element(s): ['Se'] AFLOW prototype label: A_mP64_14_16e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6398', '0.95673218', '0.66356347', '92.8661', '0.81843352', '0.14350328', '0.95187146', '0.77184092', '0.28914902', '0.8911068', '0.64810345', '0.32162398', '0.0055018495', '0.52892611', '0.29738021', '0.86062347', '0.47199229', '0.15456911', '0.90367975', '0.52431815', '0.05141916', '0.75335196', '0.64443626', '0.97691932', '0.85265432', '0.77067826', '0.045833136', '0.78382115', '0.91386956', '0.49007414', '0.84688763', '0.99509758', '0.60377579', '0.75223374', '0.013615829', '0.72148261', '0.9038959', '0.90897342', '0.83249907', '0.85624595', '0.79542569', '0.8064292', '0.99297725', '0.68708848', '0.73219851', '0.86622017', '0.69226405', '0.57894997', '0.92293434', '0.77042875', '0.50520873', '0.76513507'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.18156648 0.14350328 0.22969502] [0.22815908 0.28914902 0.33705228] [0.35189655 0.32162398 0.3463947 ] [0.47107389 0.29738021 0.61045042] [0.52800771 0.15456911 0.62432796] [0.47568185 0.05141916 0.72232989] [0.35556374 0.97691932 0.50290942] [0.22932174 0.04583314 0.44550059] [0.08613044 0.49007414 0.23924281] [0.00490242 0.60377579 0.25266868] [0.98638417 0.72148261 0.08248827] [0.09102658 0.83249907 0.23478063] [0.20457431 0.8064292 0.21159706] [0.31291152 0.73219851 0.44669135] [0.30773595 0.57894997 0.38480161] [0.22957125 0.50520873 0.46443618]] spacegroup = 14 cell = [[19.1973, 0, 0], [0, 14.9631, 0], [-6.0330659930414, 0, 8.4442287228383]] ========================================= Step Time Energy fmax BFGS: 0 17:05:32 133.028983 16.155121 BFGS: 1 17:05:33 87.697679 14.010841 BFGS: 2 17:05:33 51.956691 12.097062 BFGS: 3 17:05:33 22.023623 10.495660 BFGS: 4 17:05:34 -2.026369 9.233851 BFGS: 5 17:05:34 -21.557466 8.113905 BFGS: 6 17:05:34 -37.660040 7.079222 BFGS: 7 17:05:34 -51.164476 6.094383 BFGS: 8 17:05:34 -62.661362 5.143677 BFGS: 9 17:05:35 -72.425616 4.390253 BFGS: 10 17:05:35 -80.448360 3.705176 BFGS: 11 17:05:35 -87.127516 3.120200 BFGS: 12 17:05:35 -92.716977 2.804911 BFGS: 13 17:05:36 -97.302284 2.502162 BFGS: 14 17:05:36 -100.383462 2.215674 BFGS: 15 17:05:36 -102.453825 1.904048 BFGS: 16 17:05:36 -103.862682 1.541907 BFGS: 17 17:05:36 -104.842158 1.162199 BFGS: 18 17:05:36 -105.548321 1.015442 BFGS: 19 17:05:37 -106.105952 0.954228 BFGS: 20 17:05:37 -106.593784 0.989941 BFGS: 21 17:05:37 -107.122471 1.098802 BFGS: 22 17:05:37 -107.683643 1.077197 BFGS: 23 17:05:37 -108.185714 1.140030 BFGS: 24 17:05:38 -108.631769 1.171370 BFGS: 25 17:05:38 -109.035854 1.145410 BFGS: 26 17:05:38 -109.420099 1.051771 BFGS: 27 17:05:38 -109.802542 0.920621 BFGS: 28 17:05:39 -110.193118 0.829233 BFGS: 29 17:05:39 -110.593130 0.678656 BFGS: 30 17:05:39 -110.996108 0.701243 BFGS: 31 17:05:39 -111.393698 0.723190 BFGS: 32 17:05:39 -111.778779 0.976012 BFGS: 33 17:05:40 -112.135160 1.181813 BFGS: 34 17:05:40 -112.492776 1.301176 BFGS: 35 17:05:40 -112.859744 1.351834 BFGS: 36 17:05:40 -113.238899 1.343493 BFGS: 37 17:05:40 -113.633869 1.278799 BFGS: 38 17:05:41 -114.044999 1.159689 BFGS: 39 17:05:41 -114.459839 1.131150 BFGS: 40 17:05:41 -114.881167 1.114844 BFGS: 41 17:05:41 -115.308235 1.106313 BFGS: 42 17:05:41 -115.737825 1.126830 BFGS: 43 17:05:42 -116.166095 1.118004 BFGS: 44 17:05:42 -116.590449 1.083609 BFGS: 45 17:05:42 -117.010351 1.027683 BFGS: 46 17:05:42 -117.426993 0.953282 BFGS: 47 17:05:42 -117.842523 0.990093 BFGS: 48 17:05:43 -118.259672 1.007045 BFGS: 49 17:05:43 -118.682053 1.039331 BFGS: 50 17:05:43 -119.109016 1.170574 BFGS: 51 17:05:43 -119.521153 1.256517 BFGS: 52 17:05:43 -119.919964 1.305095 BFGS: 53 17:05:43 -120.331189 1.326316 BFGS: 54 17:05:44 -120.811157 1.313145 BFGS: 55 17:05:44 -121.446449 1.194022 BFGS: 56 17:05:44 -121.975968 0.968558 BFGS: 57 17:05:44 -122.542909 0.936838 BFGS: 58 17:05:44 -123.048234 0.878048 BFGS: 59 17:05:45 -123.444286 0.704669 BFGS: 60 17:05:45 -123.734928 0.843825 BFGS: 61 17:05:45 -123.968723 0.751076 BFGS: 62 17:05:45 -124.108216 0.372380 BFGS: 63 17:05:45 -124.185332 0.310270 BFGS: 64 17:05:45 -124.241633 0.289640 BFGS: 65 17:05:46 -124.294700 0.283637 BFGS: 66 17:05:46 -124.341494 0.259386 BFGS: 67 17:05:46 -124.396239 0.236341 BFGS: 68 17:05:46 -124.448909 0.241946 BFGS: 69 17:05:46 -124.493744 0.254882 BFGS: 70 17:05:47 -124.533923 0.249708 BFGS: 71 17:05:47 -124.571749 0.228057 BFGS: 72 17:05:47 -124.603158 0.231828 BFGS: 73 17:05:47 -124.626324 0.167882 BFGS: 74 17:05:47 -124.643614 0.194323 BFGS: 75 17:05:48 -124.659886 0.218721 BFGS: 76 17:05:48 -124.676405 0.236699 BFGS: 77 17:05:48 -124.690180 0.242365 BFGS: 78 17:05:48 -124.701938 0.240034 BFGS: 79 17:05:48 -124.715522 0.236431 BFGS: 80 17:05:49 -124.730852 0.237122 BFGS: 81 17:05:49 -124.745105 0.242886 BFGS: 82 17:05:49 -124.758310 0.251288 BFGS: 83 17:05:49 -124.770669 0.259862 BFGS: 84 17:05:49 -124.782800 0.267016 BFGS: 85 17:05:50 -124.795293 0.272048 BFGS: 86 17:05:50 -124.808504 0.274772 BFGS: 87 17:05:50 -124.822572 0.275203 BFGS: 88 17:05:50 -124.837476 0.273406 BFGS: 89 17:05:50 -124.853086 0.269467 BFGS: 90 17:05:51 -124.869203 0.263478 BFGS: 91 17:05:51 -124.885591 0.255548 BFGS: 92 17:05:51 -124.902010 0.245807 BFGS: 93 17:05:51 -124.918235 0.234407 BFGS: 94 17:05:52 -124.934077 0.221525 BFGS: 95 17:05:52 -124.949392 0.207373 BFGS: 96 17:05:52 -124.964098 0.192195 BFGS: 97 17:05:52 -124.978174 0.176284 BFGS: 98 17:05:53 -124.991672 0.174298 BFGS: 99 17:05:53 -125.004713 0.176729 BFGS: 100 17:05:53 -125.017473 0.175468 BFGS: 101 17:05:53 -125.030169 0.169440 BFGS: 102 17:05:53 -125.043026 0.157897 BFGS: 103 17:05:54 -125.056238 0.140504 BFGS: 104 17:05:54 -125.069932 0.129617 BFGS: 105 17:05:54 -125.084143 0.145470 BFGS: 106 17:05:54 -125.098802 0.159546 BFGS: 107 17:05:54 -125.113744 0.168251 BFGS: 108 17:05:55 -125.128736 0.171253 BFGS: 109 17:05:55 -125.143520 0.168765 BFGS: 110 17:05:55 -125.157858 0.161541 BFGS: 111 17:05:55 -125.171573 0.150770 BFGS: 112 17:05:55 -125.184571 0.142869 BFGS: 113 17:05:56 -125.196827 0.148463 BFGS: 114 17:05:56 -125.208383 0.156045 BFGS: 115 17:05:56 -125.219297 0.159105 BFGS: 116 17:05:56 -125.229665 0.158721 BFGS: 117 17:05:56 -125.239553 0.155961 BFGS: 118 17:05:57 -125.249063 0.151735 BFGS: 119 17:05:57 -125.258242 0.146833 BFGS: 120 17:05:57 -125.267188 0.145195 BFGS: 121 17:05:57 -125.275929 0.147659 BFGS: 122 17:05:57 -125.284562 0.150540 BFGS: 123 17:05:58 -125.293146 0.154037 BFGS: 124 17:05:58 -125.302421 0.167883 BFGS: 125 17:05:58 -125.312586 0.182753 BFGS: 126 17:05:58 -125.324238 0.199163 BFGS: 127 17:05:58 -125.337397 0.216966 BFGS: 128 17:05:59 -125.352637 0.236839 BFGS: 129 17:05:59 -125.370015 0.258454 BFGS: 130 17:05:59 -125.390249 0.282429 BFGS: 131 17:06:00 -125.413600 0.308350 BFGS: 132 17:06:00 -125.440953 0.336521 BFGS: 133 17:06:00 -125.472872 0.366399 BFGS: 134 17:06:00 -125.510320 0.397651 BFGS: 135 17:06:00 -125.554027 0.429286 BFGS: 136 17:06:01 -125.604733 0.460100 BFGS: 137 17:06:01 -125.662795 0.488411 BFGS: 138 17:06:01 -125.728127 0.512374 BFGS: 139 17:06:01 -125.799989 0.530167 BFGS: 140 17:06:02 -125.876984 0.540385 BFGS: 141 17:06:02 -125.957144 0.542344 BFGS: 142 17:06:02 -126.038180 0.536313 BFGS: 143 17:06:02 -126.117453 0.524457 BFGS: 144 17:06:02 -126.194396 0.506976 BFGS: 145 17:06:03 -126.268225 0.485549 BFGS: 146 17:06:03 -126.339099 0.460656 BFGS: 147 17:06:03 -126.406115 0.434310 BFGS: 148 17:06:03 -126.470420 0.424841 BFGS: 149 17:06:03 -126.530110 0.423208 BFGS: 150 17:06:03 -126.588320 0.423378 BFGS: 151 17:06:04 -126.640862 0.418667 BFGS: 152 17:06:04 -126.692916 0.417334 BFGS: 153 17:06:04 -126.740042 0.411841 BFGS: 154 17:06:04 -126.785717 0.407819 BFGS: 155 17:06:04 -126.828245 0.401992 BFGS: 156 17:06:05 -126.868931 0.396308 BFGS: 157 17:06:05 -126.907415 0.389814 BFGS: 158 17:06:05 -126.944230 0.383112 BFGS: 159 17:06:05 -126.979403 0.375956 BFGS: 160 17:06:05 -127.013229 0.368550 BFGS: 161 17:06:06 -127.045831 0.360849 BFGS: 162 17:06:06 -127.077413 0.352933 BFGS: 163 17:06:06 -127.108109 0.344814 BFGS: 164 17:06:06 -127.138070 0.336534 BFGS: 165 17:06:06 -127.167411 0.328117 BFGS: 166 17:06:07 -127.196245 0.319592 BFGS: 167 17:06:07 -127.224660 0.310986 BFGS: 168 17:06:07 -127.252730 0.302323 BFGS: 169 17:06:07 -127.280513 0.293628 BFGS: 170 17:06:07 -127.308050 0.284927 BFGS: 171 17:06:08 -127.335364 0.276245 BFGS: 172 17:06:08 -127.362466 0.267607 BFGS: 173 17:06:08 -127.389346 0.259045 BFGS: 174 17:06:08 -127.415980 0.250588 BFGS: 175 17:06:09 -127.442329 0.242275 BFGS: 176 17:06:09 -127.468336 0.234154 BFGS: 177 17:06:09 -127.493928 0.229027 BFGS: 178 17:06:10 -127.519017 0.223513 BFGS: 179 17:06:10 -127.543497 0.216406 BFGS: 180 17:06:10 -127.567248 0.207575 BFGS: 181 17:06:10 -127.590133 0.207074 BFGS: 182 17:06:11 -127.612001 0.209650 BFGS: 183 17:06:11 -127.632694 0.210736 BFGS: 184 17:06:11 -127.652066 0.209838 BFGS: 185 17:06:11 -127.670015 0.206419 BFGS: 186 17:06:11 -127.686551 0.202749 BFGS: 187 17:06:11 -127.701452 0.213577 BFGS: 188 17:06:12 -127.715209 0.227651 BFGS: 189 17:06:12 -127.728318 0.243627 BFGS: 190 17:06:12 -127.741050 0.260074 BFGS: 191 17:06:12 -127.753522 0.275945 BFGS: 192 17:06:13 -127.765792 0.290594 BFGS: 193 17:06:13 -127.777940 0.303653 BFGS: 194 17:06:13 -127.790129 0.314966 BFGS: 195 17:06:13 -127.802659 0.324534 BFGS: 196 17:06:14 -127.815975 0.332463 BFGS: 197 17:06:14 -127.830621 0.338907 BFGS: 198 17:06:14 -127.847105 0.344008 BFGS: 199 17:06:14 -127.865721 0.347836 BFGS: 200 17:06:14 -127.886377 0.350352 BFGS: 201 17:06:15 -127.908571 0.351425 BFGS: 202 17:06:15 -127.931593 0.350930 BFGS: 203 17:06:15 -127.954875 0.348844 BFGS: 204 17:06:15 -127.978202 0.345253 BFGS: 205 17:06:15 -128.001684 0.340281 BFGS: 206 17:06:15 -128.025625 0.334011 BFGS: 207 17:06:16 -128.050408 0.334325 BFGS: 208 17:06:16 -128.076425 0.344092 BFGS: 209 17:06:16 -128.104021 0.349687 BFGS: 210 17:06:16 -128.133442 0.350225 BFGS: 211 17:06:16 -128.164797 0.345105 BFGS: 212 17:06:16 -128.198051 0.334077 BFGS: 213 17:06:17 -128.233044 0.317237 BFGS: 214 17:06:17 -128.269533 0.325682 BFGS: 215 17:06:17 -128.307236 0.331467 BFGS: 216 17:06:17 -128.345872 0.344200 BFGS: 217 17:06:17 -128.385196 0.351949 BFGS: 218 17:06:17 -128.425002 0.353279 BFGS: 219 17:06:18 -128.465127 0.346998 BFGS: 220 17:06:18 -128.505424 0.331865 BFGS: 221 17:06:18 -128.545725 0.306661 BFGS: 222 17:06:18 -128.585782 0.270371 BFGS: 223 17:06:18 -128.625212 0.231408 BFGS: 224 17:06:18 -128.663464 0.234428 BFGS: 225 17:06:19 -128.693921 0.229971 BFGS: 226 17:06:19 -128.719838 0.229110 BFGS: 227 17:06:19 -128.743122 0.219474 BFGS: 228 17:06:19 -128.764564 0.203682 BFGS: 229 17:06:19 -128.784192 0.185672 BFGS: 230 17:06:19 -128.802493 0.179273 BFGS: 231 17:06:20 -128.818975 0.168946 BFGS: 232 17:06:20 -128.835044 0.158279 BFGS: 233 17:06:20 -128.848805 0.143121 BFGS: 234 17:06:20 -128.863846 0.132832 BFGS: 235 17:06:20 -128.875909 0.130010 BFGS: 236 17:06:20 -128.889501 0.137625 BFGS: 237 17:06:21 -128.902143 0.139791 BFGS: 238 17:06:21 -128.915548 0.142504 BFGS: 239 17:06:21 -128.929034 0.144335 BFGS: 240 17:06:21 -128.942967 0.145943 BFGS: 241 17:06:21 -128.956821 0.150596 BFGS: 242 17:06:21 -128.969830 0.153571 BFGS: 243 17:06:21 -128.982047 0.154869 BFGS: 244 17:06:22 -128.993469 0.154252 BFGS: 245 17:06:22 -129.004112 0.151629 BFGS: 246 17:06:22 -129.013998 0.146491 BFGS: 247 17:06:22 -129.023324 0.138270 BFGS: 248 17:06:22 -129.032672 0.124968 BFGS: 249 17:06:22 -129.040825 0.112434 BFGS: 250 17:06:23 -129.051471 0.096742 BFGS: 251 17:06:23 -129.059706 0.100771 BFGS: 252 17:06:23 -129.065741 0.082670 BFGS: 253 17:06:23 -129.070292 0.074824 BFGS: 254 17:06:23 -129.073906 0.071126 BFGS: 255 17:06:23 -129.076490 0.070625 BFGS: 256 17:06:24 -129.078265 0.065550 BFGS: 257 17:06:24 -129.079729 0.069608 BFGS: 258 17:06:24 -129.080966 0.076941 BFGS: 259 17:06:24 -129.082086 0.081004 BFGS: 260 17:06:24 -129.083245 0.082751 BFGS: 261 17:06:24 -129.084772 0.079841 BFGS: 262 17:06:25 -129.086683 0.070877 BFGS: 263 17:06:25 -129.088654 0.057061 BFGS: 264 17:06:25 -129.090459 0.053504 BFGS: 265 17:06:25 -129.092273 0.057043 BFGS: 266 17:06:25 -129.094299 0.053836 BFGS: 267 17:06:25 -129.096409 0.048816 BFGS: 268 17:06:26 -129.098372 0.045434 BFGS: 269 17:06:26 -129.100202 0.039959 BFGS: 270 17:06:26 -129.101953 0.039901 BFGS: 271 17:06:26 -129.103433 0.043718 BFGS: 272 17:06:26 -129.104568 0.045486 BFGS: 273 17:06:26 -129.105679 0.047688 BFGS: 274 17:06:27 -129.107219 0.052160 BFGS: 275 17:06:27 -129.109449 0.063009 BFGS: 276 17:06:27 -129.111628 0.061529 BFGS: 277 17:06:27 -129.113644 0.063339 BFGS: 278 17:06:27 -129.115515 0.063896 BFGS: 279 17:06:28 -129.117266 0.061692 BFGS: 280 17:06:28 -129.118967 0.069193 BFGS: 281 17:06:28 -129.120684 0.081425 BFGS: 282 17:06:28 -129.122435 0.094583 BFGS: 283 17:06:28 -129.124483 0.108128 BFGS: 284 17:06:29 -129.127038 0.121810 BFGS: 285 17:06:29 -129.130266 0.135462 BFGS: 286 17:06:29 -129.134325 0.148915 BFGS: 287 17:06:29 -129.139366 0.161942 BFGS: 288 17:06:29 -129.145510 0.174272 BFGS: 289 17:06:29 -129.152826 0.185606 BFGS: 290 17:06:30 -129.161313 0.195663 BFGS: 291 17:06:30 -129.170910 0.204211 BFGS: 292 17:06:30 -129.181501 0.214219 BFGS: 293 17:06:30 -129.192942 0.227393 BFGS: 294 17:06:30 -129.205081 0.239836 BFGS: 295 17:06:30 -129.217797 0.251434 BFGS: 296 17:06:31 -129.231031 0.262097 BFGS: 297 17:06:31 -129.244825 0.271755 BFGS: 298 17:06:31 -129.259357 0.280366 BFGS: 299 17:06:31 -129.274969 0.287932 BFGS: 300 17:06:31 -129.292199 0.294476 BFGS: 301 17:06:31 -129.311818 0.300027 BFGS: 302 17:06:32 -129.334854 0.304604 BFGS: 303 17:06:32 -129.362593 0.308202 BFGS: 304 17:06:32 -129.396526 0.310767 BFGS: 305 17:06:32 -129.438189 0.312179 BFGS: 306 17:06:32 -129.488870 0.312252 BFGS: 307 17:06:32 -129.549197 0.310768 BFGS: 308 17:06:33 -129.618686 0.307541 BFGS: 309 17:06:33 -129.695365 0.310173 BFGS: 310 17:06:33 -129.775620 0.329485 BFGS: 311 17:06:33 -129.854197 0.342664 BFGS: 312 17:06:33 -129.927161 0.349999 BFGS: 313 17:06:34 -129.994287 0.352171 BFGS: 314 17:06:34 -130.055107 0.350164 BFGS: 315 17:06:34 -130.109835 0.344618 BFGS: 316 17:06:34 -130.158645 0.336225 BFGS: 317 17:06:34 -130.202048 0.325379 BFGS: 318 17:06:34 -130.240418 0.312572 BFGS: 319 17:06:35 -130.274342 0.298008 BFGS: 320 17:06:35 -130.304221 0.282086 BFGS: 321 17:06:35 -130.330640 0.264868 BFGS: 322 17:06:35 -130.353956 0.246753 BFGS: 323 17:06:35 -130.374734 0.227665 BFGS: 324 17:06:36 -130.393243 0.208135 BFGS: 325 17:06:36 -130.410059 0.187914 BFGS: 326 17:06:36 -130.425318 0.180562 BFGS: 327 17:06:36 -130.439703 0.184267 BFGS: 328 17:06:36 -130.453096 0.187441 BFGS: 329 17:06:37 -130.466573 0.192202 BFGS: 330 17:06:37 -130.479326 0.194887 BFGS: 331 17:06:37 -130.493672 0.201459 BFGS: 332 17:06:37 -130.506886 0.201671 BFGS: 333 17:06:37 -130.523995 0.208220 BFGS: 334 17:06:37 -130.537915 0.199536 BFGS: 335 17:06:37 -130.554283 0.188656 BFGS: 336 17:06:38 -130.569180 0.175667 BFGS: 337 17:06:38 -130.584590 0.161803 BFGS: 338 17:06:38 -130.601715 0.146312 BFGS: 339 17:06:38 -130.615019 0.135363 BFGS: 340 17:06:38 -130.626952 0.127335 BFGS: 341 17:06:39 -130.638216 0.121219 BFGS: 342 17:06:39 -130.649048 0.116474 BFGS: 343 17:06:39 -130.659426 0.112816 BFGS: 344 17:06:39 -130.669344 0.110033 BFGS: 345 17:06:39 -130.678764 0.107991 BFGS: 346 17:06:39 -130.687715 0.106555 BFGS: 347 17:06:40 -130.696232 0.105625 BFGS: 348 17:06:40 -130.704399 0.105091 BFGS: 349 17:06:40 -130.712295 0.108066 BFGS: 350 17:06:40 -130.720021 0.112925 BFGS: 351 17:06:40 -130.727659 0.117566 BFGS: 352 17:06:40 -130.735292 0.121999 BFGS: 353 17:06:40 -130.742984 0.126198 BFGS: 354 17:06:41 -130.750791 0.130145 BFGS: 355 17:06:41 -130.758757 0.133798 BFGS: 356 17:06:41 -130.766922 0.137108 BFGS: 357 17:06:41 -130.775321 0.140011 BFGS: 358 17:06:41 -130.783990 0.142429 BFGS: 359 17:06:41 -130.792968 0.144264 BFGS: 360 17:06:41 -130.802295 0.150283 BFGS: 361 17:06:42 -130.812021 0.157149 BFGS: 362 17:06:42 -130.822198 0.163608 BFGS: 363 17:06:42 -130.832882 0.169576 BFGS: 364 17:06:42 -130.844131 0.174931 BFGS: 365 17:06:42 -130.855998 0.179500 BFGS: 366 17:06:42 -130.868532 0.183066 BFGS: 367 17:06:42 -130.881765 0.185372 BFGS: 368 17:06:42 -130.895719 0.186139 BFGS: 369 17:06:43 -130.910400 0.185114 BFGS: 370 17:06:43 -130.925824 0.182185 BFGS: 371 17:06:43 -130.942054 0.177746 BFGS: 372 17:06:43 -130.959289 0.173839 BFGS: 373 17:06:43 -130.977745 0.176443 BFGS: 374 17:06:43 -130.996459 0.199201 BFGS: 375 17:06:43 -131.014658 0.230764 BFGS: 376 17:06:44 -131.034842 0.262868 BFGS: 377 17:06:44 -131.099704 0.238394 BFGS: 378 17:06:44 -131.148089 0.236920 BFGS: 379 17:06:44 -131.197238 0.245338 BFGS: 380 17:06:44 -131.246260 0.273539 BFGS: 381 17:06:44 -131.282315 0.303409 BFGS: 382 17:06:44 -131.314264 0.325797 BFGS: 383 17:06:44 -131.344973 0.341183 BFGS: 384 17:06:45 -131.375392 0.350812 BFGS: 385 17:06:45 -131.405850 0.356009 BFGS: 386 17:06:45 -131.436467 0.357644 BFGS: 387 17:06:45 -131.467230 0.356427 BFGS: 388 17:06:45 -131.498076 0.352851 BFGS: 389 17:06:45 -131.528879 0.347367 BFGS: 390 17:06:45 -131.559482 0.340381 BFGS: 391 17:06:46 -131.589696 0.332322 BFGS: 392 17:06:46 -131.619328 0.323620 BFGS: 393 17:06:46 -131.648217 0.314680 BFGS: 394 17:06:46 -131.676245 0.305855 BFGS: 395 17:06:46 -131.703387 0.297381 BFGS: 396 17:06:46 -131.729671 0.289409 BFGS: 397 17:06:46 -131.755204 0.281953 BFGS: 398 17:06:47 -131.780098 0.274997 BFGS: 399 17:06:47 -131.804498 0.268424 BFGS: 400 17:06:47 -131.828523 0.262156 BFGS: 401 17:06:47 -131.852319 0.256010 BFGS: 402 17:06:47 -131.876003 0.249897 BFGS: 403 17:06:47 -131.899738 0.243579 BFGS: 404 17:06:47 -131.923651 0.239221 BFGS: 405 17:06:48 -131.947956 0.243957 BFGS: 406 17:06:48 -131.972811 0.247160 BFGS: 407 17:06:48 -131.998547 0.248266 BFGS: 408 17:06:48 -132.025364 0.248028 BFGS: 409 17:06:48 -132.053861 0.262686 BFGS: 410 17:06:48 -132.084167 0.278302 BFGS: 411 17:06:48 -132.117526 0.296189 BFGS: 412 17:06:48 -132.152987 0.314322 BFGS: 413 17:06:49 -132.190055 0.334274 BFGS: 414 17:06:49 -132.225806 0.350187 BFGS: 415 17:06:49 -132.264513 0.369784 BFGS: 416 17:06:49 -132.299017 0.380882 BFGS: 417 17:06:49 -132.337848 0.395733 BFGS: 418 17:06:49 -132.373077 0.402567 BFGS: 419 17:06:49 -132.410152 0.408395 BFGS: 420 17:06:50 -132.442418 0.408252 BFGS: 421 17:06:50 -132.473356 0.405364 BFGS: 422 17:06:50 -132.501720 0.398917 BFGS: 423 17:06:50 -132.528656 0.390458 BFGS: 424 17:06:50 -132.554078 0.379988 BFGS: 425 17:06:50 -132.578454 0.368354 BFGS: 426 17:06:50 -132.601856 0.355603 BFGS: 427 17:06:51 -132.624480 0.342209 BFGS: 428 17:06:51 -132.646375 0.328173 BFGS: 429 17:06:51 -132.667615 0.313786 BFGS: 430 17:06:51 -132.688220 0.299011 BFGS: 431 17:06:51 -132.708209 0.284059 BFGS: 432 17:06:51 -132.727590 0.268861 BFGS: 433 17:06:51 -132.746356 0.253607 BFGS: 434 17:06:52 -132.764519 0.238192 BFGS: 435 17:06:52 -132.782058 0.222828 BFGS: 436 17:06:52 -132.798997 0.207362 BFGS: 437 17:06:52 -132.815313 0.192065 BFGS: 438 17:06:52 -132.831046 0.176725 BFGS: 439 17:06:52 -132.846183 0.161711 BFGS: 440 17:06:52 -132.860791 0.146750 BFGS: 441 17:06:52 -132.874889 0.132347 BFGS: 442 17:06:53 -132.888608 0.121079 BFGS: 443 17:06:53 -132.902082 0.112930 BFGS: 444 17:06:53 -132.915645 0.127310 BFGS: 445 17:06:53 -132.929932 0.141891 BFGS: 446 17:06:53 -132.946039 0.155917 BFGS: 447 17:06:53 -132.960839 0.128190 BFGS: 448 17:06:53 -132.974082 0.119572 BFGS: 449 17:06:54 -132.984096 0.104865 BFGS: 450 17:06:54 -132.991999 0.085701 BFGS: 451 17:06:54 -132.997305 0.063225 BFGS: 452 17:06:54 -133.000003 0.065002 BFGS: 453 17:06:54 -133.006025 0.066660 BFGS: 454 17:06:54 -133.010669 0.070867 BFGS: 455 17:06:54 -133.014644 0.068994 BFGS: 456 17:06:55 -133.018385 0.067920 BFGS: 457 17:06:55 -133.021883 0.062134 BFGS: 458 17:06:55 -133.025364 0.060628 BFGS: 459 17:06:55 -133.028874 0.064511 BFGS: 460 17:06:55 -133.031468 0.061394 BFGS: 461 17:06:55 -133.034325 0.055237 BFGS: 462 17:06:55 -133.035733 0.048010 BFGS: 463 17:06:56 -133.036797 0.044554 BFGS: 464 17:06:56 -133.037707 0.041221 BFGS: 465 17:06:56 -133.038463 0.040434 BFGS: 466 17:06:56 -133.038961 0.039347 BFGS: 467 17:06:56 -133.039385 0.037705 BFGS: 468 17:06:56 -133.039852 0.033934 BFGS: 469 17:06:56 -133.040367 0.028129 BFGS: 470 17:06:57 -133.040916 0.030400 BFGS: 471 17:06:57 -133.041524 0.030050 BFGS: 472 17:06:57 -133.042190 0.031929 BFGS: 473 17:06:57 -133.042808 0.031903 BFGS: 474 17:06:57 -133.043265 0.024869 BFGS: 475 17:06:57 -133.043605 0.021712 BFGS: 476 17:06:57 -133.043941 0.019436 BFGS: 477 17:06:58 -133.044302 0.021170 BFGS: 478 17:06:58 -133.044604 0.017694 BFGS: 479 17:06:58 -133.044791 0.015895 BFGS: 480 17:06:58 -133.044901 0.015222 BFGS: 481 17:06:58 -133.044996 0.013529 BFGS: 482 17:06:58 -133.045100 0.010840 BFGS: 483 17:06:58 -133.045194 0.010304 BFGS: 484 17:06:59 -133.045267 0.010060 BFGS: 485 17:06:59 -133.045325 0.009865 BFGS: 486 17:06:59 -133.045376 0.009315 BFGS: 487 17:06:59 -133.045419 0.008220 BFGS: 488 17:06:59 -133.045454 0.006887 BFGS: 489 17:06:59 -133.045485 0.006188 BFGS: 490 17:06:59 -133.045519 0.005981 BFGS: 491 17:06:59 -133.045556 0.005384 BFGS: 492 17:07:00 -133.045587 0.005695 BFGS: 493 17:07:00 -133.045610 0.005044 BFGS: 494 17:07:00 -133.045629 0.004252 BFGS: 495 17:07:00 -133.045648 0.004321 BFGS: 496 17:07:00 -133.045665 0.004405 BFGS: 497 17:07:00 -133.045678 0.004493 BFGS: 498 17:07:00 -133.045688 0.004509 BFGS: 499 17:07:01 -133.045698 0.004499 BFGS: 500 17:07:01 -133.045710 0.004406 BFGS: 501 17:07:01 -133.045722 0.004230 BFGS: 502 17:07:01 -133.045733 0.003920 BFGS: 503 17:07:01 -133.045742 0.003494 BFGS: 504 17:07:01 -133.045752 0.002869 BFGS: 505 17:07:01 -133.045762 0.002910 BFGS: 506 17:07:02 -133.045770 0.002991 BFGS: 507 17:07:02 -133.045775 0.002751 BFGS: 508 17:07:02 -133.045778 0.002228 BFGS: 509 17:07:02 -133.045781 0.001598 BFGS: 510 17:07:02 -133.045784 0.001361 BFGS: 511 17:07:02 -133.045787 0.001634 BFGS: 512 17:07:02 -133.045789 0.001775 BFGS: 513 17:07:03 -133.045792 0.001555 BFGS: 514 17:07:03 -133.045794 0.001319 BFGS: 515 17:07:03 -133.045796 0.001211 BFGS: 516 17:07:03 -133.045797 0.000958 BFGS: 517 17:07:03 -133.045798 0.000944 BFGS: 518 17:07:03 -133.045799 0.000800 BFGS: 519 17:07:03 -133.045799 0.000640 BFGS: 520 17:07:03 -133.045800 0.000891 BFGS: 521 17:07:04 -133.045801 0.001056 BFGS: 522 17:07:04 -133.045801 0.000898 BFGS: 523 17:07:04 -133.045802 0.000768 BFGS: 524 17:07:04 -133.045802 0.000814 BFGS: 525 17:07:04 -133.045802 0.000617 BFGS: 526 17:07:04 -133.045803 0.000399 BFGS: 527 17:07:04 -133.045803 0.000394 BFGS: 528 17:07:04 -133.045803 0.000401 BFGS: 529 17:07:05 -133.045803 0.000457 BFGS: 530 17:07:05 -133.045803 0.000464 BFGS: 531 17:07:05 -133.045803 0.000343 BFGS: 532 17:07:05 -133.045803 0.000193 BFGS: 533 17:07:05 -133.045803 0.000128 BFGS: 534 17:07:05 -133.045803 0.000086 BFGS: 535 17:07:05 -133.045803 0.000071 BFGS: 536 17:07:06 -133.045803 0.000055 BFGS: 537 17:07:06 -133.045803 0.000032 BFGS: 538 17:07:06 -133.045803 0.000022 BFGS: 539 17:07:06 -133.045803 0.000013 BFGS: 540 17:07:06 -133.045803 0.000006 BFGS: 541 17:07:06 -133.045803 0.000004 BFGS: 542 17:07:06 -133.045803 0.000002 BFGS: 543 17:07:07 -133.045803 0.000002 BFGS: 544 17:07:07 -133.045803 0.000001 BFGS: 545 17:07:07 -133.045803 0.000001 BFGS: 546 17:07:07 -133.045803 0.000000 BFGS: 547 17:07:07 -133.045803 0.000000 BFGS: 548 17:07:07 -133.045803 0.000000 BFGS: 549 17:07:07 -133.045803 0.000000 BFGS: 550 17:07:07 -133.045803 0.000000 BFGS: 551 17:07:08 -133.045803 0.000000 BFGS: 552 17:07:08 -133.045803 0.000000 BFGS: 553 17:07:08 -133.045803 0.000000 BFGS: 554 17:07:08 -133.045803 0.000000 BFGS: 555 17:07:08 -133.045803 0.000000 BFGS: 556 17:07:08 -133.045803 0.000000 BFGS: 557 17:07:08 -133.045803 0.000000 BFGS: 558 17:07:09 -133.045803 0.000000 BFGS: 559 17:07:09 -133.045803 0.000000 BFGS: 560 17:07:09 -133.045803 0.000000 BFGS: 561 17:07:09 -133.045803 0.000000 BFGS: 562 17:07:09 -133.045803 0.000000 BFGS: 563 17:07:09 -133.045803 0.000000 BFGS: 564 17:07:09 -133.045803 0.000000 BFGS: 565 17:07:09 -133.045803 0.000000 BFGS: 566 17:07:10 -133.045803 0.000000 BFGS: 567 17:07:10 -133.045803 0.000000 BFGS: 568 17:07:10 -133.045803 0.000000 BFGS: 569 17:07:10 -133.045803 0.000000 BFGS: 570 17:07:10 -133.045803 0.000000 BFGS: 571 17:07:10 -133.045803 0.000000 BFGS: 572 17:07:10 -133.045803 0.000000 BFGS: 573 17:07:11 -133.045803 0.000000 BFGS: 574 17:07:11 -133.045803 0.000000 BFGS: 575 17:07:11 -133.045803 0.000000 BFGS: 576 17:07:11 -133.045803 0.000000 BFGS: 577 17:07:11 -133.045803 0.000000 BFGS: 578 17:07:11 -133.045803 0.000000 BFGS: 579 17:07:11 -133.045803 0.000000 BFGS: 580 17:07:12 -133.045803 0.000000 BFGS: 581 17:07:12 -133.045803 0.000000 BFGS: 582 17:07:12 -133.045803 0.000000 BFGS: 583 17:07:12 -133.045803 0.000000 BFGS: 584 17:07:12 -133.045803 0.000000 BFGS: 585 17:07:12 -133.045803 0.000000 BFGS: 586 17:07:12 -133.045803 0.000000 BFGS: 587 17:07:13 -133.045803 0.000000 BFGS: 588 17:07:13 -133.045803 0.000000 BFGS: 589 17:07:13 -133.045803 0.000000 BFGS: 590 17:07:13 -133.045803 0.000000 BFGS: 591 17:07:13 -133.045803 0.000000 BFGS: 592 17:07:13 -133.045803 0.000000 BFGS: 593 17:07:13 -133.045803 0.000000 BFGS: 594 17:07:14 -133.045803 0.000000 BFGS: 595 17:07:14 -133.045803 0.000000 BFGS: 596 17:07:14 -133.045803 0.000000 BFGS: 597 17:07:14 -133.045803 0.000000 BFGS: 598 17:07:14 -133.045803 0.000000 BFGS: 599 17:07:14 -133.045803 0.000000 BFGS: 600 17:07:14 -133.045803 0.000000 BFGS: 601 17:07:14 -133.045803 0.000000 BFGS: 602 17:07:15 -133.045803 0.000000 BFGS: 603 17:07:15 -133.045803 0.000000 Minimization converged after 603 steps. Maximum force component: 9.582419221824958e-09 eV/Angstrom Maximum stress component: 5.737624804738103e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.20422964 0.13411761 0.27002357] [0.79577036 0.63411761 0.22997643] [0.79577036 0.86588239 0.72997643] [0.20422964 0.36588239 0.77002357] [0.23155465 0.33366814 0.29606081] [0.76844535 0.83366814 0.20393919] [0.76844535 0.66633186 0.70393919] [0.23155465 0.16633186 0.79606081] [0.46229559 0.34346059 0.49320077] [0.53770441 0.84346059 0.00679923] [0.53770441 0.65653941 0.50679923] [0.46229559 0.15653941 0.99320077] [0.48747982 0.33235084 0.84239939] [0.51252018 0.83235084 0.65760061] [0.51252018 0.66764916 0.15760061] [0.48747982 0.16764916 0.34239939] [0.54792248 0.16525272 0.72095028] [0.45207752 0.66525272 0.77904972] [0.45207752 0.83474728 0.27904972] [0.54792248 0.33474728 0.22095028] [0.44191351 0.00423949 0.73118079] [0.55808649 0.50423949 0.76881921] [0.55808649 0.99576051 0.26881921] [0.44191351 0.49576051 0.23118079] [0.31157664 0.94425389 0.36243166] [0.68842336 0.44425389 0.13756834] [0.68842336 0.05574611 0.63756834] [0.31157664 0.55574611 0.86243166] [0.2022963 0.02292188 0.54785893] [0.7977037 0.52292188 0.95214107] [0.7977037 0.97707812 0.45214107] [0.2022963 0.47707812 0.04785893] [0.00992039 0.42311567 0.10797211] [0.99007961 0.92311567 0.39202789] [0.99007961 0.57688433 0.89202789] [0.00992039 0.07688433 0.60797211] [0.00126405 0.6200262 0.24461691] [0.99873595 0.1200262 0.25538309] [0.99873595 0.3799738 0.75538309] [0.00126405 0.8799738 0.74461691] [0.98342302 0.76147058 0.00568062] [0.01657698 0.26147058 0.49431938] [0.01657698 0.23852942 0.99431938] [0.98342302 0.73852942 0.50568062] [0.06889796 0.94231967 0.15702474] [0.93110204 0.44231967 0.34297526] [0.93110204 0.05768033 0.84297526] [0.06889796 0.55768033 0.65702474] [0.19636657 0.81217193 0.05413084] [0.80363343 0.31217193 0.44586916] [0.80363343 0.18782807 0.94586916] [0.19636657 0.68782807 0.55413084] [0.31206033 0.73118407 0.39738103] [0.68793967 0.23118407 0.10261897] [0.68793967 0.26881593 0.60261897] [0.31206033 0.76881593 0.89738103] [0.34521798 0.53311772 0.43457322] [0.65478202 0.03311772 0.06542678] [0.65478202 0.46688228 0.56542678] [0.34521798 0.96688228 0.93457322] [0.17663229 0.47580459 0.47801807] [0.82336771 0.97580459 0.02198193] [0.82336771 0.52419541 0.52198193] [0.17663229 0.02419541 0.97801807]] cellpar = Cell([[16.191848573755237, -3.333232865706459e-17, -0.2508750405423449], [-2.6798367647516577e-17, 15.781739004227017, -4.4270234327091556e-17], [-5.24365122712999, -1.321726113803769e-17, 8.393584773724562]]) forces = [[-1.76784249e-09 -2.24138785e-09 3.66114071e-09] [ 1.76784249e-09 -2.24138785e-09 -3.66114071e-09] [ 1.76784249e-09 2.24138785e-09 -3.66114071e-09] [-1.76784249e-09 2.24138785e-09 3.66114071e-09] [ 4.20193990e-10 5.50364549e-10 -2.07332664e-09] [-4.20193990e-10 5.50364549e-10 2.07332664e-09] [-4.20193990e-10 -5.50364549e-10 2.07332664e-09] [ 4.20193990e-10 -5.50364549e-10 -2.07332664e-09] [ 1.43700466e-10 2.96132045e-10 2.98367619e-09] [-1.43700466e-10 2.96132045e-10 -2.98367619e-09] [-1.43700466e-10 -2.96132045e-10 -2.98367619e-09] [ 1.43700466e-10 -2.96132045e-10 2.98367619e-09] [ 3.32855529e-09 3.47012492e-10 4.37968826e-09] [-3.32855529e-09 3.47012492e-10 -4.37968826e-09] [-3.32855529e-09 -3.47012492e-10 -4.37968826e-09] [ 3.32855529e-09 -3.47012492e-10 4.37968826e-09] [-4.05492099e-09 -9.43056359e-10 -2.33785494e-09] [ 4.05492099e-09 -9.43056359e-10 2.33785494e-09] [ 4.05492099e-09 9.43056359e-10 2.33785494e-09] [-4.05492099e-09 9.43056359e-10 -2.33785494e-09] [ 4.27012058e-09 5.52419611e-10 1.02550016e-09] [-4.27012058e-09 5.52419611e-10 -1.02550016e-09] [-4.27012058e-09 -5.52419611e-10 -1.02550016e-09] [ 4.27012058e-09 -5.52419611e-10 1.02550016e-09] [ 9.58241922e-09 7.37691548e-12 -1.43285650e-09] [-9.58241922e-09 7.37691548e-12 1.43285650e-09] [-9.58241922e-09 -7.37691548e-12 1.43285650e-09] [ 9.58241922e-09 -7.37691548e-12 -1.43285650e-09] [-1.84878128e-09 -4.20396497e-10 -4.22003317e-09] [ 1.84878128e-09 -4.20396497e-10 4.22003317e-09] [ 1.84878128e-09 4.20396497e-10 4.22003317e-09] [-1.84878128e-09 4.20396497e-10 -4.22003317e-09] [ 7.02631838e-09 3.05456004e-10 4.79898395e-09] [-7.02631838e-09 3.05456004e-10 -4.79898395e-09] [-7.02631838e-09 -3.05456004e-10 -4.79898395e-09] [ 7.02631838e-09 -3.05456004e-10 4.79898395e-09] [-9.42960814e-11 9.34124201e-10 3.68344440e-09] [ 9.42960814e-11 9.34124201e-10 -3.68344440e-09] [ 9.42960814e-11 -9.34124201e-10 -3.68344440e-09] [-9.42960814e-11 -9.34124201e-10 3.68344440e-09] [-1.89183154e-10 -1.31975413e-09 -2.70494162e-10] [ 1.89183154e-10 -1.31975413e-09 2.70494162e-10] [ 1.89183154e-10 1.31975413e-09 2.70494162e-10] [-1.89183154e-10 1.31975413e-09 -2.70494162e-10] [ 7.23061606e-09 -7.87092561e-11 2.15658375e-09] [-7.23061606e-09 -7.87092561e-11 -2.15658375e-09] [-7.23061606e-09 7.87092561e-11 -2.15658375e-09] [ 7.23061606e-09 7.87092561e-11 2.15658375e-09] [ 9.98297389e-10 -4.07566080e-09 1.90079559e-09] [-9.98297389e-10 -4.07566080e-09 -1.90079559e-09] [-9.98297389e-10 4.07566080e-09 -1.90079559e-09] [ 9.98297389e-10 4.07566080e-09 1.90079559e-09] [ 2.20712072e-09 -9.00237558e-09 -1.55568306e-09] [-2.20712072e-09 -9.00237558e-09 1.55568306e-09] [-2.20712072e-09 9.00237558e-09 1.55568306e-09] [ 2.20712072e-09 9.00237558e-09 -1.55568306e-09] [-3.31179792e-09 -5.68741288e-09 -4.07141380e-09] [ 3.31179792e-09 -5.68741288e-09 4.07141380e-09] [ 3.31179792e-09 5.68741288e-09 4.07141380e-09] [-3.31179792e-09 5.68741288e-09 -4.07141380e-09] [-5.48485104e-09 1.41666814e-09 1.13167699e-09] [ 5.48485104e-09 1.41666814e-09 -1.13167699e-09] [ 5.48485104e-09 -1.41666814e-09 -1.13167699e-09] [-5.48485104e-09 -1.41666814e-09 1.13167699e-09]] stress = [-1.71738421e-11 4.08246198e-11 5.73762480e-11 3.06699031e-29 3.53026979e-11 -9.76794643e-29] energy per atom = -2.078840678711891 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0