element(s): ['Ge'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 18:25:27 -655.318772 2.2505 BFGS: 1 18:25:27 -659.212387 2.3462 BFGS: 2 18:25:27 -663.535798 2.4068 BFGS: 3 18:25:28 -666.803542 2.4222 BFGS: 4 18:25:29 -669.461255 2.4133 BFGS: 5 18:25:30 -671.733581 2.3930 BFGS: 6 18:25:30 -673.724851 2.3659 BFGS: 7 18:25:31 -675.495247 2.3331 BFGS: 8 18:25:31 -677.088918 2.2963 BFGS: 9 18:25:32 -678.535683 2.2591 BFGS: 10 18:25:33 -679.852184 2.2253 BFGS: 11 18:25:33 -681.047067 2.1974 BFGS: 12 18:25:34 -682.126967 2.1766 BFGS: 13 18:25:34 -683.098984 2.1618 BFGS: 14 18:25:35 -683.971032 2.1507 BFGS: 15 18:25:36 -684.752693 2.1421 BFGS: 16 18:25:37 -685.454983 2.1353 BFGS: 17 18:25:38 -686.089690 2.1299 BFGS: 18 18:25:39 -686.668224 2.1254 BFGS: 19 18:25:40 -687.201079 2.1205 BFGS: 20 18:25:40 -687.696172 2.1148 BFGS: 21 18:25:41 -688.158945 2.1085 BFGS: 22 18:25:41 -688.593647 2.1016 BFGS: 23 18:25:42 -689.003798 2.0941 BFGS: 24 18:25:42 -689.392425 2.0861 BFGS: 25 18:25:43 -689.762182 2.0777 BFGS: 26 18:25:44 -690.115425 2.0690 BFGS: 27 18:25:44 -690.454239 2.0600 BFGS: 28 18:25:46 -690.780473 2.0507 BFGS: 29 18:25:46 -691.095755 2.0412 BFGS: 30 18:25:47 -691.401514 2.0315 BFGS: 31 18:25:48 -691.698998 2.0217 BFGS: 32 18:25:48 -691.989295 2.0117 BFGS: 33 18:25:49 -692.273347 2.0016 BFGS: 34 18:25:50 -692.551969 1.9914 BFGS: 35 18:25:51 -692.825867 1.9812 BFGS: 36 18:25:52 -693.095647 1.9708 BFGS: 37 18:25:53 -693.361832 1.9604 BFGS: 38 18:25:53 -693.624873 1.9500 BFGS: 39 18:25:54 -693.885158 1.9395 BFGS: 40 18:25:55 -694.143020 1.9290 BFGS: 41 18:25:56 -694.398746 1.9184 BFGS: 42 18:25:57 -694.652582 1.9079 BFGS: 43 18:25:57 -694.904739 1.8973 BFGS: 44 18:25:58 -695.155401 1.8867 BFGS: 45 18:25:58 -695.404734 1.8761 BFGS: 46 18:25:59 -695.652890 1.8656 BFGS: 47 18:25:59 -695.899994 1.8552 BFGS: 48 18:26:00 -696.146145 1.8448 BFGS: 49 18:26:00 -696.391424 1.8345 BFGS: 50 18:26:01 -696.635894 1.8242 BFGS: 51 18:26:01 -696.879610 1.8140 BFGS: 52 18:26:02 -697.122612 1.8038 BFGS: 53 18:26:02 -697.364934 1.7936 BFGS: 54 18:26:03 -697.606603 1.7835 BFGS: 55 18:26:04 -697.847638 1.7735 BFGS: 56 18:26:04 -698.088054 1.7635 BFGS: 57 18:26:06 -698.327863 1.7535 BFGS: 58 18:26:06 -698.567070 1.7435 BFGS: 59 18:26:07 -698.805681 1.7336 BFGS: 60 18:26:08 -699.043695 1.7237 BFGS: 61 18:26:09 -699.281111 1.7139 BFGS: 62 18:26:10 -699.517927 1.7040 BFGS: 63 18:26:11 -699.754137 1.6942 BFGS: 64 18:26:12 -699.989735 1.6845 BFGS: 65 18:26:13 -700.224711 1.6747 BFGS: 66 18:26:13 -700.459058 1.6650 BFGS: 67 18:26:14 -700.692765 1.6553 BFGS: 68 18:26:14 -700.925821 1.6457 BFGS: 69 18:26:15 -701.158214 1.6361 BFGS: 70 18:26:16 -701.389933 1.6264 BFGS: 71 18:26:17 -701.620964 1.6169 BFGS: 72 18:26:17 -701.851295 1.6073 BFGS: 73 18:26:18 -702.080911 1.5978 BFGS: 74 18:26:18 -702.309799 1.5883 BFGS: 75 18:26:19 -702.537944 1.5788 BFGS: 76 18:26:20 -702.765334 1.5693 BFGS: 77 18:26:20 -702.991953 1.5599 BFGS: 78 18:26:21 -703.217787 1.5504 BFGS: 79 18:26:21 -703.442823 1.5410 BFGS: 80 18:26:22 -703.667045 1.5317 BFGS: 81 18:26:23 -703.890439 1.5223 BFGS: 82 18:26:23 -704.112992 1.5130 BFGS: 83 18:26:24 -704.334690 1.5036 BFGS: 84 18:26:24 -704.555519 1.4943 BFGS: 85 18:26:25 -704.775464 1.4851 BFGS: 86 18:26:25 -704.994514 1.4758 BFGS: 87 18:26:26 -705.212655 1.4666 BFGS: 88 18:26:26 -705.429873 1.4574 BFGS: 89 18:26:27 -705.646156 1.4482 BFGS: 90 18:26:27 -705.861493 1.4390 BFGS: 91 18:26:28 -706.075870 1.4298 BFGS: 92 18:26:28 -706.289276 1.4207 BFGS: 93 18:26:29 -706.501700 1.4116 BFGS: 94 18:26:29 -706.713129 1.4025 BFGS: 95 18:26:30 -706.923555 1.3934 BFGS: 96 18:26:30 -707.132964 1.3843 BFGS: 97 18:26:31 -707.341349 1.3753 BFGS: 98 18:26:31 -707.548698 1.3663 BFGS: 99 18:26:31 -707.755002 1.3573 BFGS: 100 18:26:32 -707.960251 1.3483 BFGS: 101 18:26:32 -708.164438 1.3393 BFGS: 102 18:26:32 -708.367552 1.3304 BFGS: 103 18:26:33 -708.569587 1.3215 BFGS: 104 18:26:33 -708.770533 1.3126 BFGS: 105 18:26:34 -708.970383 1.3037 BFGS: 106 18:26:34 -709.169131 1.2948 BFGS: 107 18:26:35 -709.366768 1.2860 BFGS: 108 18:26:35 -709.563288 1.2772 BFGS: 109 18:26:36 -709.758685 1.2684 BFGS: 110 18:26:36 -709.952953 1.2596 BFGS: 111 18:26:36 -710.146086 1.2508 BFGS: 112 18:26:36 -710.338078 1.2421 BFGS: 113 18:26:36 -710.528924 1.2334 BFGS: 114 18:26:37 -710.718620 1.2247 BFGS: 115 18:26:37 -710.907160 1.2160 BFGS: 116 18:26:37 -711.094541 1.2073 BFGS: 117 18:26:38 -711.280758 1.1987 BFGS: 118 18:26:38 -711.465812 1.1901 BFGS: 119 18:26:39 -711.649710 1.1815 BFGS: 120 18:26:39 -711.832459 1.1730 BFGS: 121 18:26:39 -712.014066 1.1645 BFGS: 122 18:26:41 -712.194533 1.1560 BFGS: 123 18:26:42 -712.373863 1.1475 BFGS: 124 18:26:43 -712.552060 1.1391 BFGS: 125 18:26:44 -712.729123 1.1307 BFGS: 126 18:26:45 -712.905055 1.1223 BFGS: 127 18:26:46 -713.079857 1.1139 BFGS: 128 18:26:47 -713.253529 1.1056 BFGS: 129 18:26:48 -713.426072 1.0973 BFGS: 130 18:26:48 -713.597486 1.0890 BFGS: 131 18:26:49 -713.767772 1.0808 BFGS: 132 18:26:49 -713.936931 1.0726 BFGS: 133 18:26:50 -714.104963 1.0644 BFGS: 134 18:26:51 -714.271869 1.0562 BFGS: 135 18:26:52 -714.437648 1.0481 BFGS: 136 18:26:53 -714.602303 1.0400 BFGS: 137 18:26:54 -714.765834 1.0319 BFGS: 138 18:26:55 -714.928241 1.0239 BFGS: 139 18:26:55 -715.089526 1.0159 BFGS: 140 18:26:56 -715.249689 1.0079 BFGS: 141 18:26:57 -715.408732 0.9999 BFGS: 142 18:26:58 -715.566655 0.9919 BFGS: 143 18:26:59 -715.723460 0.9840 BFGS: 144 18:26:59 -715.879148 0.9761 BFGS: 145 18:27:01 -716.033720 0.9683 BFGS: 146 18:27:01 -716.187178 0.9604 BFGS: 147 18:27:03 -716.339524 0.9526 BFGS: 148 18:27:03 -716.490758 0.9448 BFGS: 149 18:27:04 -716.640882 0.9371 BFGS: 150 18:27:05 -716.789897 0.9293 BFGS: 151 18:27:06 -716.937806 0.9216 BFGS: 152 18:27:06 -717.084611 0.9139 BFGS: 153 18:27:07 -717.230312 0.9063 BFGS: 154 18:27:07 -717.374911 0.8986 BFGS: 155 18:27:08 -717.518411 0.8910 BFGS: 156 18:27:09 -717.660813 0.8834 BFGS: 157 18:27:10 -717.802119 0.8758 BFGS: 158 18:27:11 -717.942331 0.8683 BFGS: 159 18:27:11 -718.081451 0.8608 BFGS: 160 18:27:12 -718.219480 0.8533 BFGS: 161 18:27:12 -718.356421 0.8458 BFGS: 162 18:27:13 -718.492276 0.8384 BFGS: 163 18:27:13 -718.627047 0.8309 BFGS: 164 18:27:14 -718.760735 0.8235 BFGS: 165 18:27:14 -718.893343 0.8161 BFGS: 166 18:27:15 -719.024873 0.8088 BFGS: 167 18:27:15 -719.155327 0.8014 BFGS: 168 18:27:16 -719.284706 0.7941 BFGS: 169 18:27:16 -719.413013 0.7868 BFGS: 170 18:27:16 -719.540250 0.7796 BFGS: 171 18:27:17 -719.666419 0.7723 BFGS: 172 18:27:17 -719.791521 0.7651 BFGS: 173 18:27:18 -719.915560 0.7579 BFGS: 174 18:27:18 -720.038536 0.7507 BFGS: 175 18:27:19 -720.160452 0.7435 BFGS: 176 18:27:19 -720.281309 0.7364 BFGS: 177 18:27:20 -720.401111 0.7292 BFGS: 178 18:27:21 -720.519858 0.7221 BFGS: 179 18:27:22 -720.637552 0.7150 BFGS: 180 18:27:23 -720.754196 0.7080 BFGS: 181 18:27:24 -720.869791 0.7009 BFGS: 182 18:27:24 -720.984339 0.6939 BFGS: 183 18:27:25 -721.097842 0.6869 BFGS: 184 18:27:25 -721.210301 0.6799 BFGS: 185 18:27:26 -721.321719 0.6729 BFGS: 186 18:27:27 -721.432097 0.6659 BFGS: 187 18:27:28 -721.541436 0.6590 BFGS: 188 18:27:29 -721.649738 0.6520 BFGS: 189 18:27:29 -721.757005 0.6451 BFGS: 190 18:27:30 -721.863238 0.6382 BFGS: 191 18:27:31 -721.968439 0.6314 BFGS: 192 18:27:32 -722.072609 0.6245 BFGS: 193 18:27:32 -722.175750 0.6176 BFGS: 194 18:27:32 -722.277862 0.6108 BFGS: 195 18:27:33 -722.378947 0.6040 BFGS: 196 18:27:33 -722.479006 0.5972 BFGS: 197 18:27:34 -722.578041 0.5904 BFGS: 198 18:27:35 -722.676051 0.5836 BFGS: 199 18:27:36 -722.773040 0.5768 BFGS: 200 18:27:36 -722.869006 0.5701 BFGS: 201 18:27:37 -722.963952 0.5633 BFGS: 202 18:27:37 -723.057877 0.5566 BFGS: 203 18:27:38 -723.150784 0.5499 BFGS: 204 18:27:38 -723.242671 0.5432 BFGS: 205 18:27:39 -723.333540 0.5365 BFGS: 206 18:27:39 -723.423392 0.5298 BFGS: 207 18:27:40 -723.512226 0.5231 BFGS: 208 18:27:40 -723.600044 0.5165 BFGS: 209 18:27:41 -723.686845 0.5098 BFGS: 210 18:27:41 -723.772629 0.5032 BFGS: 211 18:27:41 -723.857396 0.4965 BFGS: 212 18:27:42 -723.941148 0.4899 BFGS: 213 18:27:43 -724.023882 0.4833 BFGS: 214 18:27:43 -724.105599 0.4766 BFGS: 215 18:27:44 -724.186300 0.4700 BFGS: 216 18:27:45 -724.265982 0.4634 BFGS: 217 18:27:45 -724.344646 0.4568 BFGS: 218 18:27:46 -724.422291 0.4502 BFGS: 219 18:27:46 -724.498917 0.4436 BFGS: 220 18:27:47 -724.574521 0.4370 BFGS: 221 18:27:47 -724.649104 0.4305 BFGS: 222 18:27:48 -724.722665 0.4239 BFGS: 223 18:27:48 -724.795201 0.4173 BFGS: 224 18:27:49 -724.866712 0.4107 BFGS: 225 18:27:49 -724.937196 0.4041 BFGS: 226 18:27:50 -725.006652 0.3976 BFGS: 227 18:27:51 -725.075077 0.3910 BFGS: 228 18:27:51 -725.142470 0.3844 BFGS: 229 18:27:52 -725.208829 0.3778 BFGS: 230 18:27:53 -725.274151 0.3713 BFGS: 231 18:27:53 -725.338435 0.3647 BFGS: 232 18:27:54 -725.401677 0.3581 BFGS: 233 18:27:54 -725.463875 0.3515 BFGS: 234 18:27:55 -725.525026 0.3449 BFGS: 235 18:27:55 -725.585128 0.3383 BFGS: 236 18:27:56 -725.644176 0.3317 BFGS: 237 18:27:56 -725.702169 0.3251 BFGS: 238 18:27:57 -725.759102 0.3185 BFGS: 239 18:27:58 -725.814971 0.3119 BFGS: 240 18:27:58 -725.869773 0.3053 BFGS: 241 18:27:59 -725.923505 0.2986 BFGS: 242 18:28:00 -725.976160 0.2920 BFGS: 243 18:28:00 -726.027737 0.2853 BFGS: 244 18:28:01 -726.078228 0.2786 BFGS: 245 18:28:02 -726.127631 0.2719 BFGS: 246 18:28:03 -726.175940 0.2653 BFGS: 247 18:28:03 -726.223149 0.2585 BFGS: 248 18:28:04 -726.269253 0.2518 BFGS: 249 18:28:05 -726.314248 0.2451 BFGS: 250 18:28:06 -726.358126 0.2383 BFGS: 251 18:28:07 -726.400882 0.2315 BFGS: 252 18:28:08 -726.442509 0.2248 BFGS: 253 18:28:08 -726.483002 0.2180 BFGS: 254 18:28:09 -726.522352 0.2111 BFGS: 255 18:28:10 -726.560554 0.2043 BFGS: 256 18:28:11 -726.597600 0.1974 BFGS: 257 18:28:11 -726.633482 0.1905 BFGS: 258 18:28:12 -726.668193 0.1836 BFGS: 259 18:28:12 -726.701725 0.1767 BFGS: 260 18:28:13 -726.734069 0.1697 BFGS: 261 18:28:13 -726.765216 0.1627 BFGS: 262 18:28:14 -726.795159 0.1557 BFGS: 263 18:28:14 -726.823887 0.1486 BFGS: 264 18:28:15 -726.851391 0.1416 BFGS: 265 18:28:15 -726.877661 0.1345 BFGS: 266 18:28:16 -726.902687 0.1273 BFGS: 267 18:28:16 -726.926459 0.1202 BFGS: 268 18:28:17 -726.948966 0.1130 BFGS: 269 18:28:18 -726.970196 0.1057 BFGS: 270 18:28:19 -726.990138 0.0985 BFGS: 271 18:28:19 -727.008780 0.0912 BFGS: 272 18:28:20 -727.026109 0.0838 BFGS: 273 18:28:20 -727.042112 0.0764 BFGS: 274 18:28:21 -727.056775 0.0690 BFGS: 275 18:28:21 -727.070085 0.0616 BFGS: 276 18:28:22 -727.082027 0.0541 BFGS: 277 18:28:22 -727.092584 0.0465 BFGS: 278 18:28:23 -727.101741 0.0389 BFGS: 279 18:28:24 -727.109480 0.0313 BFGS: 280 18:28:24 -727.115781 0.0254 BFGS: 281 18:28:25 -727.120625 0.0212 BFGS: 282 18:28:25 -727.123987 0.0168 BFGS: 283 18:28:25 -727.125841 0.0122 BFGS: 284 18:28:26 -727.126240 0.0090 BFGS: 285 18:28:26 -727.126290 0.0086 BFGS: 286 18:28:26 -727.126911 0.0043 BFGS: 287 18:28:26 -727.127110 0.0043 BFGS: 288 18:28:27 -727.127188 0.0035 BFGS: 289 18:28:27 -727.127210 0.0025 BFGS: 290 18:28:27 -727.127235 0.0014 BFGS: 291 18:28:28 -727.127247 0.0007 BFGS: 292 18:28:28 -727.127250 0.0005 BFGS: 293 18:28:29 -727.127250 0.0004 BFGS: 294 18:28:29 -727.127251 0.0003 BFGS: 295 18:28:29 -727.127251 0.0002 BFGS: 296 18:28:30 -727.127251 0.0001 BFGS: 297 18:28:30 -727.127251 0.0000 BFGS: 298 18:28:31 -727.127251 0.0000 BFGS: 299 18:28:32 -727.127251 0.0000 BFGS: 300 18:28:32 -727.127251 0.0000 BFGS: 301 18:28:33 -727.127251 0.0000 Minimization converged after 301 steps. Maximum force component: 3.2457089041889215e-10 eV/Angstrom Maximum stress component: 1.621041456784359e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 6.42128032e-33 3.34065947e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.22475051e-32] [5.00000000e-01 9.14092992e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06454564e-01 9.06454564e-01 9.06454564e-01] [9.35454357e-02 5.93545436e-01 4.06454564e-01] [5.93545436e-01 4.06454564e-01 9.35454357e-02] [4.06454564e-01 9.35454357e-02 5.93545436e-01] [6.56454564e-01 1.56454564e-01 8.43545436e-01] [3.43545436e-01 3.43545436e-01 3.43545436e-01] [1.56454564e-01 8.43545436e-01 6.56454564e-01] [8.43545436e-01 6.56454564e-01 1.56454564e-01] [1.56454564e-01 6.56454564e-01 8.43545436e-01] [6.56454564e-01 8.43545436e-01 1.56454564e-01] [8.43545436e-01 1.56454564e-01 6.56454564e-01] [5.93545436e-01 9.35454357e-02 4.06454564e-01] [9.35454357e-02 4.06454564e-01 5.93545436e-01] [4.06454564e-01 5.93545436e-01 9.35454357e-02] [9.06454564e-01 4.06454564e-01 4.06454564e-01] [9.35454357e-02 9.35454357e-02 9.06454564e-01] [5.93545436e-01 9.06454564e-01 5.93545436e-01] [6.56454564e-01 6.56454564e-01 3.43545436e-01] [3.43545436e-01 8.43545436e-01 8.43545436e-01] [1.56454564e-01 3.43545436e-01 1.56454564e-01] [1.56454564e-01 1.56454564e-01 3.43545436e-01] [6.56454564e-01 3.43545436e-01 6.56454564e-01] [5.93545436e-01 5.93545436e-01 9.06454564e-01] [9.35454357e-02 9.06454564e-01 9.35454357e-02] [4.06454564e-01 9.06454564e-01 4.06454564e-01] [9.06454564e-01 9.35454357e-02 9.35454357e-02] [8.43545436e-01 3.43545436e-01 8.43545436e-01] [3.43545436e-01 6.56454564e-01 6.56454564e-01] [3.43545436e-01 1.56454564e-01 1.56454564e-01] [9.06454564e-01 5.93545436e-01 5.93545436e-01] [4.06454564e-01 4.06454564e-01 9.06454564e-01] [8.43545436e-01 8.43545436e-01 3.43545436e-01] [5.57616456e-01 5.57616456e-01 2.55622803e-01] [4.42383544e-01 9.42383544e-01 7.55622803e-01] [9.42383544e-01 5.76164564e-02 7.44377197e-01] [5.76164564e-02 4.42383544e-01 2.44377197e-01] [2.55622803e-01 5.57616456e-01 5.57616456e-01] [7.55622803e-01 4.42383544e-01 9.42383544e-01] [7.44377197e-01 9.42383544e-01 5.76164564e-02] [2.44377197e-01 5.76164564e-02 4.42383544e-01] [5.57616456e-01 2.55622803e-01 5.57616456e-01] [9.42383544e-01 7.55622803e-01 4.42383544e-01] [5.76164564e-02 7.44377197e-01 9.42383544e-01] [4.42383544e-01 2.44377197e-01 5.76164564e-02] [3.07616456e-01 8.07616456e-01 4.94377197e-01] [6.92383544e-01 6.92383544e-01 9.94377197e-01] [8.07616456e-01 1.92383544e-01 5.62280250e-03] [1.92383544e-01 3.07616456e-01 5.05622803e-01] [3.07616456e-01 5.05622803e-01 1.92383544e-01] [1.92383544e-01 5.62280250e-03 8.07616456e-01] [6.92383544e-01 9.94377197e-01 6.92383544e-01] [8.07616456e-01 4.94377197e-01 3.07616456e-01] [5.62280250e-03 8.07616456e-01 1.92383544e-01] [5.05622803e-01 1.92383544e-01 3.07616456e-01] [4.94377197e-01 3.07616456e-01 8.07616456e-01] [9.94377197e-01 6.92383544e-01 6.92383544e-01] [8.07616456e-01 3.07616456e-01 4.94377197e-01] [3.07616456e-01 1.92383544e-01 5.05622803e-01] [1.92383544e-01 8.07616456e-01 5.62280250e-03] [4.94377197e-01 8.07616456e-01 3.07616456e-01] [5.05622803e-01 3.07616456e-01 1.92383544e-01] [5.62280250e-03 1.92383544e-01 8.07616456e-01] [3.07616456e-01 4.94377197e-01 8.07616456e-01] [1.92383544e-01 5.05622803e-01 3.07616456e-01] [8.07616456e-01 5.62280250e-03 1.92383544e-01] [9.42383544e-01 4.42383544e-01 7.55622803e-01] [4.42383544e-01 5.76164564e-02 2.44377197e-01] [5.76164564e-02 9.42383544e-01 7.44377197e-01] [9.42383544e-01 7.44377197e-01 5.76164564e-02] [5.76164564e-02 2.44377197e-01 4.42383544e-01] [4.42383544e-01 7.55622803e-01 9.42383544e-01] [2.44377197e-01 4.42383544e-01 5.76164564e-02] [7.44377197e-01 5.76164564e-02 9.42383544e-01] [7.55622803e-01 9.42383544e-01 4.42383544e-01] [5.57616456e-01 5.76164564e-02 7.55622803e-01] [4.42383544e-01 4.42383544e-01 2.55622803e-01] [9.42383544e-01 5.57616456e-01 2.44377197e-01] [2.55622803e-01 5.76164564e-02 5.76164564e-02] [7.44377197e-01 4.42383544e-01 5.57616456e-01] [2.44377197e-01 5.57616456e-01 9.42383544e-01] [5.57616456e-01 7.55622803e-01 5.76164564e-02] [9.42383544e-01 2.55622803e-01 9.42383544e-01] [4.42383544e-01 7.44377197e-01 5.57616456e-01] [3.07616456e-01 3.07616456e-01 9.94377197e-01] [6.92383544e-01 1.92383544e-01 4.94377197e-01] [8.07616456e-01 6.92383544e-01 5.05622803e-01] [3.07616456e-01 5.62280250e-03 6.92383544e-01] [6.92383544e-01 4.94377197e-01 1.92383544e-01] [8.07616456e-01 9.94377197e-01 8.07616456e-01] [5.62280250e-03 3.07616456e-01 6.92383544e-01] [5.05622803e-01 6.92383544e-01 8.07616456e-01] [9.94377197e-01 1.92383544e-01 1.92383544e-01] [8.07616456e-01 8.07616456e-01 9.94377197e-01] [3.07616456e-01 6.92383544e-01 5.62280250e-03] [5.05622803e-01 8.07616456e-01 6.92383544e-01] [5.62280250e-03 6.92383544e-01 3.07616456e-01] [3.07616456e-01 9.94377197e-01 3.07616456e-01] [8.07616456e-01 5.05622803e-01 6.92383544e-01] [9.42383544e-01 9.42383544e-01 2.55622803e-01] [4.42383544e-01 5.57616456e-01 7.44377197e-01] [9.42383544e-01 2.44377197e-01 5.57616456e-01] [4.42383544e-01 2.55622803e-01 4.42383544e-01] [2.44377197e-01 9.42383544e-01 5.57616456e-01] [7.44377197e-01 5.57616456e-01 4.42383544e-01] [5.76164564e-02 5.57616456e-01 7.55622803e-01] [5.57616456e-01 4.42383544e-01 7.44377197e-01] [7.55622803e-01 5.57616456e-01 5.76164564e-02] [2.55622803e-01 4.42383544e-01 4.42383544e-01] [5.76164564e-02 2.55622803e-01 5.76164564e-02] [5.57616456e-01 7.44377197e-01 4.42383544e-01] [1.92383544e-01 6.92383544e-01 4.94377197e-01] [6.92383544e-01 3.07616456e-01 5.62280250e-03] [6.92383544e-01 5.62280250e-03 3.07616456e-01] [1.92383544e-01 9.94377197e-01 1.92383544e-01] [9.94377197e-01 3.07616456e-01 3.07616456e-01] [4.94377197e-01 6.92383544e-01 1.92383544e-01] [6.92383544e-01 8.07616456e-01 5.05622803e-01] [9.94377197e-01 8.07616456e-01 8.07616456e-01] [6.92383544e-01 5.05622803e-01 8.07616456e-01] [5.57616456e-01 9.42383544e-01 2.44377197e-01] [5.57616456e-01 2.44377197e-01 9.42383544e-01] [2.55622803e-01 9.42383544e-01 9.42383544e-01] [5.76164564e-02 5.76164564e-02 2.55622803e-01] [7.55622803e-01 5.76164564e-02 5.57616456e-01] [5.76164564e-02 7.55622803e-01 5.57616456e-01] [1.92383544e-01 1.92383544e-01 9.94377197e-01] [1.92383544e-01 4.94377197e-01 6.92383544e-01] [4.94377197e-01 1.92383544e-01 6.92383544e-01]] cellpar = Cell([[17.23468737753713, -2.181234084547696e-31, 1.0846441608667375e-31], [-1.8593350118756012e-31, 17.23468737753713, 3.1154586506518135e-18], [-2.334307804036478e-31, 3.1154586506518916e-18, 17.23468737753713]]) forces = [[-7.08113077e-32 3.68218800e-30 6.37301770e-31] [ 9.20547001e-31 -2.83245231e-31 -2.12433923e-31] [-3.54056539e-31 -2.83245231e-31 5.66490462e-31] [ 1.41622615e-30 -3.04488623e-30 -2.12433923e-31] [-3.54056539e-31 1.06216962e-30 1.31000919e-30] [-6.85984544e-31 -2.62001839e-30 -6.72707424e-31] [ 1.81453976e-31 2.30136750e-31 6.90410250e-31] [ 3.54056539e-32 -9.05057027e-31 -4.24867846e-31] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [-3.24570890e-10 3.24570890e-10 3.24570890e-10] [-3.24570890e-10 -3.24570890e-10 -3.24570890e-10] [ 3.24570890e-10 3.24570890e-10 3.24570890e-10] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 2.83700878e-10] [-6.51928557e-11 6.51928557e-11 -2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11] [ 6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [ 2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [ 6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [-6.51928557e-11 6.51928557e-11 2.83700878e-10] [-6.51928557e-11 2.83700878e-10 6.51928557e-11] [-2.83700878e-10 6.51928557e-11 6.51928557e-11] [-6.51928557e-11 -6.51928557e-11 -2.83700878e-10] [-2.83700878e-10 -6.51928557e-11 -6.51928557e-11] [-6.51928557e-11 -2.83700878e-10 -6.51928557e-11] [ 6.51928557e-11 6.51928557e-11 2.83700878e-10] [ 6.51928557e-11 2.83700878e-10 6.51928557e-11] [ 2.83700878e-10 6.51928557e-11 6.51928557e-11]] stress = [-1.62104146e-11 -1.62104146e-11 -1.62104146e-11 3.71534524e-27 -8.82037992e-59 4.49149869e-59] energy per atom = -5.346523907806561 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 18:30:24 -686.475157 2.5362 BFGS: 1 18:30:25 -686.779586 2.5274 BFGS: 2 18:30:25 -687.182594 2.5155 BFGS: 3 18:30:25 -687.573513 2.5040 BFGS: 4 18:30:26 -687.956172 2.4928 BFGS: 5 18:30:27 -688.332819 2.4817 BFGS: 6 18:30:27 -688.704861 2.4707 BFGS: 7 18:30:28 -689.073230 2.4599 BFGS: 8 18:30:28 -689.438565 2.4492 BFGS: 9 18:30:29 -689.801323 2.4385 BFGS: 10 18:30:29 -690.161835 2.4280 BFGS: 11 18:30:30 -690.520350 2.4175 BFGS: 12 18:30:30 -690.877056 2.4071 BFGS: 13 18:30:31 -691.232096 2.3967 BFGS: 14 18:30:31 -691.585581 2.3864 BFGS: 15 18:30:32 -691.937600 2.3761 BFGS: 16 18:30:33 -692.288218 2.3658 BFGS: 17 18:30:33 -692.637489 2.3556 BFGS: 18 18:30:34 -692.985455 2.3454 BFGS: 19 18:30:34 -693.332146 2.3353 BFGS: 20 18:30:35 -693.677587 2.3252 BFGS: 21 18:30:35 -694.021795 2.3151 BFGS: 22 18:30:36 -694.364784 2.3050 BFGS: 23 18:30:37 -694.706561 2.2949 BFGS: 24 18:30:37 -695.047133 2.2849 BFGS: 25 18:30:38 -695.386500 2.2749 BFGS: 26 18:30:38 -695.724663 2.2649 BFGS: 27 18:30:39 -696.061621 2.2549 BFGS: 28 18:30:40 -696.397369 2.2449 BFGS: 29 18:30:41 -696.731902 2.2350 BFGS: 30 18:30:41 -697.065216 2.2250 BFGS: 31 18:30:42 -697.397302 2.2151 BFGS: 32 18:30:42 -697.728155 2.2052 BFGS: 33 18:30:43 -698.057765 2.1952 BFGS: 34 18:30:44 -698.386124 2.1853 BFGS: 35 18:30:44 -698.713225 2.1754 BFGS: 36 18:30:45 -699.039057 2.1655 BFGS: 37 18:30:45 -699.363613 2.1556 BFGS: 38 18:30:46 -699.686883 2.1457 BFGS: 39 18:30:46 -700.008859 2.1359 BFGS: 40 18:30:47 -700.329531 2.1260 BFGS: 41 18:30:47 -700.648891 2.1161 BFGS: 42 18:30:48 -700.966931 2.1062 BFGS: 43 18:30:48 -701.283641 2.0964 BFGS: 44 18:30:49 -701.599014 2.0865 BFGS: 45 18:30:49 -701.913041 2.0766 BFGS: 46 18:30:50 -702.225715 2.0668 BFGS: 47 18:30:51 -702.537028 2.0569 BFGS: 48 18:30:51 -702.846973 2.0470 BFGS: 49 18:30:52 -703.155542 2.0372 BFGS: 50 18:30:52 -703.462728 2.0273 BFGS: 51 18:30:53 -703.768526 2.0174 BFGS: 52 18:30:54 -704.072928 2.0076 BFGS: 53 18:30:56 -704.375928 1.9977 BFGS: 54 18:30:56 -704.677520 1.9878 BFGS: 55 18:30:57 -704.977698 1.9779 BFGS: 56 18:30:57 -705.276458 1.9681 BFGS: 57 18:30:58 -705.573793 1.9582 BFGS: 58 18:30:58 -705.869698 1.9483 BFGS: 59 18:30:59 -706.164169 1.9384 BFGS: 60 18:30:59 -706.457200 1.9285 BFGS: 61 18:31:00 -706.748787 1.9186 BFGS: 62 18:31:01 -707.038927 1.9087 BFGS: 63 18:31:01 -707.327613 1.8988 BFGS: 64 18:31:02 -707.614844 1.8889 BFGS: 65 18:31:02 -707.900614 1.8790 BFGS: 66 18:31:03 -708.184920 1.8691 BFGS: 67 18:31:03 -708.467759 1.8592 BFGS: 68 18:31:05 -708.749126 1.8493 BFGS: 69 18:31:06 -709.029019 1.8393 BFGS: 70 18:31:06 -709.307435 1.8294 BFGS: 71 18:31:07 -709.584370 1.8195 BFGS: 72 18:31:07 -709.859822 1.8096 BFGS: 73 18:31:08 -710.133787 1.7996 BFGS: 74 18:31:08 -710.406261 1.7897 BFGS: 75 18:31:09 -710.677242 1.7798 BFGS: 76 18:31:10 -710.946729 1.7698 BFGS: 77 18:31:10 -711.214717 1.7599 BFGS: 78 18:31:11 -711.481205 1.7500 BFGS: 79 18:31:11 -711.746192 1.7401 BFGS: 80 18:31:12 -712.009674 1.7301 BFGS: 81 18:31:12 -712.271651 1.7202 BFGS: 82 18:31:13 -712.532121 1.7103 BFGS: 83 18:31:13 -712.791082 1.7003 BFGS: 84 18:31:14 -713.048533 1.6904 BFGS: 85 18:31:15 -713.304473 1.6805 BFGS: 86 18:31:15 -713.558899 1.6705 BFGS: 87 18:31:16 -713.811812 1.6606 BFGS: 88 18:31:16 -714.063210 1.6507 BFGS: 89 18:31:17 -714.313092 1.6407 BFGS: 90 18:31:17 -714.561457 1.6308 BFGS: 91 18:31:18 -714.808304 1.6209 BFGS: 92 18:31:19 -715.053632 1.6109 BFGS: 93 18:31:19 -715.297441 1.6010 BFGS: 94 18:31:20 -715.539730 1.5910 BFGS: 95 18:31:20 -715.780497 1.5811 BFGS: 96 18:31:21 -716.019744 1.5712 BFGS: 97 18:31:22 -716.257468 1.5612 BFGS: 98 18:31:22 -716.493670 1.5513 BFGS: 99 18:31:23 -716.728348 1.5413 BFGS: 100 18:31:23 -716.961503 1.5314 BFGS: 101 18:31:24 -717.193134 1.5214 BFGS: 102 18:31:24 -717.423240 1.5115 BFGS: 103 18:31:25 -717.651822 1.5016 BFGS: 104 18:31:25 -717.878881 1.4916 BFGS: 105 18:31:26 -718.104415 1.4817 BFGS: 106 18:31:26 -718.328427 1.4718 BFGS: 107 18:31:26 -718.550915 1.4619 BFGS: 108 18:31:27 -718.771881 1.4521 BFGS: 109 18:31:27 -718.991326 1.4422 BFGS: 110 18:31:28 -719.209249 1.4323 BFGS: 111 18:31:28 -719.425653 1.4225 BFGS: 112 18:31:29 -719.640538 1.4127 BFGS: 113 18:31:29 -719.853904 1.4029 BFGS: 114 18:31:30 -720.065755 1.3931 BFGS: 115 18:31:30 -720.276090 1.3833 BFGS: 116 18:31:30 -720.484911 1.3735 BFGS: 117 18:31:31 -720.692219 1.3637 BFGS: 118 18:31:31 -720.898016 1.3539 BFGS: 119 18:31:32 -721.102305 1.3442 BFGS: 120 18:31:32 -721.305085 1.3345 BFGS: 121 18:31:32 -721.506359 1.3247 BFGS: 122 18:31:33 -721.706129 1.3150 BFGS: 123 18:31:33 -721.904397 1.3053 BFGS: 124 18:31:33 -722.101164 1.2956 BFGS: 125 18:31:34 -722.296433 1.2860 BFGS: 126 18:31:34 -722.490205 1.2763 BFGS: 127 18:31:35 -722.682484 1.2667 BFGS: 128 18:31:35 -722.873278 1.2571 BFGS: 129 18:31:36 -723.062594 1.2475 BFGS: 130 18:31:37 -723.250440 1.2380 BFGS: 131 18:31:37 -723.436826 1.2285 BFGS: 132 18:31:38 -723.621757 1.2190 BFGS: 133 18:31:39 -723.805242 1.2096 BFGS: 134 18:31:39 -723.987288 1.2002 BFGS: 135 18:31:40 -724.167902 1.1909 BFGS: 136 18:31:40 -724.347091 1.1816 BFGS: 137 18:31:41 -724.524862 1.1723 BFGS: 138 18:31:41 -724.701221 1.1630 BFGS: 139 18:31:42 -724.876174 1.1538 BFGS: 140 18:31:43 -725.049729 1.1446 BFGS: 141 18:31:44 -725.221892 1.1355 BFGS: 142 18:31:44 -725.392669 1.1264 BFGS: 143 18:31:44 -725.562066 1.1173 BFGS: 144 18:31:45 -725.730090 1.1083 BFGS: 145 18:31:45 -725.896747 1.0993 BFGS: 146 18:31:45 -726.062046 1.0904 BFGS: 147 18:31:46 -726.225991 1.0815 BFGS: 148 18:31:46 -726.388589 1.0726 BFGS: 149 18:31:47 -726.549847 1.0637 BFGS: 150 18:31:48 -726.709771 1.0550 BFGS: 151 18:31:48 -726.868367 1.0462 BFGS: 152 18:31:49 -727.025641 1.0375 BFGS: 153 18:31:50 -727.181600 1.0288 BFGS: 154 18:31:50 -727.336249 1.0202 BFGS: 155 18:31:51 -727.489594 1.0116 BFGS: 156 18:31:51 -727.641642 1.0030 BFGS: 157 18:31:52 -727.792398 0.9945 BFGS: 158 18:31:52 -727.941867 0.9860 BFGS: 159 18:31:53 -728.090057 0.9775 BFGS: 160 18:31:53 -728.236972 0.9691 BFGS: 161 18:31:54 -728.382618 0.9607 BFGS: 162 18:31:54 -728.527001 0.9524 BFGS: 163 18:31:55 -728.670126 0.9440 BFGS: 164 18:31:55 -728.811999 0.9358 BFGS: 165 18:31:56 -728.952626 0.9275 BFGS: 166 18:31:56 -729.092012 0.9193 BFGS: 167 18:31:56 -729.230163 0.9112 BFGS: 168 18:31:57 -729.367084 0.9030 BFGS: 169 18:31:57 -729.502780 0.8949 BFGS: 170 18:31:57 -729.637256 0.8869 BFGS: 171 18:31:58 -729.770519 0.8789 BFGS: 172 18:31:58 -729.902574 0.8709 BFGS: 173 18:31:58 -730.033425 0.8629 BFGS: 174 18:31:59 -730.163078 0.8550 BFGS: 175 18:31:59 -730.291537 0.8471 BFGS: 176 18:32:00 -730.418810 0.8392 BFGS: 177 18:32:00 -730.544899 0.8314 BFGS: 178 18:32:01 -730.669811 0.8236 BFGS: 179 18:32:01 -730.793551 0.8159 BFGS: 180 18:32:02 -730.916123 0.8081 BFGS: 181 18:32:02 -731.037533 0.8004 BFGS: 182 18:32:03 -731.157785 0.7928 BFGS: 183 18:32:03 -731.276884 0.7852 BFGS: 184 18:32:03 -731.394836 0.7776 BFGS: 185 18:32:04 -731.511645 0.7700 BFGS: 186 18:32:04 -731.627316 0.7625 BFGS: 187 18:32:04 -731.741854 0.7550 BFGS: 188 18:32:05 -731.855263 0.7475 BFGS: 189 18:32:05 -731.967548 0.7401 BFGS: 190 18:32:06 -732.078714 0.7327 BFGS: 191 18:32:06 -732.188765 0.7253 BFGS: 192 18:32:07 -732.297707 0.7179 BFGS: 193 18:32:07 -732.405543 0.7106 BFGS: 194 18:32:07 -732.512278 0.7033 BFGS: 195 18:32:08 -732.617917 0.6961 BFGS: 196 18:32:08 -732.722464 0.6889 BFGS: 197 18:32:08 -732.825923 0.6817 BFGS: 198 18:32:09 -732.928299 0.6745 BFGS: 199 18:32:09 -733.029597 0.6673 BFGS: 200 18:32:10 -733.129819 0.6602 BFGS: 201 18:32:10 -733.228972 0.6531 BFGS: 202 18:32:11 -733.327058 0.6461 BFGS: 203 18:32:11 -733.424082 0.6391 BFGS: 204 18:32:12 -733.520048 0.6321 BFGS: 205 18:32:13 -733.614961 0.6251 BFGS: 206 18:32:13 -733.708824 0.6181 BFGS: 207 18:32:13 -733.801642 0.6112 BFGS: 208 18:32:14 -733.893417 0.6043 BFGS: 209 18:32:15 -733.984155 0.5974 BFGS: 210 18:32:15 -734.073859 0.5906 BFGS: 211 18:32:16 -734.162533 0.5838 BFGS: 212 18:32:17 -734.250180 0.5770 BFGS: 213 18:32:17 -734.336805 0.5702 BFGS: 214 18:32:18 -734.422412 0.5635 BFGS: 215 18:32:18 -734.507003 0.5567 BFGS: 216 18:32:18 -734.590583 0.5500 BFGS: 217 18:32:18 -734.673154 0.5434 BFGS: 218 18:32:19 -734.754722 0.5367 BFGS: 219 18:32:19 -734.835288 0.5301 BFGS: 220 18:32:20 -734.914857 0.5235 BFGS: 221 18:32:20 -734.993432 0.5169 BFGS: 222 18:32:21 -735.071016 0.5103 BFGS: 223 18:32:21 -735.147613 0.5038 BFGS: 224 18:32:22 -735.223226 0.4973 BFGS: 225 18:32:22 -735.297858 0.4908 BFGS: 226 18:32:23 -735.371512 0.4843 BFGS: 227 18:32:23 -735.444192 0.4779 BFGS: 228 18:32:23 -735.515900 0.4714 BFGS: 229 18:32:24 -735.586639 0.4650 BFGS: 230 18:32:24 -735.656413 0.4586 BFGS: 231 18:32:25 -735.725225 0.4522 BFGS: 232 18:32:25 -735.793077 0.4459 BFGS: 233 18:32:26 -735.859972 0.4395 BFGS: 234 18:32:26 -735.925913 0.4332 BFGS: 235 18:32:27 -735.990903 0.4269 BFGS: 236 18:32:27 -736.054944 0.4206 BFGS: 237 18:32:28 -736.118039 0.4144 BFGS: 238 18:32:28 -736.180191 0.4081 BFGS: 239 18:32:29 -736.241402 0.4019 BFGS: 240 18:32:29 -736.301675 0.3957 BFGS: 241 18:32:30 -736.361011 0.3895 BFGS: 242 18:32:30 -736.419415 0.3833 BFGS: 243 18:32:31 -736.476887 0.3771 BFGS: 244 18:32:31 -736.533430 0.3710 BFGS: 245 18:32:32 -736.589047 0.3648 BFGS: 246 18:32:32 -736.643739 0.3587 BFGS: 247 18:32:33 -736.697509 0.3526 BFGS: 248 18:32:33 -736.750358 0.3465 BFGS: 249 18:32:34 -736.802290 0.3404 BFGS: 250 18:32:35 -736.853305 0.3344 BFGS: 251 18:32:36 -736.903406 0.3283 BFGS: 252 18:32:38 -736.952594 0.3223 BFGS: 253 18:32:38 -737.000872 0.3162 BFGS: 254 18:32:39 -737.048241 0.3102 BFGS: 255 18:32:39 -737.094702 0.3042 BFGS: 256 18:32:40 -737.140258 0.2982 BFGS: 257 18:32:40 -737.184911 0.2922 BFGS: 258 18:32:41 -737.228660 0.2862 BFGS: 259 18:32:41 -737.271509 0.2803 BFGS: 260 18:32:42 -737.313459 0.2743 BFGS: 261 18:32:42 -737.354510 0.2684 BFGS: 262 18:32:42 -737.394664 0.2624 BFGS: 263 18:32:42 -737.433923 0.2565 BFGS: 264 18:32:43 -737.472288 0.2506 BFGS: 265 18:32:44 -737.509759 0.2447 BFGS: 266 18:32:44 -737.546339 0.2388 BFGS: 267 18:32:45 -737.582027 0.2329 BFGS: 268 18:32:45 -737.616825 0.2270 BFGS: 269 18:32:46 -737.650734 0.2211 BFGS: 270 18:32:46 -737.683755 0.2152 BFGS: 271 18:32:46 -737.715888 0.2093 BFGS: 272 18:32:47 -737.747135 0.2034 BFGS: 273 18:32:47 -737.777495 0.1976 BFGS: 274 18:32:48 -737.806970 0.1917 BFGS: 275 18:32:48 -737.835560 0.1859 BFGS: 276 18:32:48 -737.863266 0.1800 BFGS: 277 18:32:49 -737.890087 0.1742 BFGS: 278 18:32:49 -737.916026 0.1683 BFGS: 279 18:32:50 -737.941081 0.1625 BFGS: 280 18:32:50 -737.965253 0.1566 BFGS: 281 18:32:51 -737.988542 0.1508 BFGS: 282 18:32:51 -738.010949 0.1449 BFGS: 283 18:32:52 -738.032474 0.1391 BFGS: 284 18:32:52 -738.053116 0.1333 BFGS: 285 18:32:53 -738.072875 0.1274 BFGS: 286 18:32:53 -738.091752 0.1216 BFGS: 287 18:32:53 -738.109747 0.1157 BFGS: 288 18:32:54 -738.126858 0.1099 BFGS: 289 18:32:54 -738.143086 0.1041 BFGS: 290 18:32:55 -738.158431 0.0982 BFGS: 291 18:32:55 -738.172891 0.0924 BFGS: 292 18:32:56 -738.186468 0.0865 BFGS: 293 18:32:56 -738.199159 0.0807 BFGS: 294 18:32:57 -738.210965 0.0748 BFGS: 295 18:32:57 -738.221884 0.0690 BFGS: 296 18:32:58 -738.231917 0.0631 BFGS: 297 18:32:58 -738.241062 0.0572 BFGS: 298 18:32:58 -738.249318 0.0514 BFGS: 299 18:32:59 -738.256685 0.0455 BFGS: 300 18:32:59 -738.263161 0.0396 BFGS: 301 18:33:00 -738.268746 0.0337 BFGS: 302 18:33:00 -738.273438 0.0278 BFGS: 303 18:33:00 -738.277237 0.0219 BFGS: 304 18:33:01 -738.280140 0.0160 BFGS: 305 18:33:01 -738.282146 0.0101 BFGS: 306 18:33:01 -738.283254 0.0042 BFGS: 307 18:33:02 -738.283495 0.0013 BFGS: 308 18:33:02 -738.283497 0.0012 BFGS: 309 18:33:02 -738.283506 0.0004 BFGS: 310 18:33:03 -738.283506 0.0004 BFGS: 311 18:33:03 -738.283507 0.0001 BFGS: 312 18:33:04 -738.283507 0.0001 BFGS: 313 18:33:04 -738.283507 0.0001 BFGS: 314 18:33:05 -738.283507 0.0000 BFGS: 315 18:33:05 -738.283507 0.0000 BFGS: 316 18:33:06 -738.283507 0.0000 BFGS: 317 18:33:06 -738.283507 0.0000 BFGS: 318 18:33:07 -738.283507 0.0000 BFGS: 319 18:33:07 -738.283507 0.0000 Minimization converged after 319 steps. Maximum force component: 4.6011962957174437e-10 eV/Angstrom Maximum stress component: 3.155317037713786e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.70404879e-32 6.77944857e-32 3.14188472e-32] [2.54862913e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.01088053e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [3.41634460e-01 3.41634460e-01 3.41634460e-01] [6.58365540e-01 1.58365540e-01 8.41634460e-01] [1.58365540e-01 8.41634460e-01 6.58365540e-01] [8.41634460e-01 6.58365540e-01 1.58365540e-01] [9.16344602e-02 5.91634460e-01 4.08365540e-01] [9.08365540e-01 9.08365540e-01 9.08365540e-01] [5.91634460e-01 4.08365540e-01 9.16344602e-02] [4.08365540e-01 9.16344602e-02 5.91634460e-01] [5.91634460e-01 9.16344602e-02 4.08365540e-01] [9.16344602e-02 4.08365540e-01 5.91634460e-01] [4.08365540e-01 5.91634460e-01 9.16344602e-02] [1.58365540e-01 6.58365540e-01 8.41634460e-01] [6.58365540e-01 8.41634460e-01 1.58365540e-01] [8.41634460e-01 1.58365540e-01 6.58365540e-01] [3.41634460e-01 8.41634460e-01 8.41634460e-01] [6.58365540e-01 6.58365540e-01 3.41634460e-01] [1.58365540e-01 3.41634460e-01 1.58365540e-01] [9.16344602e-02 9.16344602e-02 9.08365540e-01] [9.08365540e-01 4.08365540e-01 4.08365540e-01] [5.91634460e-01 9.08365540e-01 5.91634460e-01] [5.91634460e-01 5.91634460e-01 9.08365540e-01] [9.16344602e-02 9.08365540e-01 9.16344602e-02] [1.58365540e-01 1.58365540e-01 3.41634460e-01] [6.58365540e-01 3.41634460e-01 6.58365540e-01] [8.41634460e-01 3.41634460e-01 8.41634460e-01] [3.41634460e-01 6.58365540e-01 6.58365540e-01] [4.08365540e-01 9.08365540e-01 4.08365540e-01] [9.08365540e-01 9.16344602e-02 9.16344602e-02] [9.08365540e-01 5.91634460e-01 5.91634460e-01] [3.41634460e-01 1.58365540e-01 1.58365540e-01] [8.41634460e-01 8.41634460e-01 3.41634460e-01] [4.08365540e-01 4.08365540e-01 9.08365540e-01] [6.92753762e-01 6.92753762e-01 4.94692464e-01] [3.07246238e-01 8.07246238e-01 9.94692464e-01] [8.07246238e-01 1.92753762e-01 5.05307536e-01] [1.92753762e-01 3.07246238e-01 5.30753599e-03] [4.94692464e-01 6.92753762e-01 6.92753762e-01] [9.94692464e-01 3.07246238e-01 8.07246238e-01] [5.05307536e-01 8.07246238e-01 1.92753762e-01] [5.30753599e-03 1.92753762e-01 3.07246238e-01] [6.92753762e-01 4.94692464e-01 6.92753762e-01] [8.07246238e-01 9.94692464e-01 3.07246238e-01] [1.92753762e-01 5.05307536e-01 8.07246238e-01] [3.07246238e-01 5.30753599e-03 1.92753762e-01] [4.42753762e-01 9.42753762e-01 2.55307536e-01] [5.57246238e-01 5.57246238e-01 7.55307536e-01] [9.42753762e-01 5.72462384e-02 2.44692464e-01] [5.72462384e-02 4.42753762e-01 7.44692464e-01] [4.42753762e-01 7.44692464e-01 5.72462384e-02] [5.72462384e-02 2.44692464e-01 9.42753762e-01] [5.57246238e-01 7.55307536e-01 5.57246238e-01] [9.42753762e-01 2.55307536e-01 4.42753762e-01] [2.44692464e-01 9.42753762e-01 5.72462384e-02] [7.44692464e-01 5.72462384e-02 4.42753762e-01] [2.55307536e-01 4.42753762e-01 9.42753762e-01] [7.55307536e-01 5.57246238e-01 5.57246238e-01] [9.42753762e-01 4.42753762e-01 2.55307536e-01] [4.42753762e-01 5.72462384e-02 7.44692464e-01] [5.72462384e-02 9.42753762e-01 2.44692464e-01] [2.55307536e-01 9.42753762e-01 4.42753762e-01] [7.44692464e-01 4.42753762e-01 5.72462384e-02] [2.44692464e-01 5.72462384e-02 9.42753762e-01] [4.42753762e-01 2.55307536e-01 9.42753762e-01] [5.72462384e-02 7.44692464e-01 4.42753762e-01] [9.42753762e-01 2.44692464e-01 5.72462384e-02] [8.07246238e-01 3.07246238e-01 9.94692464e-01] [3.07246238e-01 1.92753762e-01 5.30753599e-03] [1.92753762e-01 8.07246238e-01 5.05307536e-01] [8.07246238e-01 5.05307536e-01 1.92753762e-01] [1.92753762e-01 5.30753599e-03 3.07246238e-01] [3.07246238e-01 9.94692464e-01 8.07246238e-01] [5.30753599e-03 3.07246238e-01 1.92753762e-01] [5.05307536e-01 1.92753762e-01 8.07246238e-01] [9.94692464e-01 8.07246238e-01 3.07246238e-01] [6.92753762e-01 1.92753762e-01 9.94692464e-01] [3.07246238e-01 3.07246238e-01 4.94692464e-01] [8.07246238e-01 6.92753762e-01 5.30753599e-03] [4.94692464e-01 1.92753762e-01 1.92753762e-01] [5.05307536e-01 3.07246238e-01 6.92753762e-01] [5.30753599e-03 6.92753762e-01 8.07246238e-01] [6.92753762e-01 9.94692464e-01 1.92753762e-01] [8.07246238e-01 4.94692464e-01 8.07246238e-01] [3.07246238e-01 5.05307536e-01 6.92753762e-01] [4.42753762e-01 4.42753762e-01 7.55307536e-01] [5.57246238e-01 5.72462384e-02 2.55307536e-01] [9.42753762e-01 5.57246238e-01 7.44692464e-01] [4.42753762e-01 2.44692464e-01 5.57246238e-01] [5.57246238e-01 2.55307536e-01 5.72462384e-02] [9.42753762e-01 7.55307536e-01 9.42753762e-01] [2.44692464e-01 4.42753762e-01 5.57246238e-01] [7.44692464e-01 5.57246238e-01 9.42753762e-01] [7.55307536e-01 5.72462384e-02 5.72462384e-02] [9.42753762e-01 9.42753762e-01 7.55307536e-01] [4.42753762e-01 5.57246238e-01 2.44692464e-01] [7.44692464e-01 9.42753762e-01 5.57246238e-01] [2.44692464e-01 5.57246238e-01 4.42753762e-01] [4.42753762e-01 7.55307536e-01 4.42753762e-01] [9.42753762e-01 7.44692464e-01 5.57246238e-01] [8.07246238e-01 8.07246238e-01 4.94692464e-01] [3.07246238e-01 6.92753762e-01 5.05307536e-01] [8.07246238e-01 5.30753599e-03 6.92753762e-01] [3.07246238e-01 4.94692464e-01 3.07246238e-01] [5.30753599e-03 8.07246238e-01 6.92753762e-01] [5.05307536e-01 6.92753762e-01 3.07246238e-01] [1.92753762e-01 6.92753762e-01 9.94692464e-01] [6.92753762e-01 3.07246238e-01 5.05307536e-01] [9.94692464e-01 6.92753762e-01 1.92753762e-01] [4.94692464e-01 3.07246238e-01 3.07246238e-01] [1.92753762e-01 4.94692464e-01 1.92753762e-01] [6.92753762e-01 5.05307536e-01 3.07246238e-01] [5.72462384e-02 5.57246238e-01 2.55307536e-01] [5.57246238e-01 4.42753762e-01 2.44692464e-01] [5.57246238e-01 2.44692464e-01 4.42753762e-01] [5.72462384e-02 7.55307536e-01 5.72462384e-02] [7.55307536e-01 4.42753762e-01 4.42753762e-01] [2.55307536e-01 5.57246238e-01 5.72462384e-02] [5.57246238e-01 9.42753762e-01 7.44692464e-01] [7.55307536e-01 9.42753762e-01 9.42753762e-01] [5.57246238e-01 7.44692464e-01 9.42753762e-01] [6.92753762e-01 8.07246238e-01 5.30753599e-03] [6.92753762e-01 5.30753599e-03 8.07246238e-01] [4.94692464e-01 8.07246238e-01 8.07246238e-01] [1.92753762e-01 1.92753762e-01 4.94692464e-01] [9.94692464e-01 1.92753762e-01 6.92753762e-01] [1.92753762e-01 9.94692464e-01 6.92753762e-01] [5.72462384e-02 5.72462384e-02 7.55307536e-01] [5.72462384e-02 2.55307536e-01 5.57246238e-01] [2.55307536e-01 5.72462384e-02 5.57246238e-01]] cellpar = Cell([[17.151898945653404, -4.7708325350223875e-32, -8.328016266758901e-32], [-2.4246754406421227e-31, 17.151898945653404, 6.038036727431127e-18], [-5.955301116753971e-32, 6.038036727431221e-18, 17.151898945653404]]) forces = [[ 2.11413477e-31 7.04711590e-32 -1.40942318e-31] [-1.76177898e-31 1.76177898e-31 -3.52355795e-32] [ 1.40942318e-31 2.29031267e-31 1.05706739e-31] [-1.76177898e-31 4.90042093e-64 8.55422715e-64] [-2.11413477e-31 2.11413477e-31 -2.46649057e-31] [ 1.76177898e-32 -1.05706739e-31 -7.04711590e-32] [ 7.04711590e-32 -1.76177898e-31 -3.52355795e-31] [-2.11413477e-31 -4.18422507e-31 -1.47298586e-49] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 2.68642964e-10 2.68642964e-10] [ 2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [ 2.68642964e-10 2.68642964e-10 2.68642964e-10] [-2.68642964e-10 -2.68642964e-10 -2.68642964e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 2.28794893e-10] [-4.60119630e-10 4.60119630e-10 -2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10] [ 4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [ 2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [ 4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [-4.60119630e-10 4.60119630e-10 2.28794893e-10] [-4.60119630e-10 2.28794893e-10 4.60119630e-10] [-2.28794893e-10 4.60119630e-10 4.60119630e-10] [-4.60119630e-10 -4.60119630e-10 -2.28794893e-10] [-2.28794893e-10 -4.60119630e-10 -4.60119630e-10] [-4.60119630e-10 -2.28794893e-10 -4.60119630e-10] [ 4.60119630e-10 4.60119630e-10 2.28794893e-10] [ 4.60119630e-10 2.28794893e-10 4.60119630e-10] [ 2.28794893e-10 4.60119630e-10 4.60119630e-10]] stress = [-3.15531704e-12 -3.15531704e-12 -3.15531704e-12 -2.61149391e-28 5.58643536e-35 -5.16724046e-51] energy per atom = -5.428555199450288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1