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 16:25:03 133.028983 16.1551 BFGS: 1 16:25:03 87.697679 14.0108 BFGS: 2 16:25:03 51.956691 12.0971 BFGS: 3 16:25:03 22.023623 10.4957 BFGS: 4 16:25:04 -2.026369 9.2339 BFGS: 5 16:25:04 -21.557466 8.1139 BFGS: 6 16:25:04 -37.660040 7.0792 BFGS: 7 16:25:04 -51.164476 6.0944 BFGS: 8 16:25:04 -62.661362 5.1437 BFGS: 9 16:25:04 -72.425616 4.3903 BFGS: 10 16:25:04 -80.448360 3.7052 BFGS: 11 16:25:04 -87.127516 3.1202 BFGS: 12 16:25:04 -92.716977 2.8049 BFGS: 13 16:25:04 -97.302284 2.5022 BFGS: 14 16:25:04 -100.383462 2.2157 BFGS: 15 16:25:04 -102.453825 1.9040 BFGS: 16 16:25:04 -103.862682 1.5419 BFGS: 17 16:25:04 -104.842158 1.1622 BFGS: 18 16:25:04 -105.548321 1.0154 BFGS: 19 16:25:05 -106.105952 0.9542 BFGS: 20 16:25:05 -106.593784 0.9899 BFGS: 21 16:25:05 -107.122471 1.0988 BFGS: 22 16:25:05 -107.683643 1.0772 BFGS: 23 16:25:05 -108.185714 1.1400 BFGS: 24 16:25:05 -108.631769 1.1714 BFGS: 25 16:25:05 -109.035854 1.1454 BFGS: 26 16:25:05 -109.420099 1.0518 BFGS: 27 16:25:05 -109.802542 0.9206 BFGS: 28 16:25:05 -110.193118 0.8292 BFGS: 29 16:25:05 -110.593130 0.6787 BFGS: 30 16:25:05 -110.996108 0.7012 BFGS: 31 16:25:05 -111.393698 0.7232 BFGS: 32 16:25:05 -111.778779 0.9760 BFGS: 33 16:25:06 -112.135160 1.1818 BFGS: 34 16:25:06 -112.492776 1.3012 BFGS: 35 16:25:06 -112.859744 1.3518 BFGS: 36 16:25:06 -113.238899 1.3435 BFGS: 37 16:25:06 -113.633869 1.2788 BFGS: 38 16:25:06 -114.044999 1.1597 BFGS: 39 16:25:06 -114.459839 1.1312 BFGS: 40 16:25:07 -114.881167 1.1148 BFGS: 41 16:25:07 -115.308235 1.1063 BFGS: 42 16:25:07 -115.737825 1.1268 BFGS: 43 16:25:07 -116.166095 1.1180 BFGS: 44 16:25:07 -116.590449 1.0836 BFGS: 45 16:25:08 -117.010351 1.0277 BFGS: 46 16:25:08 -117.426993 0.9533 BFGS: 47 16:25:08 -117.842523 0.9901 BFGS: 48 16:25:08 -118.259672 1.0070 BFGS: 49 16:25:08 -118.682053 1.0393 BFGS: 50 16:25:09 -119.109016 1.1706 BFGS: 51 16:25:09 -119.521153 1.2565 BFGS: 52 16:25:09 -119.919964 1.3051 BFGS: 53 16:25:09 -120.331189 1.3263 BFGS: 54 16:25:10 -120.811157 1.3131 BFGS: 55 16:25:10 -121.446449 1.1940 BFGS: 56 16:25:10 -121.975968 0.9686 BFGS: 57 16:25:10 -122.542909 0.9368 BFGS: 58 16:25:10 -123.048234 0.8780 BFGS: 59 16:25:10 -123.444286 0.7047 BFGS: 60 16:25:11 -123.734928 0.8438 BFGS: 61 16:25:11 -123.968723 0.7511 BFGS: 62 16:25:11 -124.108216 0.3724 BFGS: 63 16:25:11 -124.185332 0.3103 BFGS: 64 16:25:12 -124.241633 0.2896 BFGS: 65 16:25:12 -124.294700 0.2836 BFGS: 66 16:25:13 -124.341494 0.2594 BFGS: 67 16:25:13 -124.396239 0.2363 BFGS: 68 16:25:13 -124.448909 0.2419 BFGS: 69 16:25:13 -124.493744 0.2549 BFGS: 70 16:25:13 -124.533923 0.2497 BFGS: 71 16:25:14 -124.571749 0.2281 BFGS: 72 16:25:14 -124.603158 0.2318 BFGS: 73 16:25:14 -124.626324 0.1679 BFGS: 74 16:25:14 -124.643614 0.1943 BFGS: 75 16:25:14 -124.659886 0.2187 BFGS: 76 16:25:15 -124.676405 0.2367 BFGS: 77 16:25:15 -124.690180 0.2424 BFGS: 78 16:25:15 -124.701938 0.2400 BFGS: 79 16:25:15 -124.715522 0.2364 BFGS: 80 16:25:15 -124.730852 0.2371 BFGS: 81 16:25:15 -124.745105 0.2429 BFGS: 82 16:25:15 -124.758310 0.2513 BFGS: 83 16:25:16 -124.770669 0.2599 BFGS: 84 16:25:16 -124.782800 0.2670 BFGS: 85 16:25:16 -124.795293 0.2720 BFGS: 86 16:25:16 -124.808504 0.2748 BFGS: 87 16:25:16 -124.822572 0.2752 BFGS: 88 16:25:16 -124.837476 0.2734 BFGS: 89 16:25:16 -124.853086 0.2695 BFGS: 90 16:25:16 -124.869203 0.2635 BFGS: 91 16:25:16 -124.885591 0.2555 BFGS: 92 16:25:16 -124.902010 0.2458 BFGS: 93 16:25:16 -124.918235 0.2344 BFGS: 94 16:25:16 -124.934077 0.2215 BFGS: 95 16:25:16 -124.949392 0.2074 BFGS: 96 16:25:16 -124.964098 0.1922 BFGS: 97 16:25:17 -124.978174 0.1763 BFGS: 98 16:25:17 -124.991672 0.1743 BFGS: 99 16:25:17 -125.004713 0.1767 BFGS: 100 16:25:17 -125.017473 0.1755 BFGS: 101 16:25:17 -125.030169 0.1694 BFGS: 102 16:25:17 -125.043026 0.1579 BFGS: 103 16:25:17 -125.056238 0.1405 BFGS: 104 16:25:17 -125.069932 0.1296 BFGS: 105 16:25:17 -125.084143 0.1455 BFGS: 106 16:25:17 -125.098802 0.1595 BFGS: 107 16:25:17 -125.113744 0.1683 BFGS: 108 16:25:17 -125.128736 0.1713 BFGS: 109 16:25:17 -125.143520 0.1688 BFGS: 110 16:25:17 -125.157858 0.1615 BFGS: 111 16:25:17 -125.171573 0.1508 BFGS: 112 16:25:17 -125.184571 0.1429 BFGS: 113 16:25:18 -125.196827 0.1485 BFGS: 114 16:25:18 -125.208383 0.1560 BFGS: 115 16:25:18 -125.219297 0.1591 BFGS: 116 16:25:18 -125.229665 0.1587 BFGS: 117 16:25:18 -125.239553 0.1560 BFGS: 118 16:25:18 -125.249063 0.1517 BFGS: 119 16:25:18 -125.258242 0.1468 BFGS: 120 16:25:18 -125.267188 0.1452 BFGS: 121 16:25:18 -125.275929 0.1477 BFGS: 122 16:25:18 -125.284562 0.1505 BFGS: 123 16:25:18 -125.293146 0.1540 BFGS: 124 16:25:18 -125.302421 0.1679 BFGS: 125 16:25:18 -125.312586 0.1828 BFGS: 126 16:25:18 -125.324238 0.1992 BFGS: 127 16:25:18 -125.337397 0.2170 BFGS: 128 16:25:18 -125.352637 0.2368 BFGS: 129 16:25:19 -125.370015 0.2585 BFGS: 130 16:25:19 -125.390249 0.2824 BFGS: 131 16:25:19 -125.413600 0.3084 BFGS: 132 16:25:19 -125.440953 0.3365 BFGS: 133 16:25:19 -125.472872 0.3664 BFGS: 134 16:25:19 -125.510320 0.3977 BFGS: 135 16:25:19 -125.554027 0.4293 BFGS: 136 16:25:19 -125.604733 0.4601 BFGS: 137 16:25:19 -125.662795 0.4884 BFGS: 138 16:25:19 -125.728127 0.5124 BFGS: 139 16:25:19 -125.799989 0.5302 BFGS: 140 16:25:19 -125.876984 0.5404 BFGS: 141 16:25:19 -125.957144 0.5423 BFGS: 142 16:25:19 -126.038180 0.5363 BFGS: 143 16:25:19 -126.117453 0.5245 BFGS: 144 16:25:19 -126.194396 0.5070 BFGS: 145 16:25:19 -126.268225 0.4855 BFGS: 146 16:25:19 -126.339099 0.4607 BFGS: 147 16:25:20 -126.406115 0.4343 BFGS: 148 16:25:20 -126.470420 0.4248 BFGS: 149 16:25:20 -126.530110 0.4232 BFGS: 150 16:25:20 -126.588320 0.4234 BFGS: 151 16:25:20 -126.640862 0.4187 BFGS: 152 16:25:20 -126.692916 0.4173 BFGS: 153 16:25:20 -126.740042 0.4118 BFGS: 154 16:25:20 -126.785717 0.4078 BFGS: 155 16:25:20 -126.828245 0.4020 BFGS: 156 16:25:20 -126.868931 0.3963 BFGS: 157 16:25:20 -126.907415 0.3898 BFGS: 158 16:25:20 -126.944230 0.3831 BFGS: 159 16:25:20 -126.979403 0.3760 BFGS: 160 16:25:20 -127.013229 0.3686 BFGS: 161 16:25:20 -127.045831 0.3608 BFGS: 162 16:25:20 -127.077413 0.3529 BFGS: 163 16:25:20 -127.108109 0.3448 BFGS: 164 16:25:20 -127.138070 0.3365 BFGS: 165 16:25:20 -127.167411 0.3281 BFGS: 166 16:25:21 -127.196245 0.3196 BFGS: 167 16:25:21 -127.224660 0.3110 BFGS: 168 16:25:21 -127.252730 0.3023 BFGS: 169 16:25:21 -127.280513 0.2936 BFGS: 170 16:25:21 -127.308050 0.2849 BFGS: 171 16:25:21 -127.335364 0.2762 BFGS: 172 16:25:21 -127.362466 0.2676 BFGS: 173 16:25:21 -127.389346 0.2590 BFGS: 174 16:25:21 -127.415980 0.2506 BFGS: 175 16:25:21 -127.442329 0.2423 BFGS: 176 16:25:21 -127.468336 0.2342 BFGS: 177 16:25:21 -127.493928 0.2290 BFGS: 178 16:25:21 -127.519017 0.2235 BFGS: 179 16:25:21 -127.543497 0.2164 BFGS: 180 16:25:21 -127.567248 0.2076 BFGS: 181 16:25:21 -127.590133 0.2071 BFGS: 182 16:25:21 -127.612001 0.2096 BFGS: 183 16:25:21 -127.632694 0.2107 BFGS: 184 16:25:21 -127.652066 0.2098 BFGS: 185 16:25:22 -127.670015 0.2064 BFGS: 186 16:25:22 -127.686551 0.2027 BFGS: 187 16:25:22 -127.701452 0.2136 BFGS: 188 16:25:22 -127.715209 0.2277 BFGS: 189 16:25:22 -127.728318 0.2436 BFGS: 190 16:25:22 -127.741050 0.2601 BFGS: 191 16:25:22 -127.753522 0.2759 BFGS: 192 16:25:22 -127.765792 0.2906 BFGS: 193 16:25:22 -127.777940 0.3037 BFGS: 194 16:25:22 -127.790129 0.3150 BFGS: 195 16:25:22 -127.802659 0.3245 BFGS: 196 16:25:22 -127.815975 0.3325 BFGS: 197 16:25:22 -127.830621 0.3389 BFGS: 198 16:25:22 -127.847105 0.3440 BFGS: 199 16:25:22 -127.865721 0.3478 BFGS: 200 16:25:22 -127.886377 0.3504 BFGS: 201 16:25:22 -127.908571 0.3514 BFGS: 202 16:25:22 -127.931593 0.3509 BFGS: 203 16:25:22 -127.954875 0.3488 BFGS: 204 16:25:23 -127.978202 0.3453 BFGS: 205 16:25:23 -128.001684 0.3403 BFGS: 206 16:25:23 -128.025625 0.3340 BFGS: 207 16:25:23 -128.050408 0.3343 BFGS: 208 16:25:23 -128.076425 0.3441 BFGS: 209 16:25:23 -128.104021 0.3497 BFGS: 210 16:25:23 -128.133442 0.3502 BFGS: 211 16:25:23 -128.164797 0.3451 BFGS: 212 16:25:23 -128.198051 0.3341 BFGS: 213 16:25:23 -128.233044 0.3172 BFGS: 214 16:25:23 -128.269533 0.3257 BFGS: 215 16:25:23 -128.307236 0.3315 BFGS: 216 16:25:23 -128.345872 0.3442 BFGS: 217 16:25:23 -128.385196 0.3519 BFGS: 218 16:25:23 -128.425002 0.3533 BFGS: 219 16:25:23 -128.465127 0.3470 BFGS: 220 16:25:23 -128.505424 0.3319 BFGS: 221 16:25:24 -128.545725 0.3067 BFGS: 222 16:25:24 -128.585782 0.2704 BFGS: 223 16:25:24 -128.625212 0.2314 BFGS: 224 16:25:24 -128.663464 0.2344 BFGS: 225 16:25:24 -128.693921 0.2300 BFGS: 226 16:25:24 -128.719838 0.2291 BFGS: 227 16:25:24 -128.743122 0.2195 BFGS: 228 16:25:24 -128.764564 0.2037 BFGS: 229 16:25:24 -128.784192 0.1857 BFGS: 230 16:25:24 -128.802493 0.1793 BFGS: 231 16:25:24 -128.818975 0.1689 BFGS: 232 16:25:24 -128.835044 0.1583 BFGS: 233 16:25:24 -128.848805 0.1431 BFGS: 234 16:25:24 -128.863846 0.1328 BFGS: 235 16:25:24 -128.875909 0.1300 BFGS: 236 16:25:24 -128.889501 0.1376 BFGS: 237 16:25:25 -128.902143 0.1398 BFGS: 238 16:25:25 -128.915548 0.1425 BFGS: 239 16:25:25 -128.929034 0.1443 BFGS: 240 16:25:25 -128.942967 0.1459 BFGS: 241 16:25:25 -128.956821 0.1506 BFGS: 242 16:25:25 -128.969830 0.1536 BFGS: 243 16:25:25 -128.982047 0.1549 BFGS: 244 16:25:25 -128.993469 0.1543 BFGS: 245 16:25:25 -129.004112 0.1516 BFGS: 246 16:25:25 -129.013998 0.1465 BFGS: 247 16:25:25 -129.023324 0.1383 BFGS: 248 16:25:25 -129.032672 0.1250 BFGS: 249 16:25:26 -129.040825 0.1124 BFGS: 250 16:25:26 -129.051471 0.0967 BFGS: 251 16:25:26 -129.059706 0.1008 BFGS: 252 16:25:26 -129.065741 0.0827 BFGS: 253 16:25:26 -129.070292 0.0748 BFGS: 254 16:25:26 -129.073906 0.0711 BFGS: 255 16:25:26 -129.076490 0.0706 BFGS: 256 16:25:26 -129.078265 0.0656 BFGS: 257 16:25:26 -129.079729 0.0696 BFGS: 258 16:25:26 -129.080966 0.0769 BFGS: 259 16:25:26 -129.082086 0.0810 BFGS: 260 16:25:26 -129.083245 0.0828 BFGS: 261 16:25:27 -129.084772 0.0798 BFGS: 262 16:25:27 -129.086683 0.0709 BFGS: 263 16:25:27 -129.088654 0.0571 BFGS: 264 16:25:27 -129.090459 0.0535 BFGS: 265 16:25:27 -129.092273 0.0570 BFGS: 266 16:25:27 -129.094299 0.0538 BFGS: 267 16:25:27 -129.096409 0.0488 BFGS: 268 16:25:27 -129.098372 0.0454 BFGS: 269 16:25:27 -129.100202 0.0400 BFGS: 270 16:25:27 -129.101953 0.0399 BFGS: 271 16:25:27 -129.103433 0.0437 BFGS: 272 16:25:27 -129.104568 0.0455 BFGS: 273 16:25:27 -129.105679 0.0477 BFGS: 274 16:25:27 -129.107219 0.0522 BFGS: 275 16:25:28 -129.109449 0.0630 BFGS: 276 16:25:28 -129.111628 0.0615 BFGS: 277 16:25:28 -129.113644 0.0633 BFGS: 278 16:25:28 -129.115515 0.0639 BFGS: 279 16:25:28 -129.117266 0.0617 BFGS: 280 16:25:28 -129.118967 0.0692 BFGS: 281 16:25:28 -129.120684 0.0814 BFGS: 282 16:25:28 -129.122435 0.0946 BFGS: 283 16:25:29 -129.124483 0.1081 BFGS: 284 16:25:29 -129.127038 0.1218 BFGS: 285 16:25:29 -129.130266 0.1355 BFGS: 286 16:25:29 -129.134325 0.1489 BFGS: 287 16:25:29 -129.139366 0.1619 BFGS: 288 16:25:29 -129.145510 0.1743 BFGS: 289 16:25:29 -129.152826 0.1856 BFGS: 290 16:25:29 -129.161313 0.1957 BFGS: 291 16:25:30 -129.170910 0.2042 BFGS: 292 16:25:30 -129.181501 0.2142 BFGS: 293 16:25:30 -129.192942 0.2274 BFGS: 294 16:25:30 -129.205081 0.2398 BFGS: 295 16:25:30 -129.217797 0.2514 BFGS: 296 16:25:30 -129.231031 0.2621 BFGS: 297 16:25:30 -129.244825 0.2718 BFGS: 298 16:25:30 -129.259357 0.2804 BFGS: 299 16:25:30 -129.274969 0.2879 BFGS: 300 16:25:30 -129.292199 0.2945 BFGS: 301 16:25:30 -129.311818 0.3000 BFGS: 302 16:25:30 -129.334854 0.3046 BFGS: 303 16:25:30 -129.362593 0.3082 BFGS: 304 16:25:30 -129.396526 0.3108 BFGS: 305 16:25:30 -129.438189 0.3122 BFGS: 306 16:25:30 -129.488870 0.3123 BFGS: 307 16:25:30 -129.549197 0.3108 BFGS: 308 16:25:30 -129.618686 0.3075 BFGS: 309 16:25:30 -129.695365 0.3102 BFGS: 310 16:25:31 -129.775620 0.3295 BFGS: 311 16:25:31 -129.854197 0.3427 BFGS: 312 16:25:31 -129.927161 0.3500 BFGS: 313 16:25:31 -129.994287 0.3522 BFGS: 314 16:25:31 -130.055107 0.3502 BFGS: 315 16:25:31 -130.109835 0.3446 BFGS: 316 16:25:31 -130.158645 0.3362 BFGS: 317 16:25:31 -130.202048 0.3254 BFGS: 318 16:25:31 -130.240418 0.3126 BFGS: 319 16:25:31 -130.274342 0.2980 BFGS: 320 16:25:31 -130.304221 0.2821 BFGS: 321 16:25:31 -130.330640 0.2649 BFGS: 322 16:25:31 -130.353956 0.2468 BFGS: 323 16:25:31 -130.374734 0.2277 BFGS: 324 16:25:31 -130.393243 0.2081 BFGS: 325 16:25:31 -130.410059 0.1879 BFGS: 326 16:25:31 -130.425318 0.1806 BFGS: 327 16:25:32 -130.439703 0.1843 BFGS: 328 16:25:32 -130.453096 0.1874 BFGS: 329 16:25:32 -130.466573 0.1922 BFGS: 330 16:25:32 -130.479326 0.1949 BFGS: 331 16:25:32 -130.493672 0.2015 BFGS: 332 16:25:32 -130.506886 0.2017 BFGS: 333 16:25:32 -130.523995 0.2082 BFGS: 334 16:25:32 -130.537915 0.1995 BFGS: 335 16:25:32 -130.554283 0.1887 BFGS: 336 16:25:32 -130.569180 0.1757 BFGS: 337 16:25:32 -130.584590 0.1618 BFGS: 338 16:25:33 -130.601715 0.1463 BFGS: 339 16:25:33 -130.615019 0.1354 BFGS: 340 16:25:33 -130.626952 0.1273 BFGS: 341 16:25:33 -130.638216 0.1212 BFGS: 342 16:25:33 -130.649048 0.1165 BFGS: 343 16:25:33 -130.659426 0.1128 BFGS: 344 16:25:33 -130.669344 0.1100 BFGS: 345 16:25:33 -130.678764 0.1080 BFGS: 346 16:25:33 -130.687715 0.1066 BFGS: 347 16:25:33 -130.696232 0.1056 BFGS: 348 16:25:34 -130.704399 0.1051 BFGS: 349 16:25:34 -130.712295 0.1081 BFGS: 350 16:25:34 -130.720021 0.1129 BFGS: 351 16:25:34 -130.727659 0.1176 BFGS: 352 16:25:34 -130.735292 0.1220 BFGS: 353 16:25:34 -130.742984 0.1262 BFGS: 354 16:25:34 -130.750791 0.1301 BFGS: 355 16:25:34 -130.758757 0.1338 BFGS: 356 16:25:34 -130.766922 0.1371 BFGS: 357 16:25:34 -130.775321 0.1400 BFGS: 358 16:25:34 -130.783990 0.1424 BFGS: 359 16:25:35 -130.792968 0.1443 BFGS: 360 16:25:35 -130.802295 0.1503 BFGS: 361 16:25:35 -130.812021 0.1571 BFGS: 362 16:25:35 -130.822198 0.1636 BFGS: 363 16:25:35 -130.832882 0.1696 BFGS: 364 16:25:35 -130.844131 0.1749 BFGS: 365 16:25:35 -130.855998 0.1795 BFGS: 366 16:25:35 -130.868532 0.1831 BFGS: 367 16:25:35 -130.881765 0.1854 BFGS: 368 16:25:35 -130.895719 0.1861 BFGS: 369 16:25:35 -130.910400 0.1851 BFGS: 370 16:25:36 -130.925824 0.1822 BFGS: 371 16:25:36 -130.942054 0.1777 BFGS: 372 16:25:36 -130.959289 0.1738 BFGS: 373 16:25:36 -130.977745 0.1764 BFGS: 374 16:25:36 -130.996459 0.1992 BFGS: 375 16:25:36 -131.014658 0.2308 BFGS: 376 16:25:36 -131.034842 0.2629 BFGS: 377 16:25:36 -131.099704 0.2384 BFGS: 378 16:25:36 -131.148089 0.2369 BFGS: 379 16:25:36 -131.197238 0.2453 BFGS: 380 16:25:36 -131.246260 0.2735 BFGS: 381 16:25:36 -131.282315 0.3034 BFGS: 382 16:25:36 -131.314264 0.3258 BFGS: 383 16:25:37 -131.344973 0.3412 BFGS: 384 16:25:37 -131.375392 0.3508 BFGS: 385 16:25:37 -131.405850 0.3560 BFGS: 386 16:25:37 -131.436467 0.3576 BFGS: 387 16:25:37 -131.467230 0.3564 BFGS: 388 16:25:37 -131.498076 0.3529 BFGS: 389 16:25:37 -131.528879 0.3474 BFGS: 390 16:25:37 -131.559482 0.3404 BFGS: 391 16:25:37 -131.589696 0.3323 BFGS: 392 16:25:37 -131.619328 0.3236 BFGS: 393 16:25:37 -131.648217 0.3147 BFGS: 394 16:25:38 -131.676245 0.3059 BFGS: 395 16:25:38 -131.703387 0.2974 BFGS: 396 16:25:38 -131.729671 0.2894 BFGS: 397 16:25:38 -131.755204 0.2820 BFGS: 398 16:25:38 -131.780098 0.2750 BFGS: 399 16:25:38 -131.804498 0.2684 BFGS: 400 16:25:38 -131.828523 0.2622 BFGS: 401 16:25:38 -131.852319 0.2560 BFGS: 402 16:25:38 -131.876003 0.2499 BFGS: 403 16:25:38 -131.899738 0.2436 BFGS: 404 16:25:39 -131.923651 0.2392 BFGS: 405 16:25:39 -131.947956 0.2440 BFGS: 406 16:25:39 -131.972811 0.2472 BFGS: 407 16:25:39 -131.998547 0.2483 BFGS: 408 16:25:39 -132.025364 0.2480 BFGS: 409 16:25:39 -132.053861 0.2627 BFGS: 410 16:25:39 -132.084167 0.2783 BFGS: 411 16:25:39 -132.117526 0.2962 BFGS: 412 16:25:39 -132.152987 0.3143 BFGS: 413 16:25:39 -132.190055 0.3343 BFGS: 414 16:25:39 -132.225806 0.3502 BFGS: 415 16:25:39 -132.264513 0.3698 BFGS: 416 16:25:39 -132.299017 0.3809 BFGS: 417 16:25:39 -132.337848 0.3957 BFGS: 418 16:25:39 -132.373077 0.4026 BFGS: 419 16:25:39 -132.410152 0.4084 BFGS: 420 16:25:39 -132.442418 0.4083 BFGS: 421 16:25:40 -132.473356 0.4054 BFGS: 422 16:25:40 -132.501720 0.3989 BFGS: 423 16:25:40 -132.528656 0.3905 BFGS: 424 16:25:40 -132.554078 0.3800 BFGS: 425 16:25:40 -132.578454 0.3684 BFGS: 426 16:25:40 -132.601856 0.3556 BFGS: 427 16:25:40 -132.624480 0.3422 BFGS: 428 16:25:40 -132.646375 0.3282 BFGS: 429 16:25:40 -132.667615 0.3138 BFGS: 430 16:25:40 -132.688220 0.2990 BFGS: 431 16:25:40 -132.708209 0.2841 BFGS: 432 16:25:40 -132.727590 0.2689 BFGS: 433 16:25:40 -132.746356 0.2536 BFGS: 434 16:25:40 -132.764519 0.2382 BFGS: 435 16:25:40 -132.782058 0.2228 BFGS: 436 16:25:40 -132.798997 0.2074 BFGS: 437 16:25:40 -132.815313 0.1921 BFGS: 438 16:25:41 -132.831046 0.1767 BFGS: 439 16:25:41 -132.846183 0.1617 BFGS: 440 16:25:41 -132.860791 0.1468 BFGS: 441 16:25:41 -132.874889 0.1323 BFGS: 442 16:25:41 -132.888608 0.1211 BFGS: 443 16:25:41 -132.902082 0.1129 BFGS: 444 16:25:41 -132.915645 0.1273 BFGS: 445 16:25:41 -132.929932 0.1419 BFGS: 446 16:25:41 -132.946039 0.1559 BFGS: 447 16:25:41 -132.960839 0.1282 BFGS: 448 16:25:41 -132.974082 0.1196 BFGS: 449 16:25:41 -132.984096 0.1049 BFGS: 450 16:25:41 -132.991999 0.0857 BFGS: 451 16:25:41 -132.997305 0.0632 BFGS: 452 16:25:42 -133.000003 0.0650 BFGS: 453 16:25:42 -133.006025 0.0667 BFGS: 454 16:25:42 -133.010669 0.0709 BFGS: 455 16:25:42 -133.014644 0.0690 BFGS: 456 16:25:42 -133.018385 0.0679 BFGS: 457 16:25:42 -133.021883 0.0621 BFGS: 458 16:25:42 -133.025364 0.0606 BFGS: 459 16:25:42 -133.028874 0.0645 BFGS: 460 16:25:42 -133.031468 0.0614 BFGS: 461 16:25:42 -133.034325 0.0552 BFGS: 462 16:25:42 -133.035733 0.0480 BFGS: 463 16:25:42 -133.036797 0.0446 BFGS: 464 16:25:42 -133.037707 0.0412 BFGS: 465 16:25:42 -133.038463 0.0404 BFGS: 466 16:25:43 -133.038961 0.0393 BFGS: 467 16:25:43 -133.039385 0.0377 BFGS: 468 16:25:43 -133.039852 0.0339 BFGS: 469 16:25:43 -133.040367 0.0281 BFGS: 470 16:25:43 -133.040916 0.0304 BFGS: 471 16:25:43 -133.041524 0.0300 BFGS: 472 16:25:43 -133.042190 0.0319 BFGS: 473 16:25:43 -133.042808 0.0319 BFGS: 474 16:25:43 -133.043265 0.0249 BFGS: 475 16:25:43 -133.043605 0.0217 BFGS: 476 16:25:43 -133.043941 0.0194 BFGS: 477 16:25:43 -133.044302 0.0212 BFGS: 478 16:25:43 -133.044604 0.0177 BFGS: 479 16:25:44 -133.044791 0.0159 BFGS: 480 16:25:44 -133.044901 0.0152 BFGS: 481 16:25:44 -133.044996 0.0135 BFGS: 482 16:25:44 -133.045100 0.0108 BFGS: 483 16:25:44 -133.045194 0.0103 BFGS: 484 16:25:44 -133.045267 0.0101 BFGS: 485 16:25:44 -133.045325 0.0099 BFGS: 486 16:25:44 -133.045376 0.0093 BFGS: 487 16:25:44 -133.045419 0.0082 BFGS: 488 16:25:44 -133.045454 0.0069 BFGS: 489 16:25:45 -133.045485 0.0062 BFGS: 490 16:25:45 -133.045519 0.0060 BFGS: 491 16:25:45 -133.045556 0.0054 BFGS: 492 16:25:45 -133.045587 0.0057 BFGS: 493 16:25:45 -133.045610 0.0050 BFGS: 494 16:25:45 -133.045629 0.0043 BFGS: 495 16:25:45 -133.045648 0.0043 BFGS: 496 16:25:45 -133.045665 0.0044 BFGS: 497 16:25:45 -133.045678 0.0045 BFGS: 498 16:25:45 -133.045688 0.0045 BFGS: 499 16:25:45 -133.045698 0.0045 BFGS: 500 16:25:46 -133.045710 0.0044 BFGS: 501 16:25:46 -133.045722 0.0042 BFGS: 502 16:25:46 -133.045733 0.0039 BFGS: 503 16:25:46 -133.045742 0.0035 BFGS: 504 16:25:46 -133.045752 0.0029 BFGS: 505 16:25:46 -133.045762 0.0029 BFGS: 506 16:25:46 -133.045770 0.0030 BFGS: 507 16:25:46 -133.045775 0.0028 BFGS: 508 16:25:46 -133.045778 0.0022 BFGS: 509 16:25:46 -133.045781 0.0016 BFGS: 510 16:25:46 -133.045784 0.0014 BFGS: 511 16:25:46 -133.045787 0.0016 BFGS: 512 16:25:47 -133.045789 0.0018 BFGS: 513 16:25:47 -133.045792 0.0016 BFGS: 514 16:25:47 -133.045794 0.0013 BFGS: 515 16:25:47 -133.045796 0.0012 BFGS: 516 16:25:47 -133.045797 0.0010 BFGS: 517 16:25:47 -133.045798 0.0009 BFGS: 518 16:25:47 -133.045799 0.0008 BFGS: 519 16:25:47 -133.045799 0.0006 BFGS: 520 16:25:47 -133.045800 0.0009 BFGS: 521 16:25:47 -133.045801 0.0011 BFGS: 522 16:25:47 -133.045801 0.0009 BFGS: 523 16:25:47 -133.045802 0.0008 BFGS: 524 16:25:48 -133.045802 0.0008 BFGS: 525 16:25:48 -133.045802 0.0006 BFGS: 526 16:25:48 -133.045803 0.0004 BFGS: 527 16:25:48 -133.045803 0.0004 BFGS: 528 16:25:48 -133.045803 0.0004 BFGS: 529 16:25:48 -133.045803 0.0005 BFGS: 530 16:25:48 -133.045803 0.0005 BFGS: 531 16:25:48 -133.045803 0.0003 BFGS: 532 16:25:48 -133.045803 0.0002 BFGS: 533 16:25:48 -133.045803 0.0001 BFGS: 534 16:25:48 -133.045803 0.0001 BFGS: 535 16:25:48 -133.045803 0.0001 BFGS: 536 16:25:49 -133.045803 0.0001 BFGS: 537 16:25:49 -133.045803 0.0000 BFGS: 538 16:25:49 -133.045803 0.0000 BFGS: 539 16:25:49 -133.045803 0.0000 BFGS: 540 16:25:49 -133.045803 0.0000 BFGS: 541 16:25:49 -133.045803 0.0000 BFGS: 542 16:25:49 -133.045803 0.0000 BFGS: 543 16:25:49 -133.045803 0.0000 BFGS: 544 16:25:49 -133.045803 0.0000 BFGS: 545 16:25:50 -133.045803 0.0000 BFGS: 546 16:25:50 -133.045803 0.0000 BFGS: 547 16:25:50 -133.045803 0.0000 BFGS: 548 16:25:50 -133.045803 0.0000 BFGS: 549 16:25:50 -133.045803 0.0000 BFGS: 550 16:25:50 -133.045803 0.0000 BFGS: 551 16:25:50 -133.045803 0.0000 BFGS: 552 16:25:50 -133.045803 0.0000 BFGS: 553 16:25:50 -133.045803 0.0000 BFGS: 554 16:25:50 -133.045803 0.0000 BFGS: 555 16:25:50 -133.045803 0.0000 BFGS: 556 16:25:50 -133.045803 0.0000 BFGS: 557 16:25:51 -133.045803 0.0000 BFGS: 558 16:25:51 -133.045803 0.0000 BFGS: 559 16:25:51 -133.045803 0.0000 BFGS: 560 16:25:51 -133.045803 0.0000 BFGS: 561 16:25:51 -133.045803 0.0000 BFGS: 562 16:25:51 -133.045803 0.0000 BFGS: 563 16:25:51 -133.045803 0.0000 BFGS: 564 16:25:51 -133.045803 0.0000 BFGS: 565 16:25:51 -133.045803 0.0000 BFGS: 566 16:25:51 -133.045803 0.0000 BFGS: 567 16:25:51 -133.045803 0.0000 BFGS: 568 16:25:51 -133.045803 0.0000 BFGS: 569 16:25:52 -133.045803 0.0000 BFGS: 570 16:25:52 -133.045803 0.0000 BFGS: 571 16:25:52 -133.045803 0.0000 BFGS: 572 16:25:52 -133.045803 0.0000 BFGS: 573 16:25:52 -133.045803 0.0000 BFGS: 574 16:25:52 -133.045803 0.0000 BFGS: 575 16:25:52 -133.045803 0.0000 BFGS: 576 16:25:52 -133.045803 0.0000 BFGS: 577 16:25:52 -133.045803 0.0000 BFGS: 578 16:25:52 -133.045803 0.0000 BFGS: 579 16:25:52 -133.045803 0.0000 BFGS: 580 16:25:52 -133.045803 0.0000 BFGS: 581 16:25:52 -133.045803 0.0000 BFGS: 582 16:25:52 -133.045803 0.0000 BFGS: 583 16:25:53 -133.045803 0.0000 BFGS: 584 16:25:53 -133.045803 0.0000 BFGS: 585 16:25:53 -133.045803 0.0000 BFGS: 586 16:25:53 -133.045803 0.0000 BFGS: 587 16:25:53 -133.045803 0.0000 BFGS: 588 16:25:53 -133.045803 0.0000 BFGS: 589 16:25:53 -133.045803 0.0000 BFGS: 590 16:25:53 -133.045803 0.0000 BFGS: 591 16:25:53 -133.045803 0.0000 BFGS: 592 16:25:53 -133.045803 0.0000 BFGS: 593 16:25:53 -133.045803 0.0000 BFGS: 594 16:25:53 -133.045803 0.0000 BFGS: 595 16:25:54 -133.045803 0.0000 BFGS: 596 16:25:54 -133.045803 0.0000 BFGS: 597 16:25:54 -133.045803 0.0000 BFGS: 598 16:25:54 -133.045803 0.0000 BFGS: 599 16:25:54 -133.045803 0.0000 BFGS: 600 16:25:54 -133.045803 0.0000 BFGS: 601 16:25:54 -133.045803 0.0000 BFGS: 602 16:25:54 -133.045803 0.0000 BFGS: 603 16:25:54 -133.045803 0.0000 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