48 16:39:15 -39.160392 0.0147 BFGS: 49 16:39:15 -39.161643 0.0128 BFGS: 50 16:39:15 -39.162365 0.0097 BFGS: 51 16:39:16 -39.162592 0.0085 BFGS: 52 16:39:16 -39.162630 0.0087 BFGS: 53 16:39:16 -39.162660 0.0086 BFGS: 54 16:39:16 -39.162827 0.0097 BFGS: 55 16:39:16 -39.162949 0.0099 BFGS: 56 16:39:16 -39.163304 0.0104 BFGS: 57 16:39:17 -39.163451 0.0093 BFGS: 58 16:39:17 -39.163644 0.0085 BFGS: 59 16:39:17 -39.163748 0.0080 BFGS: 60 16:39:17 -39.163780 0.0074 BFGS: 61 16:39:17 -39.163799 0.0076 BFGS: 62 16:39:17 -39.163817 0.0077 BFGS: 63 16:39:17 -39.163911 0.0079 BFGS: 64 16:39:17 -39.164047 0.0078 BFGS: 65 16:39:17 -39.164292 0.0080 BFGS: 66 16:39:17 -39.164510 0.0071 BFGS: 67 16:39:18 -39.164587 0.0068 BFGS: 68 16:39:18 -39.164608 0.0068 BFGS: 69 16:39:18 -39.164614 0.0068 BFGS: 70 16:39:18 -39.164641 0.0068 BFGS: 71 16:39:18 -39.164687 0.0067 BFGS: 72 16:39:18 -39.164778 0.0070 BFGS: 73 16:39:18 -39.164873 0.0065 BFGS: 74 16:39:19 -39.164920 0.0069 BFGS: 75 16:39:19 -39.164936 0.0066 BFGS: 76 16:39:19 -39.164941 0.0066 BFGS: 77 16:39:19 -39.164953 0.0067 BFGS: 78 16:39:19 -39.164975 0.0068 BFGS: 79 16:39:19 -39.165036 0.0069 BFGS: 80 16:39:20 -39.165159 0.0067 BFGS: 81 16:39:20 -39.165355 0.0061 BFGS: 82 16:39:20 -39.165531 0.0051 BFGS: 83 16:39:20 -39.165603 0.0045 BFGS: 84 16:39:20 -39.165619 0.0044 BFGS: 85 16:39:20 -39.165629 0.0044 BFGS: 86 16:39:20 -39.165654 0.0043 BFGS: 87 16:39:20 -39.165707 0.0042 BFGS: 88 16:39:20 -39.165810 0.0039 BFGS: 89 16:39:21 -39.165941 0.0033 BFGS: 90 16:39:21 -39.166025 0.0031 BFGS: 91 16:39:21 -39.166047 0.0030 BFGS: 92 16:39:21 -39.166054 0.0029 BFGS: 93 16:39:21 -39.166061 0.0029 BFGS: 94 16:39:21 -39.166087 0.0029 BFGS: 95 16:39:21 -39.166139 0.0029 BFGS: 96 16:39:21 -39.166248 0.0032 BFGS: 97 16:39:21 -39.166401 0.0040 BFGS: 98 16:39:21 -39.166537 0.0043 BFGS: 99 16:39:21 -39.166580 0.0039 BFGS: 100 16:39:21 -39.166595 0.0037 BFGS: 101 16:39:22 -39.166603 0.0039 BFGS: 102 16:39:22 -39.166630 0.0041 BFGS: 103 16:39:22 -39.166690 0.0046 BFGS: 104 16:39:22 -39.166782 0.0055 BFGS: 105 16:39:22 -39.166885 0.0056 BFGS: 106 16:39:22 -39.166923 0.0051 BFGS: 107 16:39:22 -39.166938 0.0048 BFGS: 108 16:39:22 -39.166943 0.0047 BFGS: 109 16:39:22 -39.166947 0.0045 BFGS: 110 16:39:22 -39.166963 0.0042 BFGS: 111 16:39:22 -39.166990 0.0039 BFGS: 112 16:39:23 -39.167051 0.0043 BFGS: 113 16:39:23 -39.167158 0.0047 BFGS: 114 16:39:23 -39.167284 0.0046 BFGS: 115 16:39:23 -39.167357 0.0046 BFGS: 116 16:39:23 -39.167377 0.0050 BFGS: 117 16:39:23 -39.167384 0.0052 BFGS: 118 16:39:23 -39.167389 0.0052 BFGS: 119 16:39:23 -39.167448 0.0053 BFGS: 120 16:39:23 -39.167515 0.0054 BFGS: 121 16:39:24 -39.167666 0.0051 BFGS: 122 16:39:24 -39.167811 0.0053 BFGS: 123 16:39:24 -39.167865 0.0051 BFGS: 124 16:39:24 -39.167883 0.0049 BFGS: 125 16:39:24 -39.167888 0.0049 BFGS: 126 16:39:24 -39.167912 0.0048 BFGS: 127 16:39:24 -39.167959 0.0048 BFGS: 128 16:39:24 -39.168068 0.0046 BFGS: 129 16:39:24 -39.168244 0.0043 BFGS: 130 16:39:24 -39.168424 0.0037 BFGS: 131 16:39:24 -39.168506 0.0040 BFGS: 132 16:39:25 -39.168535 0.0039 BFGS: 133 16:39:25 -39.168543 0.0039 BFGS: 134 16:39:25 -39.168553 0.0039 BFGS: 135 16:39:25 -39.168448 0.0049 BFGS: 136 16:39:25 -39.168595 0.0037 BFGS: 137 16:39:25 -39.168622 0.0037 BFGS: 138 16:39:25 -39.168904 0.0033 BFGS: 139 16:39:25 -39.169141 0.0033 BFGS: 140 16:39:25 -39.169292 0.0040 BFGS: 141 16:39:25 -39.169414 0.0033 BFGS: 142 16:39:25 -39.169520 0.0029 BFGS: 143 16:39:25 -39.169586 0.0029 BFGS: 144 16:39:26 -39.169606 0.0023 BFGS: 145 16:39:26 -39.169613 0.0024 BFGS: 146 16:39:26 -39.169618 0.0026 BFGS: 147 16:39:26 -39.169620 0.0027 BFGS: 148 16:39:26 -39.169632 0.0028 BFGS: 149 16:39:26 -39.169656 0.0029 BFGS: 150 16:39:26 -39.169708 0.0029 BFGS: 151 16:39:26 -39.169806 0.0025 BFGS: 152 16:39:26 -39.169890 0.0025 BFGS: 153 16:39:26 -39.170038 0.0028 BFGS: 154 16:39:26 -39.170107 0.0024 BFGS: 155 16:39:26 -39.170123 0.0022 BFGS: 156 16:39:26 -39.170139 0.0021 BFGS: 157 16:39:26 -39.170144 0.0019 BFGS: 158 16:39:26 -39.170146 0.0019 BFGS: 159 16:39:26 -39.170148 0.0019 BFGS: 160 16:39:26 -39.170153 0.0019 BFGS: 161 16:39:26 -39.170163 0.0020 BFGS: 162 16:39:27 -39.170186 0.0021 BFGS: 163 16:39:27 -39.170222 0.0029 BFGS: 164 16:39:27 -39.170276 0.0022 BFGS: 165 16:39:27 -39.170398 0.0011 BFGS: 166 16:39:27 -39.170419 0.0009 BFGS: 167 16:39:27 -39.170423 0.0009 BFGS: 168 16:39:27 -39.170420 0.0012 BFGS: 169 16:39:27 -39.170427 0.0010 BFGS: 170 16:39:27 -39.170427 0.0009 BFGS: 171 16:39:27 -39.170429 0.0009 BFGS: 172 16:39:27 -39.170430 0.0009 BFGS: 173 16:39:27 -39.170434 0.0009 BFGS: 174 16:39:27 -39.170441 0.0008 BFGS: 175 16:39:27 -39.170457 0.0008 BFGS: 176 16:39:27 -39.170483 0.0006 BFGS: 177 16:39:27 -39.170510 0.0004 BFGS: 178 16:39:27 -39.170524 0.0004 BFGS: 179 16:39:27 -39.170527 0.0003 BFGS: 180 16:39:27 -39.170527 0.0003 BFGS: 181 16:39:27 -39.170527 0.0003 BFGS: 182 16:39:27 -39.170527 0.0003 BFGS: 183 16:39:27 -39.170528 0.0003 BFGS: 184 16:39:27 -39.170528 0.0003 BFGS: 185 16:39:27 -39.170529 0.0003 BFGS: 186 16:39:27 -39.170532 0.0004 BFGS: 187 16:39:27 -39.170535 0.0004 BFGS: 188 16:39:28 -39.170539 0.0003 BFGS: 189 16:39:28 -39.170540 0.0002 BFGS: 190 16:39:28 -39.170540 0.0002 BFGS: 191 16:39:28 -39.170540 0.0002 BFGS: 192 16:39:28 -39.170540 0.0002 BFGS: 193 16:39:28 -39.170540 0.0001 BFGS: 194 16:39:28 -39.170540 0.0001 BFGS: 195 16:39:28 -39.170541 0.0001 BFGS: 196 16:39:28 -39.170542 0.0001 BFGS: 197 16:39:28 -39.170544 0.0001 BFGS: 198 16:39:28 -39.170547 0.0002 BFGS: 199 16:39:28 -39.170549 0.0002 BFGS: 200 16:39:28 -39.170549 0.0002 BFGS: 201 16:39:28 -39.170549 0.0002 BFGS: 202 16:39:28 -39.170549 0.0002 BFGS: 203 16:39:28 -39.170549 0.0002 BFGS: 204 16:39:28 -39.170549 0.0001 BFGS: 205 16:39:28 -39.170549 0.0001 BFGS: 206 16:39:28 -39.170550 0.0001 BFGS: 207 16:39:28 -39.170551 0.0001 BFGS: 208 16:39:28 -39.170552 0.0001 BFGS: 209 16:39:28 -39.170554 0.0001 BFGS: 210 16:39:28 -39.170555 0.0000 BFGS: 211 16:39:28 -39.170555 0.0000 BFGS: 212 16:39:29 -39.170555 0.0000 BFGS: 213 16:39:29 -39.170555 0.0000 BFGS: 214 16:39:29 -39.170555 0.0000 BFGS: 215 16:39:29 -39.170555 0.0000 BFGS: 216 16:39:29 -39.170555 0.0000 BFGS: 217 16:39:29 -39.170555 0.0000 BFGS: 218 16:39:29 -39.170555 0.0000 BFGS: 219 16:39:29 -39.170555 0.0000 BFGS: 220 16:39:29 -39.170555 0.0000 BFGS: 221 16:39:29 -39.170555 0.0000 BFGS: 222 16:39:29 -39.170555 0.0000 BFGS: 223 16:39:29 -39.170555 0.0000 BFGS: 224 16:39:29 -39.170555 0.0000 BFGS: 225 16:39:29 -39.170555 0.0000 BFGS: 226 16:39:29 -39.170555 0.0000 BFGS: 227 16:39:29 -39.170555 0.0000 BFGS: 228 16:39:29 -39.170555 0.0000 BFGS: 229 16:39:29 -39.170555 0.0000 BFGS: 230 16:39:29 -39.170555 0.0000 BFGS: 231 16:39:29 -39.170555 0.0000 BFGS: 232 16:39:29 -39.170555 0.0000 BFGS: 233 16:39:29 -39.170555 0.0000 BFGS: 234 16:39:29 -39.170555 0.0000 BFGS: 235 16:39:29 -39.170555 0.0000 BFGS: 236 16:39:29 -39.170555 0.0000 BFGS: 237 16:39:29 -39.170555 0.0000 BFGS: 238 16:39:29 -39.170555 0.0000 BFGS: 239 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1179 16:40:20 -39.170555 0.0000 BFGS: 1180 16:40:20 -39.170555 0.0000 BFGS: 1181 16:40:20 -39.170555 0.0000 BFGS: 1182 16:40:20 -39.170555 0.0000 BFGS: 1183 16:40:20 -39.170555 0.0000 BFGS: 1184 16:40:20 -39.170555 0.0000 BFGS: 1185 16:40:20 -39.170555 0.0000 BFGS: 1186 16:40:20 -39.170555 0.0000 BFGS: 1187 16:40:20 -39.170555 0.0000 BFGS: 1188 16:40:20 -39.170555 0.0000 BFGS: 1189 16:40:21 -39.170555 0.0000 BFGS: 1190 16:40:21 -39.170555 0.0000 BFGS: 1191 16:40:21 -39.170555 0.0000 BFGS: 1192 16:40:21 -39.170555 0.0000 BFGS: 1193 16:40:21 -39.170555 0.0000 BFGS: 1194 16:40:21 -39.170555 0.0000 BFGS: 1195 16:40:21 -39.170555 0.0000 BFGS: 1196 16:40:21 -39.170555 0.0000 BFGS: 1197 16:40:21 -39.170555 0.0000 BFGS: 1198 16:40:21 -39.170555 0.0000 BFGS: 1199 16:40:21 -39.170555 0.0000 BFGS: 1200 16:40:21 -39.170555 0.0000 BFGS: 1201 16:40:21 -39.170555 0.0000 BFGS: 1202 16:40:21 -39.170555 0.0000 BFGS: 1203 16:40:22 -39.170555 0.0000 BFGS: 1204 16:40:22 -39.170555 0.0000 BFGS: 1205 16:40:22 -39.170555 0.0000 BFGS: 1206 16:40:22 -39.170555 0.0000 BFGS: 1207 16:40:22 -39.170555 0.0000 BFGS: 1208 16:40:22 -39.170555 0.0000 BFGS: 1209 16:40:22 -39.170555 0.0000 BFGS: 1210 16:40:22 -39.170555 0.0000 BFGS: 1211 16:40:22 -39.170555 0.0000 BFGS: 1212 16:40:22 -39.170555 0.0000 BFGS: 1213 16:40:22 -39.170555 0.0000 BFGS: 1214 16:40:22 -39.170555 0.0000 BFGS: 1215 16:40:22 -39.170555 0.0000 BFGS: 1216 16:40:23 -39.170555 0.0000 BFGS: 1217 16:40:23 -39.170555 0.0000 BFGS: 1218 16:40:23 -39.170555 0.0000 BFGS: 1219 16:40:23 -39.170555 0.0000 BFGS: 1220 16:40:23 -39.170555 0.0000 BFGS: 1221 16:40:23 -39.170555 0.0000 BFGS: 1222 16:40:23 -39.170555 0.0000 BFGS: 1223 16:40:23 -39.170555 0.0000 BFGS: 1224 16:40:23 -39.170555 0.0000 BFGS: 1225 16:40:23 -39.170555 0.0000 BFGS: 1226 16:40:23 -39.170555 0.0000 BFGS: 1227 16:40:23 -39.170555 0.0000 BFGS: 1228 16:40:23 -39.170555 0.0000 BFGS: 1229 16:40:23 -39.170555 0.0000 BFGS: 1230 16:40:24 -39.170555 0.0000 BFGS: 1231 16:40:24 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1284 16:40:26 -39.170555 0.0000 BFGS: 1285 16:40:26 -39.170555 0.0000 BFGS: 1286 16:40:27 -39.170555 0.0000 BFGS: 1287 16:40:27 -39.170555 0.0000 BFGS: 1288 16:40:27 -39.170555 0.0000 BFGS: 1289 16:40:27 -39.170555 0.0000 BFGS: 1290 16:40:27 -39.170555 0.0000 BFGS: 1291 16:40:27 -39.170555 0.0000 BFGS: 1292 16:40:27 -39.170555 0.0000 BFGS: 1293 16:40:27 -39.170555 0.0000 BFGS: 1294 16:40:27 -39.170555 0.0000 BFGS: 1295 16:40:27 -39.170555 0.0000 BFGS: 1296 16:40:27 -39.170555 0.0000 BFGS: 1297 16:40:27 -39.170555 0.0000 BFGS: 1298 16:40:27 -39.170555 0.0000 BFGS: 1299 16:40:27 -39.170555 0.0000 BFGS: 1300 16:40:27 -39.170555 0.0000 BFGS: 1301 16:40:27 -39.170555 0.0000 BFGS: 1302 16:40:27 -39.170555 0.0000 BFGS: 1303 16:40:27 -39.170555 0.0000 BFGS: 1304 16:40:27 -39.170555 0.0000 BFGS: 1305 16:40:27 -39.170555 0.0000 BFGS: 1306 16:40:27 -39.170555 0.0000 BFGS: 1307 16:40:27 -39.170555 0.0000 BFGS: 1308 16:40:27 -39.170555 0.0000 BFGS: 1309 16:40:28 -39.170555 0.0000 BFGS: 1310 16:40:28 -39.170555 0.0000 BFGS: 1311 16:40:28 -39.170555 0.0000 BFGS: 1312 16:40:28 -39.170555 0.0000 BFGS: 1313 16:40:28 -39.170555 0.0000 BFGS: 1314 16:40:28 -39.170555 0.0000 BFGS: 1315 16:40:28 -39.170555 0.0000 BFGS: 1316 16:40:28 -39.170555 0.0000 BFGS: 1317 16:40:28 -39.170555 0.0000 BFGS: 1318 16:40:28 -39.170555 0.0000 BFGS: 1319 16:40:28 -39.170555 0.0000 BFGS: 1320 16:40:28 -39.170555 0.0000 BFGS: 1321 16:40:28 -39.170555 0.0000 BFGS: 1322 16:40:28 -39.170555 0.0000 BFGS: 1323 16:40:28 -39.170555 0.0000 BFGS: 1324 16:40:28 -39.170555 0.0000 BFGS: 1325 16:40:28 -39.170555 0.0000 BFGS: 1326 16:40:28 -39.170555 0.0000 BFGS: 1327 16:40:28 -39.170555 0.0000 BFGS: 1328 16:40:28 -39.170555 0.0000 BFGS: 1329 16:40:28 -39.170555 0.0000 BFGS: 1330 16:40:28 -39.170555 0.0000 BFGS: 1331 16:40:28 -39.170555 0.0000 BFGS: 1332 16:40:28 -39.170555 0.0000 BFGS: 1333 16:40:28 -39.170555 0.0000 BFGS: 1334 16:40:29 -39.170555 0.0000 BFGS: 1335 16:40:29 -39.170555 0.0000 BFGS: 1336 16:40:29 -39.170555 0.0000 BFGS: 1337 16:40:29 -39.170555 0.0000 BFGS: 1338 16:40:29 -39.170555 0.0000 BFGS: 1339 16:40:29 -39.170555 0.0000 BFGS: 1340 16:40:29 -39.170555 0.0000 BFGS: 1341 16:40:29 -39.170555 0.0000 BFGS: 1342 16:40:29 -39.170555 0.0000 BFGS: 1343 16:40:29 -39.170555 0.0000 BFGS: 1344 16:40:29 -39.170555 0.0000 BFGS: 1345 16:40:29 -39.170555 0.0000 BFGS: 1346 16:40:29 -39.170555 0.0000 BFGS: 1347 16:40:29 -39.170555 0.0000 BFGS: 1348 16:40:29 -39.170555 0.0000 BFGS: 1349 16:40:29 -39.170555 0.0000 BFGS: 1350 16:40:29 -39.170555 0.0000 BFGS: 1351 16:40:29 -39.170555 0.0000 BFGS: 1352 16:40:29 -39.170555 0.0000 BFGS: 1353 16:40:29 -39.170555 0.0000 BFGS: 1354 16:40:29 -39.170555 0.0000 BFGS: 1355 16:40:29 -39.170555 0.0000 BFGS: 1356 16:40:29 -39.170555 0.0000 BFGS: 1357 16:40:29 -39.170555 0.0000 BFGS: 1358 16:40:29 -39.170555 0.0000 BFGS: 1359 16:40:29 -39.170555 0.0000 BFGS: 1360 16:40:30 -39.170555 0.0000 BFGS: 1361 16:40:30 -39.170555 0.0000 BFGS: 1362 16:40:30 -39.170555 0.0000 BFGS: 1363 16:40:30 -39.170555 0.0000 BFGS: 1364 16:40:30 -39.170555 0.0000 BFGS: 1365 16:40:30 -39.170555 0.0000 BFGS: 1366 16:40:30 -39.170555 0.0000 BFGS: 1367 16:40:30 -39.170555 0.0000 BFGS: 1368 16:40:30 -39.170555 0.0000 BFGS: 1369 16:40:30 -39.170555 0.0000 BFGS: 1370 16:40:30 -39.170555 0.0000 BFGS: 1371 16:40:30 -39.170555 0.0000 BFGS: 1372 16:40:30 -39.170555 0.0000 BFGS: 1373 16:40:30 -39.170555 0.0000 BFGS: 1374 16:40:30 -39.170555 0.0000 BFGS: 1375 16:40:30 -39.170555 0.0000 BFGS: 1376 16:40:30 -39.170555 0.0000 BFGS: 1377 16:40:30 -39.170555 0.0000 BFGS: 1378 16:40:30 -39.170555 0.0000 BFGS: 1379 16:40:30 -39.170555 0.0000 BFGS: 1380 16:40:30 -39.170555 0.0000 BFGS: 1381 16:40:30 -39.170555 0.0000 BFGS: 1382 16:40:30 -39.170555 0.0000 BFGS: 1383 16:40:30 -39.170555 0.0000 BFGS: 1384 16:40:30 -39.170555 0.0000 BFGS: 1385 16:40:30 -39.170555 0.0000 BFGS: 1386 16:40:31 -39.170555 0.0000 BFGS: 1387 16:40:31 -39.170555 0.0000 BFGS: 1388 16:40:31 -39.170555 0.0000 BFGS: 1389 16:40:31 -39.170555 0.0000 BFGS: 1390 16:40:31 -39.170555 0.0000 BFGS: 1391 16:40:31 -39.170555 0.0000 BFGS: 1392 16:40:31 -39.170555 0.0000 BFGS: 1393 16:40:31 -39.170555 0.0000 Minimization converged after 1393 steps. Maximum force component: 8.785364882592746e-09 eV/Angstrom Maximum stress component: 6.6342632326358435e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.05827570e-01 3.18559758e-36 0.00000000e+00] [8.94172430e-01 0.00000000e+00 5.00000000e-01] [6.05827570e-01 5.00000000e-01 0.00000000e+00] [3.94172430e-01 5.00000000e-01 5.00000000e-01] [3.60474865e-01 2.25049818e-01 9.90154997e-01] [6.39525135e-01 7.74950182e-01 4.90154997e-01] [6.39525135e-01 2.25049818e-01 5.09845003e-01] [3.60474865e-01 7.74950182e-01 9.84500338e-03] [8.60474865e-01 7.25049818e-01 9.90154997e-01] [1.39525135e-01 2.74950182e-01 4.90154997e-01] [1.39525135e-01 7.25049818e-01 5.09845003e-01] [8.60474865e-01 2.74950182e-01 9.84500338e-03] [6.22061168e-01 9.89285924e-02 9.30730005e-01] [3.77938832e-01 9.01071408e-01 4.30730005e-01] [3.77938832e-01 9.89285924e-02 5.69269995e-01] [6.22061168e-01 9.01071408e-01 6.92699948e-02] [1.22061168e-01 5.98928592e-01 9.30730005e-01] [8.77938832e-01 4.01071408e-01 4.30730005e-01] [8.77938832e-01 5.98928592e-01 5.69269995e-01] [1.22061168e-01 4.01071408e-01 6.92699948e-02] [3.92829349e-01 9.77023163e-01 8.28688677e-01] [6.07170651e-01 2.29768365e-02 3.28688677e-01] [6.07170651e-01 9.77023163e-01 6.71311323e-01] [3.92829349e-01 2.29768365e-02 1.71311323e-01] [8.92829349e-01 4.77023163e-01 8.28688677e-01] [1.07170651e-01 5.22976837e-01 3.28688677e-01] [1.07170651e-01 4.77023163e-01 6.71311323e-01] [8.92829349e-01 5.22976837e-01 1.71311323e-01] [8.90589849e-01 3.22729569e-02 8.55282714e-01] [1.09410151e-01 9.67727043e-01 3.55282714e-01] [1.09410151e-01 3.22729569e-02 6.44717286e-01] [8.90589849e-01 9.67727043e-01 1.44717286e-01] [3.90589849e-01 5.32272957e-01 8.55282714e-01] [6.09410151e-01 4.67727043e-01 3.55282714e-01] [6.09410151e-01 5.32272957e-01 6.44717286e-01] [3.90589849e-01 4.67727043e-01 1.44717286e-01] [6.36333159e-01 3.05640625e-01 7.90480966e-01] [3.63666841e-01 6.94359375e-01 2.90480966e-01] [3.63666841e-01 3.05640625e-01 7.09519034e-01] [6.36333159e-01 6.94359375e-01 2.09519034e-01] [1.36333159e-01 8.05640625e-01 7.90480966e-01] [8.63666841e-01 1.94359375e-01 2.90480966e-01] [8.63666841e-01 8.05640625e-01 7.09519034e-01] [1.36333159e-01 1.94359375e-01 2.09519034e-01] [6.45184823e-01 7.34863793e-01 8.35738839e-01] [3.54815177e-01 2.65136207e-01 3.35738839e-01] [3.54815177e-01 7.34863793e-01 6.64261161e-01] [6.45184823e-01 2.65136207e-01 1.64261161e-01] [1.45184823e-01 2.34863793e-01 8.35738839e-01] [8.54815177e-01 7.65136207e-01 3.35738839e-01] [8.54815177e-01 2.34863793e-01 6.64261161e-01] [1.45184823e-01 7.65136207e-01 1.64261161e-01]] cellpar = Cell([16.95202553550083, 11.459376255684969, 26.61855825453095]) forces = [[-2.54691390e-09 1.41247718e-31 0.00000000e+00] [ 2.54691390e-09 -1.41247718e-31 0.00000000e+00] [-2.54691390e-09 0.00000000e+00 0.00000000e+00] [ 2.54691390e-09 0.00000000e+00 0.00000000e+00] [-1.03598383e-09 1.31009033e-09 7.02735652e-10] [ 1.03598383e-09 -1.31009033e-09 7.02735652e-10] [ 1.03598383e-09 1.31009033e-09 -7.02735652e-10] [-1.03598383e-09 -1.31009033e-09 -7.02735652e-10] [-1.03598383e-09 1.31009033e-09 7.02735652e-10] [ 1.03598383e-09 -1.31009033e-09 7.02735652e-10] [ 1.03598383e-09 1.31009033e-09 -7.02735652e-10] [-1.03598383e-09 -1.31009033e-09 -7.02735652e-10] [-1.61116088e-10 8.78536488e-09 3.80763179e-09] [ 1.61116088e-10 -8.78536488e-09 3.80763179e-09] [ 1.61116088e-10 8.78536488e-09 -3.80763179e-09] [-1.61116088e-10 -8.78536488e-09 -3.80763179e-09] [-1.61116088e-10 8.78536488e-09 3.80763179e-09] [ 1.61116088e-10 -8.78536488e-09 3.80763179e-09] [ 1.61116088e-10 8.78536488e-09 -3.80763179e-09] [-1.61116088e-10 -8.78536488e-09 -3.80763179e-09] [ 1.48645542e-10 1.05026430e-09 3.10315399e-09] [-1.48645542e-10 -1.05026430e-09 3.10315399e-09] [-1.48645542e-10 1.05026430e-09 -3.10315399e-09] [ 1.48645542e-10 -1.05026430e-09 -3.10315399e-09] [ 1.48645542e-10 1.05026430e-09 3.10315399e-09] [-1.48645542e-10 -1.05026430e-09 3.10315399e-09] [-1.48645542e-10 1.05026430e-09 -3.10315399e-09] [ 1.48645542e-10 -1.05026430e-09 -3.10315399e-09] [ 1.00048357e-09 -8.44619333e-10 -4.18864519e-09] [-1.00048357e-09 8.44619333e-10 -4.18864519e-09] [-1.00048357e-09 -8.44619333e-10 4.18864519e-09] [ 1.00048357e-09 8.44619333e-10 4.18864519e-09] [ 1.00048357e-09 -8.44619333e-10 -4.18864519e-09] [-1.00048357e-09 8.44619333e-10 -4.18864519e-09] [-1.00048357e-09 -8.44619333e-10 4.18864519e-09] [ 1.00048357e-09 8.44619333e-10 4.18864519e-09] [ 4.75701038e-09 -3.45588801e-09 -3.47754003e-09] [-4.75701038e-09 3.45588801e-09 -3.47754003e-09] [-4.75701038e-09 -3.45588801e-09 3.47754003e-09] [ 4.75701038e-09 3.45588801e-09 3.47754003e-09] [ 4.75701038e-09 -3.45588801e-09 -3.47754003e-09] [-4.75701038e-09 3.45588801e-09 -3.47754003e-09] [-4.75701038e-09 -3.45588801e-09 3.47754003e-09] [ 4.75701038e-09 3.45588801e-09 3.47754003e-09] [-2.78750458e-09 2.98662129e-09 6.36996401e-09] [ 2.78750458e-09 -2.98662129e-09 6.36996401e-09] [ 2.78750458e-09 2.98662129e-09 -6.36996401e-09] [-2.78750458e-09 -2.98662129e-09 -6.36996401e-09] [-2.78750458e-09 2.98662129e-09 6.36996401e-09] [ 2.78750458e-09 -2.98662129e-09 6.36996401e-09] [ 2.78750458e-09 2.98662129e-09 -6.36996401e-09] [-2.78750458e-09 -2.98662129e-09 -6.36996401e-09]] stress = [ 4.76539906e-12 -6.63426323e-12 3.04401593e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7532799032048666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0