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 16:33:36 133.028983 16.155121 BFGS: 1 16:33:37 87.697679 14.010841 BFGS: 2 16:33:37 51.956691 12.097062 BFGS: 3 16:33:37 22.023623 10.495660 BFGS: 4 16:33:37 -2.026369 9.233851 BFGS: 5 16:33:37 -21.557466 8.113905 BFGS: 6 16:33:37 -37.660040 7.079222 BFGS: 7 16:33:38 -51.164476 6.094383 BFGS: 8 16:33:38 -62.661362 5.143677 BFGS: 9 16:33:38 -72.425616 4.390253 BFGS: 10 16:33:38 -80.448360 3.705176 BFGS: 11 16:33:38 -87.127516 3.120200 BFGS: 12 16:33:39 -92.716977 2.804911 BFGS: 13 16:33:39 -97.302284 2.502162 BFGS: 14 16:33:39 -100.383462 2.215674 BFGS: 15 16:33:39 -102.453825 1.904048 BFGS: 16 16:33:39 -103.862682 1.541907 BFGS: 17 16:33:40 -104.842158 1.162199 BFGS: 18 16:33:40 -105.548321 1.015442 BFGS: 19 16:33:40 -106.105952 0.954228 BFGS: 20 16:33:40 -106.593784 0.989941 BFGS: 21 16:33:41 -107.122471 1.098802 BFGS: 22 16:33:41 -107.683643 1.077197 BFGS: 23 16:33:41 -108.185714 1.140030 BFGS: 24 16:33:41 -108.631769 1.171370 BFGS: 25 16:33:41 -109.035854 1.145410 BFGS: 26 16:33:41 -109.420099 1.051771 BFGS: 27 16:33:42 -109.802542 0.920621 BFGS: 28 16:33:42 -110.193118 0.829233 BFGS: 29 16:33:42 -110.593130 0.678656 BFGS: 30 16:33:42 -110.996108 0.701243 BFGS: 31 16:33:42 -111.393698 0.723190 BFGS: 32 16:33:42 -111.778779 0.976012 BFGS: 33 16:33:43 -112.135160 1.181813 BFGS: 34 16:33:43 -112.492776 1.301176 BFGS: 35 16:33:43 -112.859744 1.351834 BFGS: 36 16:33:43 -113.238899 1.343493 BFGS: 37 16:33:43 -113.633869 1.278799 BFGS: 38 16:33:43 -114.044999 1.159689 BFGS: 39 16:33:44 -114.459839 1.131150 BFGS: 40 16:33:44 -114.881167 1.114844 BFGS: 41 16:33:44 -115.308235 1.106313 BFGS: 42 16:33:44 -115.737825 1.126830 BFGS: 43 16:33:44 -116.166095 1.118004 BFGS: 44 16:33:45 -116.590449 1.083609 BFGS: 45 16:33:45 -117.010351 1.027683 BFGS: 46 16:33:45 -117.426993 0.953282 BFGS: 47 16:33:45 -117.842523 0.990093 BFGS: 48 16:33:45 -118.259672 1.007045 BFGS: 49 16:33:45 -118.682053 1.039331 BFGS: 50 16:33:46 -119.109016 1.170574 BFGS: 51 16:33:46 -119.521153 1.256517 BFGS: 52 16:33:46 -119.919964 1.305095 BFGS: 53 16:33:46 -120.331189 1.326316 BFGS: 54 16:33:46 -120.811157 1.313145 BFGS: 55 16:33:47 -121.446449 1.194022 BFGS: 56 16:33:47 -121.975968 0.968558 BFGS: 57 16:33:47 -122.542909 0.936838 BFGS: 58 16:33:47 -123.048234 0.878048 BFGS: 59 16:33:48 -123.444286 0.704669 BFGS: 60 16:33:48 -123.734928 0.843825 BFGS: 61 16:33:48 -123.968723 0.751076 BFGS: 62 16:33:48 -124.108216 0.372380 BFGS: 63 16:33:48 -124.185332 0.310270 BFGS: 64 16:33:49 -124.241633 0.289640 BFGS: 65 16:33:49 -124.294700 0.283637 BFGS: 66 16:33:50 -124.341494 0.259386 BFGS: 67 16:33:50 -124.396239 0.236341 BFGS: 68 16:33:50 -124.448909 0.241946 BFGS: 69 16:33:50 -124.493744 0.254882 BFGS: 70 16:33:51 -124.533923 0.249708 BFGS: 71 16:33:51 -124.571749 0.228057 BFGS: 72 16:33:51 -124.603158 0.231828 BFGS: 73 16:33:51 -124.626324 0.167882 BFGS: 74 16:33:52 -124.643614 0.194323 BFGS: 75 16:33:52 -124.659886 0.218721 BFGS: 76 16:33:52 -124.676405 0.236699 BFGS: 77 16:33:52 -124.690180 0.242365 BFGS: 78 16:33:52 -124.701938 0.240034 BFGS: 79 16:33:53 -124.715522 0.236431 BFGS: 80 16:33:53 -124.730852 0.237122 BFGS: 81 16:33:53 -124.745105 0.242886 BFGS: 82 16:33:53 -124.758310 0.251288 BFGS: 83 16:33:53 -124.770669 0.259862 BFGS: 84 16:33:53 -124.782800 0.267016 BFGS: 85 16:33:53 -124.795293 0.272048 BFGS: 86 16:33:53 -124.808504 0.274772 BFGS: 87 16:33:53 -124.822572 0.275203 BFGS: 88 16:33:53 -124.837476 0.273406 BFGS: 89 16:33:53 -124.853086 0.269467 BFGS: 90 16:33:53 -124.869203 0.263478 BFGS: 91 16:33:54 -124.885591 0.255548 BFGS: 92 16:33:54 -124.902010 0.245807 BFGS: 93 16:33:54 -124.918235 0.234407 BFGS: 94 16:33:54 -124.934077 0.221525 BFGS: 95 16:33:54 -124.949392 0.207373 BFGS: 96 16:33:55 -124.964098 0.192195 BFGS: 97 16:33:55 -124.978174 0.176284 BFGS: 98 16:33:55 -124.991672 0.174298 BFGS: 99 16:33:55 -125.004713 0.176729 BFGS: 100 16:33:55 -125.017473 0.175468 BFGS: 101 16:33:55 -125.030169 0.169440 BFGS: 102 16:33:55 -125.043026 0.157897 BFGS: 103 16:33:56 -125.056238 0.140504 BFGS: 104 16:33:56 -125.069932 0.129617 BFGS: 105 16:33:56 -125.084143 0.145470 BFGS: 106 16:33:56 -125.098802 0.159546 BFGS: 107 16:33:56 -125.113744 0.168251 BFGS: 108 16:33:56 -125.128736 0.171253 BFGS: 109 16:33:57 -125.143520 0.168765 BFGS: 110 16:33:57 -125.157858 0.161541 BFGS: 111 16:33:57 -125.171573 0.150770 BFGS: 112 16:33:57 -125.184571 0.142869 BFGS: 113 16:33:57 -125.196827 0.148463 BFGS: 114 16:33:57 -125.208383 0.156045 BFGS: 115 16:33:57 -125.219297 0.159105 BFGS: 116 16:33:58 -125.229665 0.158721 BFGS: 117 16:33:58 -125.239553 0.155961 BFGS: 118 16:33:58 -125.249063 0.151735 BFGS: 119 16:33:58 -125.258242 0.146833 BFGS: 120 16:33:58 -125.267188 0.145195 BFGS: 121 16:33:58 -125.275929 0.147659 BFGS: 122 16:33:59 -125.284562 0.150540 BFGS: 123 16:33:59 -125.293146 0.154037 BFGS: 124 16:33:59 -125.302421 0.167883 BFGS: 125 16:33:59 -125.312586 0.182753 BFGS: 126 16:33:59 -125.324238 0.199163 BFGS: 127 16:33:59 -125.337397 0.216966 BFGS: 128 16:34:00 -125.352637 0.236839 BFGS: 129 16:34:00 -125.370015 0.258454 BFGS: 130 16:34:00 -125.390249 0.282429 BFGS: 131 16:34:00 -125.413600 0.308350 BFGS: 132 16:34:00 -125.440953 0.336521 BFGS: 133 16:34:01 -125.472872 0.366399 BFGS: 134 16:34:01 -125.510320 0.397651 BFGS: 135 16:34:02 -125.554027 0.429286 BFGS: 136 16:34:02 -125.604733 0.460100 BFGS: 137 16:34:03 -125.662795 0.488411 BFGS: 138 16:34:03 -125.728127 0.512374 BFGS: 139 16:34:04 -125.799989 0.530167 BFGS: 140 16:34:04 -125.876984 0.540385 BFGS: 141 16:34:04 -125.957144 0.542344 BFGS: 142 16:34:05 -126.038180 0.536313 BFGS: 143 16:34:05 -126.117453 0.524457 BFGS: 144 16:34:06 -126.194396 0.506976 BFGS: 145 16:34:06 -126.268225 0.485549 BFGS: 146 16:34:06 -126.339099 0.460656 BFGS: 147 16:34:07 -126.406115 0.434310 BFGS: 148 16:34:07 -126.470420 0.424841 BFGS: 149 16:34:07 -126.530110 0.423208 BFGS: 150 16:34:07 -126.588320 0.423378 BFGS: 151 16:34:08 -126.640862 0.418667 BFGS: 152 16:34:08 -126.692916 0.417334 BFGS: 153 16:34:08 -126.740042 0.411841 BFGS: 154 16:34:08 -126.785717 0.407819 BFGS: 155 16:34:08 -126.828245 0.401992 BFGS: 156 16:34:08 -126.868931 0.396308 BFGS: 157 16:34:08 -126.907415 0.389814 BFGS: 158 16:34:08 -126.944230 0.383112 BFGS: 159 16:34:09 -126.979403 0.375956 BFGS: 160 16:34:09 -127.013229 0.368550 BFGS: 161 16:34:09 -127.045831 0.360849 BFGS: 162 16:34:09 -127.077413 0.352933 BFGS: 163 16:34:09 -127.108109 0.344814 BFGS: 164 16:34:09 -127.138070 0.336534 BFGS: 165 16:34:09 -127.167411 0.328117 BFGS: 166 16:34:09 -127.196245 0.319592 BFGS: 167 16:34:09 -127.224660 0.310986 BFGS: 168 16:34:09 -127.252730 0.302323 BFGS: 169 16:34:10 -127.280513 0.293628 BFGS: 170 16:34:10 -127.308050 0.284927 BFGS: 171 16:34:10 -127.335364 0.276245 BFGS: 172 16:34:10 -127.362466 0.267607 BFGS: 173 16:34:10 -127.389346 0.259045 BFGS: 174 16:34:10 -127.415980 0.250588 BFGS: 175 16:34:10 -127.442329 0.242275 BFGS: 176 16:34:10 -127.468336 0.234154 BFGS: 177 16:34:11 -127.493928 0.229027 BFGS: 178 16:34:11 -127.519017 0.223513 BFGS: 179 16:34:11 -127.543497 0.216406 BFGS: 180 16:34:11 -127.567248 0.207575 BFGS: 181 16:34:11 -127.590133 0.207074 BFGS: 182 16:34:11 -127.612001 0.209650 BFGS: 183 16:34:11 -127.632694 0.210736 BFGS: 184 16:34:12 -127.652066 0.209838 BFGS: 185 16:34:12 -127.670015 0.206419 BFGS: 186 16:34:12 -127.686551 0.202749 BFGS: 187 16:34:12 -127.701452 0.213577 BFGS: 188 16:34:12 -127.715209 0.227651 BFGS: 189 16:34:12 -127.728318 0.243627 BFGS: 190 16:34:12 -127.741050 0.260074 BFGS: 191 16:34:12 -127.753522 0.275945 BFGS: 192 16:34:13 -127.765792 0.290594 BFGS: 193 16:34:13 -127.777940 0.303653 BFGS: 194 16:34:13 -127.790129 0.314966 BFGS: 195 16:34:13 -127.802659 0.324534 BFGS: 196 16:34:13 -127.815975 0.332463 BFGS: 197 16:34:13 -127.830621 0.338907 BFGS: 198 16:34:13 -127.847105 0.344008 BFGS: 199 16:34:13 -127.865721 0.347836 BFGS: 200 16:34:14 -127.886377 0.350352 BFGS: 201 16:34:14 -127.908571 0.351425 BFGS: 202 16:34:14 -127.931593 0.350930 BFGS: 203 16:34:14 -127.954875 0.348844 BFGS: 204 16:34:14 -127.978202 0.345253 BFGS: 205 16:34:14 -128.001684 0.340281 BFGS: 206 16:34:14 -128.025625 0.334011 BFGS: 207 16:34:14 -128.050408 0.334325 BFGS: 208 16:34:15 -128.076425 0.344092 BFGS: 209 16:34:15 -128.104021 0.349687 BFGS: 210 16:34:15 -128.133442 0.350225 BFGS: 211 16:34:15 -128.164797 0.345105 BFGS: 212 16:34:15 -128.198051 0.334077 BFGS: 213 16:34:15 -128.233044 0.317237 BFGS: 214 16:34:16 -128.269533 0.325682 BFGS: 215 16:34:16 -128.307236 0.331467 BFGS: 216 16:34:16 -128.345872 0.344200 BFGS: 217 16:34:16 -128.385196 0.351949 BFGS: 218 16:34:16 -128.425002 0.353279 BFGS: 219 16:34:16 -128.465127 0.346998 BFGS: 220 16:34:16 -128.505424 0.331865 BFGS: 221 16:34:16 -128.545725 0.306661 BFGS: 222 16:34:17 -128.585782 0.270371 BFGS: 223 16:34:17 -128.625212 0.231408 BFGS: 224 16:34:17 -128.663464 0.234428 BFGS: 225 16:34:17 -128.693921 0.229971 BFGS: 226 16:34:17 -128.719838 0.229110 BFGS: 227 16:34:17 -128.743122 0.219474 BFGS: 228 16:34:18 -128.764564 0.203682 BFGS: 229 16:34:18 -128.784192 0.185672 BFGS: 230 16:34:18 -128.802493 0.179273 BFGS: 231 16:34:18 -128.818975 0.168946 BFGS: 232 16:34:19 -128.835044 0.158279 BFGS: 233 16:34:19 -128.848805 0.143121 BFGS: 234 16:34:19 -128.863846 0.132832 BFGS: 235 16:34:19 -128.875909 0.130010 BFGS: 236 16:34:19 -128.889501 0.137625 BFGS: 237 16:34:19 -128.902143 0.139791 BFGS: 238 16:34:19 -128.915548 0.142504 BFGS: 239 16:34:19 -128.929034 0.144335 BFGS: 240 16:34:19 -128.942967 0.145943 BFGS: 241 16:34:20 -128.956821 0.150596 BFGS: 242 16:34:20 -128.969830 0.153571 BFGS: 243 16:34:20 -128.982047 0.154869 BFGS: 244 16:34:20 -128.993469 0.154252 BFGS: 245 16:34:20 -129.004112 0.151629 BFGS: 246 16:34:20 -129.013998 0.146491 BFGS: 247 16:34:20 -129.023324 0.138270 BFGS: 248 16:34:20 -129.032672 0.124968 BFGS: 249 16:34:20 -129.040825 0.112434 BFGS: 250 16:34:21 -129.051471 0.096742 BFGS: 251 16:34:21 -129.059706 0.100771 BFGS: 252 16:34:21 -129.065741 0.082670 BFGS: 253 16:34:21 -129.070292 0.074824 BFGS: 254 16:34:21 -129.073906 0.071126 BFGS: 255 16:34:21 -129.076490 0.070625 BFGS: 256 16:34:21 -129.078265 0.065550 BFGS: 257 16:34:21 -129.079729 0.069608 BFGS: 258 16:34:21 -129.080966 0.076941 BFGS: 259 16:34:22 -129.082086 0.081004 BFGS: 260 16:34:22 -129.083245 0.082751 BFGS: 261 16:34:22 -129.084772 0.079841 BFGS: 262 16:34:22 -129.086683 0.070877 BFGS: 263 16:34:22 -129.088654 0.057061 BFGS: 264 16:34:22 -129.090459 0.053504 BFGS: 265 16:34:22 -129.092273 0.057043 BFGS: 266 16:34:22 -129.094299 0.053836 BFGS: 267 16:34:23 -129.096409 0.048816 BFGS: 268 16:34:23 -129.098372 0.045434 BFGS: 269 16:34:23 -129.100202 0.039959 BFGS: 270 16:34:23 -129.101953 0.039901 BFGS: 271 16:34:23 -129.103433 0.043718 BFGS: 272 16:34:23 -129.104568 0.045486 BFGS: 273 16:34:23 -129.105679 0.047688 BFGS: 274 16:34:23 -129.107219 0.052160 BFGS: 275 16:34:23 -129.109449 0.063009 BFGS: 276 16:34:24 -129.111628 0.061529 BFGS: 277 16:34:24 -129.113644 0.063339 BFGS: 278 16:34:24 -129.115515 0.063896 BFGS: 279 16:34:24 -129.117266 0.061692 BFGS: 280 16:34:24 -129.118967 0.069193 BFGS: 281 16:34:24 -129.120684 0.081425 BFGS: 282 16:34:24 -129.122435 0.094583 BFGS: 283 16:34:24 -129.124483 0.108128 BFGS: 284 16:34:24 -129.127038 0.121810 BFGS: 285 16:34:24 -129.130266 0.135462 BFGS: 286 16:34:25 -129.134325 0.148915 BFGS: 287 16:34:25 -129.139366 0.161942 BFGS: 288 16:34:25 -129.145510 0.174272 BFGS: 289 16:34:25 -129.152826 0.185606 BFGS: 290 16:34:25 -129.161313 0.195663 BFGS: 291 16:34:25 -129.170910 0.204211 BFGS: 292 16:34:25 -129.181502 0.214219 BFGS: 293 16:34:25 -129.192942 0.227393 BFGS: 294 16:34:25 -129.205081 0.239836 BFGS: 295 16:34:25 -129.217797 0.251434 BFGS: 296 16:34:25 -129.231031 0.262097 BFGS: 297 16:34:25 -129.244825 0.271755 BFGS: 298 16:34:25 -129.259357 0.280366 BFGS: 299 16:34:26 -129.274969 0.287932 BFGS: 300 16:34:26 -129.292200 0.294476 BFGS: 301 16:34:26 -129.311819 0.300027 BFGS: 302 16:34:26 -129.334854 0.304604 BFGS: 303 16:34:26 -129.362593 0.308202 BFGS: 304 16:34:26 -129.396526 0.310767 BFGS: 305 16:34:26 -129.438189 0.312179 BFGS: 306 16:34:26 -129.488870 0.312252 BFGS: 307 16:34:27 -129.549198 0.310768 BFGS: 308 16:34:27 -129.618687 0.307541 BFGS: 309 16:34:27 -129.695366 0.310173 BFGS: 310 16:34:27 -129.775621 0.329485 BFGS: 311 16:34:27 -129.854197 0.342664 BFGS: 312 16:34:27 -129.927162 0.349999 BFGS: 313 16:34:27 -129.994287 0.352171 BFGS: 314 16:34:28 -130.055108 0.350164 BFGS: 315 16:34:28 -130.109835 0.344618 BFGS: 316 16:34:28 -130.158646 0.336225 BFGS: 317 16:34:28 -130.202048 0.325379 BFGS: 318 16:34:28 -130.240419 0.312571 BFGS: 319 16:34:28 -130.274342 0.298008 BFGS: 320 16:34:28 -130.304222 0.282086 BFGS: 321 16:34:28 -130.330641 0.264868 BFGS: 322 16:34:28 -130.353957 0.246753 BFGS: 323 16:34:28 -130.374734 0.227665 BFGS: 324 16:34:28 -130.393244 0.208135 BFGS: 325 16:34:29 -130.410059 0.187913 BFGS: 326 16:34:29 -130.425318 0.180562 BFGS: 327 16:34:29 -130.439703 0.184267 BFGS: 328 16:34:29 -130.453096 0.187441 BFGS: 329 16:34:29 -130.466574 0.192202 BFGS: 330 16:34:29 -130.479326 0.194887 BFGS: 331 16:34:29 -130.493672 0.201460 BFGS: 332 16:34:29 -130.506886 0.201671 BFGS: 333 16:34:29 -130.523995 0.208220 BFGS: 334 16:34:29 -130.537916 0.199536 BFGS: 335 16:34:30 -130.554283 0.188656 BFGS: 336 16:34:30 -130.569180 0.175667 BFGS: 337 16:34:30 -130.584591 0.161803 BFGS: 338 16:34:30 -130.601715 0.146312 BFGS: 339 16:34:30 -130.615019 0.135363 BFGS: 340 16:34:30 -130.626952 0.127335 BFGS: 341 16:34:30 -130.638216 0.121219 BFGS: 342 16:34:30 -130.649048 0.116474 BFGS: 343 16:34:30 -130.659426 0.112816 BFGS: 344 16:34:30 -130.669344 0.110032 BFGS: 345 16:34:30 -130.678764 0.107991 BFGS: 346 16:34:30 -130.687715 0.106555 BFGS: 347 16:34:31 -130.696233 0.105625 BFGS: 348 16:34:31 -130.704399 0.105091 BFGS: 349 16:34:31 -130.712296 0.108067 BFGS: 350 16:34:31 -130.720021 0.112925 BFGS: 351 16:34:31 -130.727660 0.117567 BFGS: 352 16:34:31 -130.735293 0.121999 BFGS: 353 16:34:31 -130.742984 0.126199 BFGS: 354 16:34:31 -130.750791 0.130146 BFGS: 355 16:34:31 -130.758757 0.133798 BFGS: 356 16:34:31 -130.766922 0.137109 BFGS: 357 16:34:31 -130.775321 0.140011 BFGS: 358 16:34:31 -130.783991 0.142429 BFGS: 359 16:34:32 -130.792968 0.144265 BFGS: 360 16:34:32 -130.802295 0.150283 BFGS: 361 16:34:32 -130.812021 0.157149 BFGS: 362 16:34:32 -130.822198 0.163608 BFGS: 363 16:34:32 -130.832882 0.169576 BFGS: 364 16:34:32 -130.844131 0.174931 BFGS: 365 16:34:32 -130.855999 0.179500 BFGS: 366 16:34:32 -130.868532 0.183066 BFGS: 367 16:34:32 -130.881765 0.185371 BFGS: 368 16:34:32 -130.895719 0.186139 BFGS: 369 16:34:32 -130.910400 0.185114 BFGS: 370 16:34:32 -130.925824 0.182185 BFGS: 371 16:34:33 -130.942054 0.177746 BFGS: 372 16:34:33 -130.959289 0.173839 BFGS: 373 16:34:33 -130.977745 0.176444 BFGS: 374 16:34:33 -130.996459 0.199202 BFGS: 375 16:34:33 -131.014658 0.230764 BFGS: 376 16:34:33 -131.034842 0.262869 BFGS: 377 16:34:33 -131.099704 0.238395 BFGS: 378 16:34:33 -131.148089 0.236920 BFGS: 379 16:34:33 -131.197238 0.245338 BFGS: 380 16:34:33 -131.246260 0.273538 BFGS: 381 16:34:33 -131.282315 0.303408 BFGS: 382 16:34:33 -131.314264 0.325796 BFGS: 383 16:34:33 -131.344973 0.341182 BFGS: 384 16:34:34 -131.375392 0.350811 BFGS: 385 16:34:34 -131.405850 0.356008 BFGS: 386 16:34:34 -131.436467 0.357643 BFGS: 387 16:34:34 -131.467229 0.356426 BFGS: 388 16:34:34 -131.498075 0.352850 BFGS: 389 16:34:34 -131.528879 0.347366 BFGS: 390 16:34:34 -131.559482 0.340381 BFGS: 391 16:34:34 -131.589696 0.332322 BFGS: 392 16:34:34 -131.619328 0.323620 BFGS: 393 16:34:34 -131.648217 0.314679 BFGS: 394 16:34:34 -131.676245 0.305854 BFGS: 395 16:34:34 -131.703387 0.297380 BFGS: 396 16:34:34 -131.729672 0.289409 BFGS: 397 16:34:35 -131.755204 0.281952 BFGS: 398 16:34:35 -131.780098 0.274997 BFGS: 399 16:34:35 -131.804498 0.268424 BFGS: 400 16:34:35 -131.828523 0.262155 BFGS: 401 16:34:35 -131.852319 0.256009 BFGS: 402 16:34:35 -131.876004 0.249896 BFGS: 403 16:34:35 -131.899739 0.243578 BFGS: 404 16:34:35 -131.923652 0.239221 BFGS: 405 16:34:35 -131.947957 0.243957 BFGS: 406 16:34:35 -131.972812 0.247160 BFGS: 407 16:34:35 -131.998547 0.248266 BFGS: 408 16:34:35 -132.025365 0.248029 BFGS: 409 16:34:36 -132.053862 0.262687 BFGS: 410 16:34:36 -132.084168 0.278303 BFGS: 411 16:34:36 -132.117528 0.296190 BFGS: 412 16:34:36 -132.152988 0.314324 BFGS: 413 16:34:36 -132.190057 0.334275 BFGS: 414 16:34:36 -132.225808 0.350189 BFGS: 415 16:34:36 -132.264515 0.369786 BFGS: 416 16:34:36 -132.299019 0.380884 BFGS: 417 16:34:36 -132.337850 0.395735 BFGS: 418 16:34:36 -132.373080 0.402568 BFGS: 419 16:34:36 -132.410154 0.408397 BFGS: 420 16:34:36 -132.442420 0.408253 BFGS: 421 16:34:37 -132.473358 0.405365 BFGS: 422 16:34:37 -132.501721 0.398918 BFGS: 423 16:34:37 -132.528657 0.390459 BFGS: 424 16:34:37 -132.554079 0.379989 BFGS: 425 16:34:37 -132.578454 0.368354 BFGS: 426 16:34:37 -132.601856 0.355603 BFGS: 427 16:34:37 -132.624480 0.342209 BFGS: 428 16:34:37 -132.646376 0.328173 BFGS: 429 16:34:37 -132.667615 0.313786 BFGS: 430 16:34:37 -132.688221 0.299011 BFGS: 431 16:34:37 -132.708210 0.284059 BFGS: 432 16:34:37 -132.727591 0.268860 BFGS: 433 16:34:38 -132.746357 0.253606 BFGS: 434 16:34:38 -132.764519 0.238191 BFGS: 435 16:34:38 -132.782059 0.222827 BFGS: 436 16:34:38 -132.798997 0.207361 BFGS: 437 16:34:38 -132.815314 0.192064 BFGS: 438 16:34:38 -132.831047 0.176724 BFGS: 439 16:34:38 -132.846184 0.161710 BFGS: 440 16:34:38 -132.860792 0.146749 BFGS: 441 16:34:38 -132.874890 0.132345 BFGS: 442 16:34:38 -132.888609 0.121079 BFGS: 443 16:34:38 -132.902084 0.112929 BFGS: 444 16:34:39 -132.915647 0.127314 BFGS: 445 16:34:39 -132.929934 0.141893 BFGS: 446 16:34:39 -132.946041 0.155918 BFGS: 447 16:34:39 -132.960842 0.128185 BFGS: 448 16:34:39 -132.974084 0.119569 BFGS: 449 16:34:39 -132.984097 0.104861 BFGS: 450 16:34:39 -132.992000 0.085696 BFGS: 451 16:34:39 -132.997305 0.063224 BFGS: 452 16:34:39 -133.000003 0.065002 BFGS: 453 16:34:39 -133.006025 0.066660 BFGS: 454 16:34:39 -133.010669 0.070867 BFGS: 455 16:34:40 -133.014645 0.068995 BFGS: 456 16:34:40 -133.018385 0.067921 BFGS: 457 16:34:40 -133.021883 0.062134 BFGS: 458 16:34:40 -133.025364 0.060628 BFGS: 459 16:34:40 -133.028874 0.064510 BFGS: 460 16:34:40 -133.031468 0.061393 BFGS: 461 16:34:40 -133.034325 0.055236 BFGS: 462 16:34:40 -133.035733 0.048009 BFGS: 463 16:34:40 -133.036797 0.044554 BFGS: 464 16:34:40 -133.037707 0.041220 BFGS: 465 16:34:41 -133.038463 0.040434 BFGS: 466 16:34:41 -133.038961 0.039347 BFGS: 467 16:34:41 -133.039385 0.037705 BFGS: 468 16:34:41 -133.039852 0.033934 BFGS: 469 16:34:41 -133.040367 0.028129 BFGS: 470 16:34:41 -133.040917 0.030400 BFGS: 471 16:34:41 -133.041524 0.030050 BFGS: 472 16:34:41 -133.042190 0.031929 BFGS: 473 16:34:41 -133.042808 0.031903 BFGS: 474 16:34:41 -133.043265 0.024869 BFGS: 475 16:34:41 -133.043605 0.021712 BFGS: 476 16:34:41 -133.043941 0.019436 BFGS: 477 16:34:42 -133.044302 0.021170 BFGS: 478 16:34:42 -133.044604 0.017694 BFGS: 479 16:34:42 -133.044791 0.015895 BFGS: 480 16:34:42 -133.044901 0.015222 BFGS: 481 16:34:42 -133.044996 0.013528 BFGS: 482 16:34:42 -133.045100 0.010840 BFGS: 483 16:34:42 -133.045194 0.010304 BFGS: 484 16:34:42 -133.045267 0.010060 BFGS: 485 16:34:42 -133.045325 0.009865 BFGS: 486 16:34:42 -133.045376 0.009315 BFGS: 487 16:34:42 -133.045419 0.008220 BFGS: 488 16:34:43 -133.045454 0.006887 BFGS: 489 16:34:43 -133.045485 0.006188 BFGS: 490 16:34:43 -133.045519 0.005981 BFGS: 491 16:34:43 -133.045556 0.005385 BFGS: 492 16:34:43 -133.045587 0.005695 BFGS: 493 16:34:43 -133.045610 0.005044 BFGS: 494 16:34:43 -133.045629 0.004252 BFGS: 495 16:34:43 -133.045648 0.004321 BFGS: 496 16:34:43 -133.045665 0.004405 BFGS: 497 16:34:43 -133.045678 0.004493 BFGS: 498 16:34:43 -133.045688 0.004509 BFGS: 499 16:34:44 -133.045698 0.004499 BFGS: 500 16:34:44 -133.045710 0.004406 BFGS: 501 16:34:44 -133.045722 0.004230 BFGS: 502 16:34:44 -133.045733 0.003920 BFGS: 503 16:34:44 -133.045742 0.003494 BFGS: 504 16:34:44 -133.045752 0.002869 BFGS: 505 16:34:44 -133.045762 0.002910 BFGS: 506 16:34:44 -133.045770 0.002991 BFGS: 507 16:34:44 -133.045775 0.002751 BFGS: 508 16:34:44 -133.045778 0.002228 BFGS: 509 16:34:45 -133.045781 0.001598 BFGS: 510 16:34:45 -133.045784 0.001361 BFGS: 511 16:34:45 -133.045787 0.001634 BFGS: 512 16:34:45 -133.045789 0.001775 BFGS: 513 16:34:45 -133.045792 0.001555 BFGS: 514 16:34:45 -133.045794 0.001319 BFGS: 515 16:34:45 -133.045796 0.001211 BFGS: 516 16:34:45 -133.045797 0.000958 BFGS: 517 16:34:45 -133.045798 0.000944 BFGS: 518 16:34:45 -133.045799 0.000800 BFGS: 519 16:34:45 -133.045799 0.000640 BFGS: 520 16:34:46 -133.045800 0.000891 BFGS: 521 16:34:46 -133.045801 0.001056 BFGS: 522 16:34:46 -133.045801 0.000898 BFGS: 523 16:34:46 -133.045802 0.000768 BFGS: 524 16:34:46 -133.045802 0.000814 BFGS: 525 16:34:46 -133.045802 0.000617 BFGS: 526 16:34:46 -133.045803 0.000399 BFGS: 527 16:34:46 -133.045803 0.000394 BFGS: 528 16:34:46 -133.045803 0.000401 BFGS: 529 16:34:46 -133.045803 0.000457 BFGS: 530 16:34:46 -133.045803 0.000464 BFGS: 531 16:34:47 -133.045803 0.000343 BFGS: 532 16:34:47 -133.045803 0.000193 BFGS: 533 16:34:47 -133.045803 0.000128 BFGS: 534 16:34:47 -133.045803 0.000086 BFGS: 535 16:34:47 -133.045803 0.000071 BFGS: 536 16:34:47 -133.045803 0.000055 BFGS: 537 16:34:47 -133.045803 0.000032 BFGS: 538 16:34:47 -133.045803 0.000022 BFGS: 539 16:34:47 -133.045803 0.000013 BFGS: 540 16:34:47 -133.045803 0.000006 BFGS: 541 16:34:48 -133.045803 0.000004 BFGS: 542 16:34:48 -133.045803 0.000002 BFGS: 543 16:34:48 -133.045803 0.000002 BFGS: 544 16:34:48 -133.045803 0.000001 BFGS: 545 16:34:48 -133.045803 0.000001 BFGS: 546 16:34:48 -133.045803 0.000000 BFGS: 547 16:34:48 -133.045803 0.000000 BFGS: 548 16:34:48 -133.045803 0.000000 BFGS: 549 16:34:48 -133.045803 0.000000 BFGS: 550 16:34:48 -133.045803 0.000000 BFGS: 551 16:34:48 -133.045803 0.000000 BFGS: 552 16:34:49 -133.045803 0.000000 BFGS: 553 16:34:49 -133.045803 0.000000 BFGS: 554 16:34:49 -133.045803 0.000000 BFGS: 555 16:34:49 -133.045803 0.000000 BFGS: 556 16:34:49 -133.045803 0.000000 BFGS: 557 16:34:49 -133.045803 0.000000 BFGS: 558 16:34:49 -133.045803 0.000000 BFGS: 559 16:34:50 -133.045803 0.000000 BFGS: 560 16:34:50 -133.045803 0.000000 BFGS: 561 16:34:50 -133.045803 0.000000 BFGS: 562 16:34:50 -133.045803 0.000000 BFGS: 563 16:34:50 -133.045803 0.000000 BFGS: 564 16:34:50 -133.045803 0.000000 BFGS: 565 16:34:50 -133.045803 0.000000 BFGS: 566 16:34:50 -133.045803 0.000000 BFGS: 567 16:34:50 -133.045803 0.000000 BFGS: 568 16:34:50 -133.045803 0.000000 BFGS: 569 16:34:51 -133.045803 0.000000 BFGS: 570 16:34:51 -133.045803 0.000000 BFGS: 571 16:34:51 -133.045803 0.000000 BFGS: 572 16:34:51 -133.045803 0.000000 BFGS: 573 16:34:51 -133.045803 0.000000 BFGS: 574 16:34:51 -133.045803 0.000000 BFGS: 575 16:34:51 -133.045803 0.000000 BFGS: 576 16:34:51 -133.045803 0.000000 BFGS: 577 16:34:51 -133.045803 0.000000 BFGS: 578 16:34:51 -133.045803 0.000000 BFGS: 579 16:34:52 -133.045803 0.000000 BFGS: 580 16:34:52 -133.045803 0.000000 BFGS: 581 16:34:52 -133.045803 0.000000 BFGS: 582 16:34:52 -133.045803 0.000000 BFGS: 583 16:34:52 -133.045803 0.000000 BFGS: 584 16:34:52 -133.045803 0.000000 BFGS: 585 16:34:52 -133.045803 0.000000 BFGS: 586 16:34:52 -133.045803 0.000000 BFGS: 587 16:34:52 -133.045803 0.000000 BFGS: 588 16:34:52 -133.045803 0.000000 BFGS: 589 16:34:52 -133.045803 0.000000 BFGS: 590 16:34:53 -133.045803 0.000000 BFGS: 591 16:34:53 -133.045803 0.000000 BFGS: 592 16:34:53 -133.045803 0.000000 BFGS: 593 16:34:53 -133.045803 0.000000 BFGS: 594 16:34:53 -133.045803 0.000000 BFGS: 595 16:34:53 -133.045803 0.000000 BFGS: 596 16:34:53 -133.045803 0.000000 BFGS: 597 16:34:53 -133.045803 0.000000 BFGS: 598 16:34:53 -133.045803 0.000000 BFGS: 599 16:34:53 -133.045803 0.000000 BFGS: 600 16:34:53 -133.045803 0.000000 BFGS: 601 16:34:53 -133.045803 0.000000 BFGS: 602 16:34:54 -133.045803 0.000000 BFGS: 603 16:34:54 -133.045803 0.000000 Minimization converged after 603 steps. Maximum force component: 9.600931319062034e-09 eV/Angstrom Maximum stress component: 5.7480159908131854e-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([[16.19184857350303, -3.1456886582091573e-17, -0.2508750566970612], [-2.5001470868787645e-17, 15.781739004227452, -2.709934988795271e-17], [-5.243651218754251, -4.3747687205629075e-18, 8.393584778956777]]) forces = [[-1.77121841e-09 -2.24612226e-09 3.66749894e-09] [ 1.77121841e-09 -2.24612226e-09 -3.66749894e-09] [ 1.77121841e-09 2.24612226e-09 -3.66749894e-09] [-1.77121841e-09 2.24612226e-09 3.66749894e-09] [ 4.19671577e-10 5.52539346e-10 -2.07719001e-09] [-4.19671577e-10 5.52539346e-10 2.07719001e-09] [-4.19671577e-10 -5.52539346e-10 2.07719001e-09] [ 4.19671577e-10 -5.52539346e-10 -2.07719001e-09] [ 1.44412874e-10 2.96169822e-10 2.98791426e-09] [-1.44412874e-10 2.96169822e-10 -2.98791426e-09] [-1.44412874e-10 -2.96169822e-10 -2.98791426e-09] [ 1.44412874e-10 -2.96169822e-10 2.98791426e-09] [ 3.33394135e-09 3.47653938e-10 4.38861226e-09] [-3.33394135e-09 3.47653938e-10 -4.38861226e-09] [-3.33394135e-09 -3.47653938e-10 -4.38861226e-09] [ 3.33394135e-09 -3.47653938e-10 4.38861226e-09] [-4.06160662e-09 -9.46105977e-10 -2.34218640e-09] [ 4.06160662e-09 -9.46105977e-10 2.34218640e-09] [ 4.06160662e-09 9.46105977e-10 2.34218640e-09] [-4.06160662e-09 9.46105977e-10 -2.34218640e-09] [ 4.27707160e-09 5.54227830e-10 1.02600090e-09] [-4.27707160e-09 5.54227830e-10 -1.02600090e-09] [-4.27707160e-09 -5.54227830e-10 -1.02600090e-09] [ 4.27707160e-09 -5.54227830e-10 1.02600090e-09] [ 9.60093132e-09 7.09802833e-12 -1.43658848e-09] [-9.60093132e-09 7.09802833e-12 1.43658848e-09] [-9.60093132e-09 -7.09802833e-12 1.43658848e-09] [ 9.60093132e-09 -7.09802833e-12 -1.43658848e-09] [-1.85307222e-09 -4.21400605e-10 -4.22795718e-09] [ 1.85307222e-09 -4.21400605e-10 4.22795718e-09] [ 1.85307222e-09 4.21400605e-10 4.22795718e-09] [-1.85307222e-09 4.21400605e-10 -4.22795718e-09] [ 7.03999666e-09 3.05999795e-10 4.80772356e-09] [-7.03999666e-09 3.05999795e-10 -4.80772356e-09] [-7.03999666e-09 -3.05999795e-10 -4.80772356e-09] [ 7.03999666e-09 -3.05999795e-10 4.80772356e-09] [-9.49873114e-11 9.35646390e-10 3.69020398e-09] [ 9.49873114e-11 9.35646390e-10 -3.69020398e-09] [ 9.49873114e-11 -9.35646390e-10 -3.69020398e-09] [-9.49873114e-11 -9.35646390e-10 3.69020398e-09] [-1.88558046e-10 -1.32295560e-09 -2.72845160e-10] [ 1.88558046e-10 -1.32295560e-09 2.72845160e-10] [ 1.88558046e-10 1.32295560e-09 2.72845160e-10] [-1.88558046e-10 1.32295560e-09 -2.72845160e-10] [ 7.24482923e-09 -7.83323259e-11 2.16022317e-09] [-7.24482923e-09 -7.83323259e-11 -2.16022317e-09] [-7.24482923e-09 7.83323259e-11 -2.16022317e-09] [ 7.24482923e-09 7.83323259e-11 2.16022317e-09] [ 9.99673028e-10 -4.08193884e-09 1.90339285e-09] [-9.99673028e-10 -4.08193884e-09 -1.90339285e-09] [-9.99673028e-10 4.08193884e-09 -1.90339285e-09] [ 9.99673028e-10 4.08193884e-09 1.90339285e-09] [ 2.21019947e-09 -9.02026762e-09 -1.55758556e-09] [-2.21019947e-09 -9.02026762e-09 1.55758556e-09] [-2.21019947e-09 9.02026762e-09 1.55758556e-09] [ 2.21019947e-09 9.02026762e-09 -1.55758556e-09] [-3.31930707e-09 -5.69794872e-09 -4.08045842e-09] [ 3.31930707e-09 -5.69794872e-09 4.08045842e-09] [ 3.31930707e-09 5.69794872e-09 4.08045842e-09] [-3.31930707e-09 5.69794872e-09 -4.08045842e-09] [-5.49346631e-09 1.41879486e-09 1.13266141e-09] [ 5.49346631e-09 1.41879486e-09 -1.13266141e-09] [ 5.49346631e-09 -1.41879486e-09 -1.13266141e-09] [-5.49346631e-09 -1.41879486e-09 1.13266141e-09]] stress = [-1.71953911e-11 4.09064405e-11 5.74801599e-11 2.86631035e-29 3.53675940e-11 -9.12912080e-29] energy per atom = -2.078840678711896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0