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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 15:33:38 -323.515444 2.755107 BFGS: 1 15:33:38 -326.827774 4.223317 BFGS: 2 15:33:38 -327.597986 4.489994 BFGS: 3 15:33:39 -328.304941 4.653486 BFGS: 4 15:33:39 -329.006503 4.779721 BFGS: 5 15:33:39 -329.711227 4.891519 BFGS: 6 15:33:39 -330.419271 4.997873 BFGS: 7 15:33:39 -331.124253 5.106154 BFGS: 8 15:33:39 -331.836997 5.208120 BFGS: 9 15:33:39 -332.568848 5.301721 BFGS: 10 15:33:39 -333.329725 5.386726 BFGS: 11 15:33:39 -334.127350 5.463306 BFGS: 12 15:33:39 -334.967191 5.533596 BFGS: 13 15:33:39 -335.854139 5.598259 BFGS: 14 15:33:39 -336.791833 5.660521 BFGS: 15 15:33:39 -337.785126 5.719427 BFGS: 16 15:33:39 -338.838266 5.778569 BFGS: 17 15:33:39 -339.957778 5.837663 BFGS: 18 15:33:39 -341.150796 5.899366 BFGS: 19 15:33:39 -342.426348 5.962944 BFGS: 20 15:33:39 -343.795189 6.029682 BFGS: 21 15:33:39 -345.269841 6.101144 BFGS: 22 15:33:39 -346.864322 6.178935 BFGS: 23 15:33:39 -348.594499 6.261132 BFGS: 24 15:33:39 -350.476035 6.351513 BFGS: 25 15:33:39 -352.521697 6.444900 BFGS: 26 15:33:39 -354.739712 6.538371 BFGS: 27 15:33:39 -357.124183 6.628009 BFGS: 28 15:33:40 -359.641986 6.702569 BFGS: 29 15:33:40 -362.225266 6.750678 BFGS: 30 15:33:40 -364.773966 6.783056 BFGS: 31 15:33:40 -367.241229 6.712707 BFGS: 32 15:33:40 -369.871500 6.782282 BFGS: 33 15:33:40 -372.660708 6.859756 BFGS: 34 15:33:40 -375.628306 6.947852 BFGS: 35 15:33:40 -378.774560 7.041218 BFGS: 36 15:33:40 -382.090560 7.137053 BFGS: 37 15:33:40 -385.547597 7.229491 BFGS: 38 15:33:40 -389.085579 7.313962 BFGS: 39 15:33:41 -392.579576 7.414043 BFGS: 40 15:33:41 -395.758399 7.384885 BFGS: 41 15:33:41 -398.845978 7.432244 BFGS: 42 15:33:41 -402.038541 7.493410 BFGS: 43 15:33:41 -405.358712 7.541449 BFGS: 44 15:33:42 -408.865165 7.585028 BFGS: 45 15:33:42 -412.538579 7.615219 BFGS: 46 15:33:42 -416.435566 7.643452 BFGS: 47 15:33:42 -420.493944 7.661785 BFGS: 48 15:33:42 -424.704540 7.675941 BFGS: 49 15:33:43 -428.663064 7.649039 BFGS: 50 15:33:43 -432.506863 7.613473 BFGS: 51 15:33:43 -436.110117 7.547186 BFGS: 52 15:33:43 -439.379442 7.470769 BFGS: 53 15:33:43 -442.281079 7.372535 BFGS: 54 15:33:43 -444.946729 7.287599 BFGS: 55 15:33:43 -447.360223 7.182056 BFGS: 56 15:33:43 -449.713116 7.117556 BFGS: 57 15:33:43 -451.867588 7.014661 BFGS: 58 15:33:44 -454.006379 6.952395 BFGS: 59 15:33:44 -456.016568 6.874071 BFGS: 60 15:33:44 -457.982541 6.811925 BFGS: 61 15:33:44 -459.853361 6.744050 BFGS: 62 15:33:44 -461.684635 6.681339 BFGS: 63 15:33:44 -463.436749 6.617958 BFGS: 64 15:33:44 -465.138231 6.550959 BFGS: 65 15:33:44 -466.777573 6.482441 BFGS: 66 15:33:44 -468.366857 6.412042 BFGS: 67 15:33:45 -469.909111 6.339955 BFGS: 68 15:33:45 -471.412129 6.267741 BFGS: 69 15:33:45 -472.883309 6.195659 BFGS: 70 15:33:45 -474.329025 6.123987 BFGS: 71 15:33:45 -475.756127 6.052333 BFGS: 72 15:33:45 -477.167838 5.980247 BFGS: 73 15:33:45 -478.569831 5.908938 BFGS: 74 15:33:45 -479.962979 5.837185 BFGS: 75 15:33:45 -481.351781 5.766310 BFGS: 76 15:33:46 -482.734501 5.692063 BFGS: 77 15:33:46 -484.115972 5.618631 BFGS: 78 15:33:46 -485.493025 5.543485 BFGS: 79 15:33:46 -486.869230 5.465850 BFGS: 80 15:33:46 -488.242716 5.385051 BFGS: 81 15:33:46 -489.615449 5.304909 BFGS: 82 15:33:46 -490.984855 5.222384 BFGS: 83 15:33:46 -492.352837 5.140427 BFGS: 84 15:33:46 -493.717477 5.095683 BFGS: 85 15:33:46 -495.079791 5.051579 BFGS: 86 15:33:47 -496.438422 5.006903 BFGS: 87 15:33:47 -497.795535 4.962329 BFGS: 88 15:33:47 -499.147088 4.918996 BFGS: 89 15:33:47 -500.496775 4.874184 BFGS: 90 15:33:47 -501.840129 4.827827 BFGS: 91 15:33:47 -503.181337 4.783490 BFGS: 92 15:33:47 -504.515896 4.738825 BFGS: 93 15:33:47 -505.848951 4.694069 BFGS: 94 15:33:47 -507.176473 4.648713 BFGS: 95 15:33:47 -508.503839 4.605513 BFGS: 96 15:33:47 -509.828189 4.563186 BFGS: 97 15:33:48 -511.154906 4.520233 BFGS: 98 15:33:48 -512.481012 4.477641 BFGS: 99 15:33:48 -513.811323 4.463165 BFGS: 100 15:33:48 -515.143160 4.733566 BFGS: 101 15:33:48 -516.478496 5.008476 BFGS: 102 15:33:48 -517.814588 5.284199 BFGS: 103 15:33:48 -519.151129 5.564184 BFGS: 104 15:33:48 -520.487512 5.842807 BFGS: 105 15:33:48 -521.823281 6.124882 BFGS: 106 15:33:49 -523.158274 6.406021 BFGS: 107 15:33:49 -524.491818 6.690215 BFGS: 108 15:33:49 -525.824162 6.968508 BFGS: 109 15:33:49 -527.154097 7.254751 BFGS: 110 15:33:49 -528.483197 7.526044 BFGS: 111 15:33:49 -529.808582 7.817668 BFGS: 112 15:33:49 -531.134109 8.072642 BFGS: 113 15:33:50 -532.454798 8.370152 BFGS: 114 15:33:50 -533.776956 8.613285 BFGS: 115 15:33:50 -535.096006 8.891799 BFGS: 116 15:33:50 -536.415420 9.139228 BFGS: 117 15:33:50 -537.733805 9.401345 BFGS: 118 15:33:50 -539.051768 9.643138 BFGS: 119 15:33:50 -540.370271 9.890875 BFGS: 120 15:33:50 -541.688790 10.124662 BFGS: 121 15:33:50 -543.008122 10.361447 BFGS: 122 15:33:50 -544.327288 10.582047 BFGS: 123 15:33:51 -545.646374 10.806698 BFGS: 124 15:33:51 -546.965121 11.015377 BFGS: 125 15:33:51 -548.283379 11.263730 BFGS: 126 15:33:51 -549.601173 11.657560 BFGS: 127 15:33:51 -550.917471 12.043883 BFGS: 128 15:33:51 -552.232430 12.438798 BFGS: 129 15:33:51 -553.545096 12.824038 BFGS: 130 15:33:51 -554.855144 13.216811 BFGS: 131 15:33:52 -556.161109 13.595526 BFGS: 132 15:33:52 -557.464130 13.983496 BFGS: 133 15:33:52 -558.762629 14.347066 BFGS: 134 15:33:52 -560.058534 14.733181 BFGS: 135 15:33:52 -561.348574 15.079714 BFGS: 136 15:33:52 -562.636796 15.467138 BFGS: 137 15:33:52 -563.918773 15.789114 BFGS: 138 15:33:52 -565.199481 16.179385 BFGS: 139 15:33:52 -566.474572 16.480503 BFGS: 140 15:33:53 -567.747844 16.853819 BFGS: 141 15:33:53 -569.016631 17.155877 BFGS: 142 15:33:53 -570.282494 17.496296 BFGS: 143 15:33:53 -571.546520 17.794822 BFGS: 144 15:33:53 -572.808441 18.105749 BFGS: 145 15:33:53 -574.069138 18.395377 BFGS: 146 15:33:53 -575.328271 18.678811 BFGS: 147 15:33:53 -576.587381 18.947931 BFGS: 148 15:33:53 -577.845824 19.205145 BFGS: 149 15:33:54 -579.105150 19.451332 BFGS: 150 15:33:54 -580.364475 19.680755 BFGS: 151 15:33:54 -581.624806 19.900488 BFGS: 152 15:33:54 -582.886482 20.101818 BFGS: 153 15:33:54 -584.151205 20.292606 BFGS: 154 15:33:54 -585.418346 20.467246 BFGS: 155 15:33:54 -586.687946 20.624894 BFGS: 156 15:33:54 -587.960758 20.768182 BFGS: 157 15:33:55 -589.236582 20.895487 BFGS: 158 15:33:55 -590.516982 21.009535 BFGS: 159 15:33:55 -591.797007 21.107387 BFGS: 160 15:33:55 -593.075386 21.191544 BFGS: 161 15:33:55 -594.352617 21.269478 BFGS: 162 15:33:56 -595.628509 21.326731 BFGS: 163 15:33:56 -596.902912 21.376677 BFGS: 164 15:33:56 -598.176805 21.415415 BFGS: 165 15:33:56 -599.449137 21.446506 BFGS: 166 15:33:56 -600.719780 21.466984 BFGS: 167 15:33:56 -601.988187 21.483519 BFGS: 168 15:33:56 -603.254439 21.485432 BFGS: 169 15:33:56 -604.518440 21.491668 BFGS: 170 15:33:56 -605.780181 21.477311 BFGS: 171 15:33:56 -607.039358 21.479767 BFGS: 172 15:33:56 -608.295849 21.447764 BFGS: 173 15:33:56 -609.549680 21.448801 BFGS: 174 15:33:56 -610.801166 21.412392 BFGS: 175 15:33:56 -612.049857 21.399208 BFGS: 176 15:33:56 -613.296358 21.373117 BFGS: 177 15:33:57 -614.540929 21.347441 BFGS: 178 15:33:57 -615.783859 21.329552 BFGS: 179 15:33:57 -617.024844 21.298567 BFGS: 180 15:33:57 -618.265338 21.289669 BFGS: 181 15:33:57 -619.504564 21.262542 BFGS: 182 15:33:58 -620.742581 21.254718 BFGS: 183 15:33:58 -621.979439 21.235311 BFGS: 184 15:33:58 -623.215689 21.232198 BFGS: 185 15:33:58 -624.451186 21.219543 BFGS: 186 15:33:58 -625.686074 21.220539 BFGS: 187 15:33:58 -626.920498 21.217976 BFGS: 188 15:33:59 -628.154272 21.223384 BFGS: 189 15:33:59 -629.387253 21.228391 BFGS: 190 15:33:59 -630.619312 21.242158 BFGS: 191 15:33:59 -631.850859 21.254826 BFGS: 192 15:33:59 -633.081442 21.275746 BFGS: 193 15:33:59 -634.311016 21.295090 BFGS: 194 15:33:59 -635.539740 21.325639 BFGS: 195 15:33:59 -636.767471 21.352835 BFGS: 196 15:33:59 -637.994930 21.392620 BFGS: 197 15:33:59 -639.221038 21.427147 BFGS: 198 15:33:59 -640.447618 21.476794 BFGS: 199 15:34:00 -641.672807 21.518970 BFGS: 200 15:34:00 -642.899459 21.574370 BFGS: 201 15:34:00 -644.125682 21.631474 BFGS: 202 15:34:00 -645.351731 21.693988 BFGS: 203 15:34:00 -646.577106 21.758085 BFGS: 204 15:34:00 -647.802491 21.825945 BFGS: 205 15:34:01 -649.027618 21.896096 BFGS: 206 15:34:01 -650.252492 21.969751 BFGS: 207 15:34:01 -651.477406 22.045700 BFGS: 208 15:34:01 -652.701982 22.122435 BFGS: 209 15:34:01 -653.927211 22.202090 BFGS: 210 15:34:01 -655.151072 22.278872 BFGS: 211 15:34:01 -656.375720 22.360834 BFGS: 212 15:34:02 -657.599512 22.439254 BFGS: 213 15:34:02 -658.823706 22.519011 BFGS: 214 15:34:02 -660.046981 22.598579 BFGS: 215 15:34:02 -661.269838 22.674090 BFGS: 216 15:34:02 -662.490729 22.747045 BFGS: 217 15:34:02 -663.710630 22.817027 BFGS: 218 15:34:02 -664.927813 22.881807 BFGS: 219 15:34:03 -666.143420 22.989782 BFGS: 220 15:34:03 -667.355366 23.407043 BFGS: 221 15:34:03 -668.565430 23.799504 BFGS: 222 15:34:03 -669.770990 24.209774 BFGS: 223 15:34:03 -670.974502 24.569946 BFGS: 224 15:34:03 -672.172296 24.971348 BFGS: 225 15:34:03 -673.367146 25.296538 BFGS: 226 15:34:03 -674.555613 25.675160 BFGS: 227 15:34:04 -675.741114 25.984063 BFGS: 228 15:34:04 -676.921315 26.325935 BFGS: 229 15:34:04 -678.097703 26.623405 BFGS: 230 15:34:04 -679.269727 26.928519 BFGS: 231 15:34:04 -680.437892 27.211846 BFGS: 232 15:34:04 -681.602471 27.481609 BFGS: 233 15:34:04 -682.762602 27.753587 BFGS: 234 15:34:04 -683.919368 27.984189 BFGS: 235 15:34:04 -685.072315 28.246374 BFGS: 236 15:34:05 -686.221411 28.447436 BFGS: 237 15:34:05 -687.366125 28.694977 BFGS: 238 15:34:05 -688.505886 28.869837 BFGS: 239 15:34:05 -689.640787 29.092124 BFGS: 240 15:34:05 -690.771230 29.249179 BFGS: 241 15:34:05 -691.897149 29.443558 BFGS: 242 15:34:05 -693.018862 29.589704 BFGS: 243 15:34:05 -694.136127 29.755645 BFGS: 244 15:34:06 -695.249677 29.894566 BFGS: 245 15:34:06 -696.360142 30.025283 BFGS: 246 15:34:06 -697.467005 30.169449 BFGS: 247 15:34:06 -698.570988 30.262634 BFGS: 248 15:34:06 -699.672997 30.406225 BFGS: 249 15:34:06 -700.774983 30.471444 BFGS: 250 15:34:06 -701.875131 30.605191 BFGS: 251 15:34:06 -702.975995 30.657980 BFGS: 252 15:34:06 -704.075694 30.768379 BFGS: 253 15:34:07 -705.177658 30.814573 BFGS: 254 15:34:07 -706.278972 30.897142 BFGS: 255 15:34:07 -707.382216 30.939400 BFGS: 256 15:34:07 -708.486045 30.998356 BFGS: 257 15:34:07 -709.592333 31.031060 BFGS: 258 15:34:07 -710.699377 31.070172 BFGS: 259 15:34:07 -711.809384 31.094135 BFGS: 260 15:34:08 -712.920140 31.115669 BFGS: 261 15:34:08 -714.034005 31.127713 BFGS: 262 15:34:08 -715.149799 31.136140 BFGS: 263 15:34:08 -716.268003 31.131480 BFGS: 264 15:34:08 -717.389934 31.135218 BFGS: 265 15:34:08 -718.514011 31.109267 BFGS: 266 15:34:08 -719.642729 31.107481 BFGS: 267 15:34:09 -720.773196 31.059708 BFGS: 268 15:34:09 -721.910283 31.051768 BFGS: 269 15:34:09 -723.049615 30.989118 BFGS: 270 15:34:09 -724.195394 30.968673 BFGS: 271 15:34:09 -725.343659 30.895018 BFGS: 272 15:34:09 -726.498160 30.852411 BFGS: 273 15:34:09 -727.655269 30.981495 BFGS: 274 15:34:10 -728.818050 31.425497 BFGS: 275 15:34:10 -729.983694 31.882673 BFGS: 276 15:34:10 -731.153898 32.318286 BFGS: 277 15:34:10 -732.325867 32.771681 BFGS: 278 15:34:10 -733.502707 33.193744 BFGS: 279 15:34:10 -734.682048 33.651319 BFGS: 280 15:34:10 -735.864774 34.053468 BFGS: 281 15:34:10 -737.049858 34.510282 BFGS: 282 15:34:11 -738.236300 34.907409 BFGS: 283 15:34:11 -739.425591 35.349246 BFGS: 284 15:34:11 -740.616377 35.740515 BFGS: 285 15:34:11 -741.811301 36.170563 BFGS: 286 15:34:11 -743.005395 36.552592 BFGS: 287 15:34:11 -744.205793 36.971683 BFGS: 288 15:34:11 -745.403047 37.352015 BFGS: 289 15:34:12 -746.606553 37.748021 BFGS: 290 15:34:12 -747.807853 38.129341 BFGS: 291 15:34:12 -749.012833 38.502199 BFGS: 292 15:34:12 -750.217086 38.876822 BFGS: 293 15:34:12 -751.423347 39.234546 BFGS: 294 15:34:12 -752.628532 39.594981 BFGS: 295 15:34:12 -753.832967 39.938241 BFGS: 296 15:34:13 -755.035763 40.277921 BFGS: 297 15:34:13 -756.236112 40.604070 BFGS: 298 15:34:13 -757.435351 40.920243 BFGS: 299 15:34:13 -758.631890 41.231320 BFGS: 300 15:34:13 -759.827680 41.521678 BFGS: 301 15:34:13 -761.020270 41.813012 BFGS: 302 15:34:13 -762.212992 42.076962 BFGS: 303 15:34:14 -763.402579 42.350287 BFGS: 304 15:34:14 -764.592204 42.591403 BFGS: 305 15:34:14 -765.779292 42.841084 BFGS: 306 15:34:14 -766.965763 43.065686 BFGS: 307 15:34:14 -768.149227 43.285569 BFGS: 308 15:34:14 -769.331126 43.490119 BFGS: 309 15:34:14 -770.511450 43.679287 BFGS: 310 15:34:14 -771.689442 43.865574 BFGS: 311 15:34:14 -772.866539 44.024105 BFGS: 312 15:34:14 -774.041404 44.191215 BFGS: 313 15:34:14 -775.215026 44.321014 BFGS: 314 15:34:15 -776.386749 44.461927 BFGS: 315 15:34:15 -777.556308 44.571273 BFGS: 316 15:34:15 -778.723923 44.686631 BFGS: 317 15:34:15 -779.889513 44.775761 BFGS: 318 15:34:15 -781.054170 44.867846 BFGS: 319 15:34:15 -782.215980 44.940043 BFGS: 320 15:34:15 -783.377239 45.010063 BFGS: 321 15:34:15 -784.536297 45.158287 BFGS: 322 15:34:16 -785.695827 46.292404 BFGS: 323 15:34:16 -786.851883 47.364353 BFGS: 324 15:34:16 -788.009690 48.518848 BFGS: 325 15:34:16 -789.163304 49.573534 BFGS: 326 15:34:16 -790.319031 50.746909 BFGS: 327 15:34:17 -791.470890 51.787938 BFGS: 328 15:34:17 -792.624487 52.960266 BFGS: 329 15:34:17 -793.774756 53.999231 BFGS: 330 15:34:17 -794.925793 55.153755 BFGS: 331 15:34:17 -796.074185 56.206319 BFGS: 332 15:34:18 -797.222294 57.320745 BFGS: 333 15:34:18 -798.369344 58.399738 BFGS: 334 15:34:18 -799.515217 59.460317 BFGS: 335 15:34:18 -800.660569 60.560713 BFGS: 336 15:34:18 -801.803582 61.579953 BFGS: 337 15:34:18 -802.946775 62.672340 BFGS: 338 15:34:19 -804.088537 63.679368 BFGS: 339 15:34:19 -805.230479 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BFGS: 1630 15:37:46 -1679.419443 2.588718 BFGS: 1631 15:37:46 -1679.444128 2.568061 BFGS: 1632 15:37:46 -1679.468800 2.547283 BFGS: 1633 15:37:46 -1679.493432 2.526085 BFGS: 1634 15:37:46 -1679.518049 2.505151 BFGS: 1635 15:37:47 -1679.542638 2.483664 BFGS: 1636 15:37:47 -1679.567174 2.462218 BFGS: 1637 15:37:47 -1679.591663 2.440474 BFGS: 1638 15:37:47 -1679.616085 2.418644 BFGS: 1639 15:37:47 -1679.640441 2.396605 BFGS: 1640 15:37:47 -1679.664716 2.374443 BFGS: 1641 15:37:47 -1679.688910 2.352110 BFGS: 1642 15:37:47 -1679.713010 2.329644 BFGS: 1643 15:37:47 -1679.737013 2.307025 BFGS: 1644 15:37:47 -1679.760913 2.284275 BFGS: 1645 15:37:47 -1679.784709 2.261486 BFGS: 1646 15:37:47 -1679.808386 2.238698 BFGS: 1647 15:37:47 -1679.831934 2.215485 BFGS: 1648 15:37:47 -1679.855354 2.192269 BFGS: 1649 15:37:47 -1679.878638 2.168834 BFGS: 1650 15:37:48 -1679.901781 2.145333 BFGS: 1651 15:37:48 -1679.924778 2.121677 BFGS: 1652 15:37:48 -1679.947623 2.097932 BFGS: 1653 15:37:48 -1679.970310 2.074056 BFGS: 1654 15:37:48 -1679.992835 2.050084 BFGS: 1655 15:37:48 -1680.015191 2.025996 BFGS: 1656 15:37:48 -1680.037379 2.001811 BFGS: 1657 15:37:48 -1680.059333 1.977608 BFGS: 1658 15:37:48 -1680.081171 1.953371 BFGS: 1659 15:37:48 -1680.102802 1.928837 BFGS: 1660 15:37:48 -1680.124256 1.904317 BFGS: 1661 15:37:48 -1680.145504 1.879610 BFGS: 1662 15:37:48 -1680.166559 1.854876 BFGS: 1663 15:37:48 -1680.187408 1.829999 BFGS: 1664 15:37:48 -1680.208035 1.805155 BFGS: 1665 15:37:48 -1680.228496 1.781512 BFGS: 1666 15:37:48 -1680.248750 1.756371 BFGS: 1667 15:37:48 -1680.268745 1.731070 BFGS: 1668 15:37:48 -1680.288531 1.705774 BFGS: 1669 15:37:48 -1680.308079 1.680399 BFGS: 1670 15:37:49 -1680.327407 1.654953 BFGS: 1671 15:37:49 -1680.346482 1.629690 BFGS: 1672 15:37:49 -1680.365298 1.604007 BFGS: 1673 15:37:49 -1680.383929 1.578527 BFGS: 1674 15:37:49 -1680.402341 1.552978 BFGS: 1675 15:37:49 -1680.420361 1.527541 BFGS: 1676 15:37:49 -1680.438243 1.502201 BFGS: 1677 15:37:49 -1680.455867 1.476066 BFGS: 1678 15:37:49 -1680.473240 1.450212 BFGS: 1679 15:37:49 -1680.490343 1.424086 BFGS: 1680 15:37:49 -1680.507187 1.398068 BFGS: 1681 15:37:49 -1680.523762 1.371868 BFGS: 1682 15:37:49 -1680.540057 1.344507 BFGS: 1683 15:37:49 -1680.556057 1.318726 BFGS: 1684 15:37:49 -1680.571839 1.292892 BFGS: 1685 15:37:49 -1680.587321 1.266513 BFGS: 1686 15:37:49 -1680.602487 1.240752 BFGS: 1687 15:37:49 -1680.617407 1.214134 BFGS: 1688 15:37:49 -1680.632036 1.187758 BFGS: 1689 15:37:49 -1680.646383 1.161053 BFGS: 1690 15:37:49 -1680.660420 1.134667 BFGS: 1691 15:37:50 -1680.674202 1.107891 BFGS: 1692 15:37:50 -1680.687671 1.081217 BFGS: 1693 15:37:50 -1680.700854 1.054354 BFGS: 1694 15:37:50 -1680.713728 1.027545 BFGS: 1695 15:37:50 -1680.726307 1.000607 BFGS: 1696 15:37:50 -1680.738563 0.973837 BFGS: 1697 15:37:50 -1680.750522 0.946912 BFGS: 1698 15:37:50 -1680.762175 0.919954 BFGS: 1699 15:37:50 -1680.773516 0.892885 BFGS: 1700 15:37:50 -1680.784546 0.865813 BFGS: 1701 15:37:50 -1680.795259 0.838660 BFGS: 1702 15:37:50 -1680.805655 0.811506 BFGS: 1703 15:37:50 -1680.815731 0.784288 BFGS: 1704 15:37:50 -1680.825486 0.757067 BFGS: 1705 15:37:50 -1680.834916 0.729794 BFGS: 1706 15:37:50 -1680.844022 0.702517 BFGS: 1707 15:37:50 -1680.852799 0.675197 BFGS: 1708 15:37:50 -1680.861250 0.647872 BFGS: 1709 15:37:50 -1680.869347 0.620551 BFGS: 1710 15:37:50 -1680.877153 0.593418 BFGS: 1711 15:37:50 -1680.884599 0.565900 BFGS: 1712 15:37:51 -1680.891725 0.538654 BFGS: 1713 15:37:51 -1680.898500 0.511145 BFGS: 1714 15:37:51 -1680.904946 0.483841 BFGS: 1715 15:37:51 -1680.911018 0.456556 BFGS: 1716 15:37:51 -1680.916797 0.429494 BFGS: 1717 15:37:51 -1680.922212 0.402023 BFGS: 1718 15:37:51 -1680.927303 0.374852 BFGS: 1719 15:37:51 -1680.932030 0.347345 BFGS: 1720 15:37:52 -1680.936421 0.320145 BFGS: 1721 15:37:52 -1680.940455 0.292704 BFGS: 1722 15:37:52 -1680.944147 0.265527 BFGS: 1723 15:37:52 -1680.947483 0.238168 BFGS: 1724 15:37:52 -1680.950473 0.211059 BFGS: 1725 15:37:53 -1680.953109 0.183814 BFGS: 1726 15:37:53 -1680.955397 0.156828 BFGS: 1727 15:37:53 -1680.957332 0.131024 BFGS: 1728 15:37:53 -1680.958919 0.108396 BFGS: 1729 15:37:54 -1680.960155 0.085784 BFGS: 1730 15:37:54 -1680.961045 0.063037 BFGS: 1731 15:37:54 -1680.961591 0.040280 BFGS: 1732 15:37:54 -1680.961803 0.020619 BFGS: 1733 15:37:55 -1680.961813 0.021151 BFGS: 1734 15:37:55 -1680.961831 0.020260 BFGS: 1735 15:37:55 -1680.961854 0.014743 BFGS: 1736 15:37:55 -1680.961870 0.007713 BFGS: 1737 15:37:55 -1680.961877 0.005791 BFGS: 1738 15:37:56 -1680.961880 0.005362 BFGS: 1739 15:37:56 -1680.961882 0.003470 BFGS: 1740 15:37:56 -1680.961883 0.001310 BFGS: 1741 15:37:56 -1680.961884 0.000875 BFGS: 1742 15:37:56 -1680.961884 0.000635 BFGS: 1743 15:37:57 -1680.961884 0.000460 BFGS: 1744 15:37:57 -1680.961884 0.000224 BFGS: 1745 15:37:57 -1680.961884 0.000088 BFGS: 1746 15:37:57 -1680.961884 0.000062 BFGS: 1747 15:37:58 -1680.961884 0.000052 BFGS: 1748 15:37:58 -1680.961884 0.000032 BFGS: 1749 15:37:58 -1680.961884 0.000016 BFGS: 1750 15:37:58 -1680.961884 0.000007 BFGS: 1751 15:37:59 -1680.961884 0.000004 BFGS: 1752 15:37:59 -1680.961884 0.000002 BFGS: 1753 15:37:59 -1680.961884 0.000002 BFGS: 1754 15:37:59 -1680.961884 0.000001 BFGS: 1755 15:38:00 -1680.961884 0.000001 BFGS: 1756 15:38:00 -1680.961884 0.000000 BFGS: 1757 15:38:00 -1680.961884 0.000000 BFGS: 1758 15:38:00 -1680.961884 0.000000 BFGS: 1759 15:38:01 -1680.961884 0.000000 BFGS: 1760 15:38:01 -1680.961884 0.000000 BFGS: 1761 15:38:01 -1680.961884 0.000000 BFGS: 1762 15:38:01 -1680.961884 0.000000 BFGS: 1763 15:38:01 -1680.961884 0.000000 BFGS: 1764 15:38:01 -1680.961884 0.000000 BFGS: 1765 15:38:02 -1680.961884 0.000000 BFGS: 1766 15:38:02 -1680.961884 0.000000 BFGS: 1767 15:38:02 -1680.961884 0.000000 BFGS: 1768 15:38:02 -1680.961884 0.000000 BFGS: 1769 15:38:03 -1680.961884 0.000000 BFGS: 1770 15:38:03 -1680.961884 0.000000 BFGS: 1771 15:38:03 -1680.961884 0.000000 BFGS: 1772 15:38:03 -1680.961884 0.000000 Minimization converged after 1772 steps. Maximum force component: 1.2985417619085008e-08 eV/Angstrom Maximum stress component: 9.466557903500722e-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 = [[0.19842632 0.37916096 0.41872326] [0.80157368 0.87916096 0.08127674] [0.80157368 0.62083904 0.58127674] [0.19842632 0.12083904 0.91872326] [0.13591502 0.30454988 0.6564788 ] [0.86408498 0.80454988 0.8435212 ] [0.86408498 0.69545012 0.3435212 ] [0.13591502 0.19545012 0.1564788 ] [0.26701454 0.44304466 0.19208915] [0.73298546 0.94304466 0.30791085] [0.73298546 0.55695534 0.80791085] [0.26701454 0.05695534 0.69208915] [0.38015834 0.30199764 0.71657525] [0.61984166 0.80199764 0.78342475] [0.61984166 0.69800236 0.28342475] [0.38015834 0.19800236 0.21657525] [0.7851917 0.38302903 0.07013524] [0.2148083 0.88302903 0.42986476] [0.2148083 0.61697097 0.92986476] [0.7851917 0.11697097 0.57013524] [0.50128501 0.95085378 0.25179362] [0.49871499 0.45085378 0.24820638] [0.49871499 0.04914622 0.74820638] [0.50128501 0.54914622 0.75179362] [0.44126513 0.12429739 0.98513586] [0.55873487 0.62429739 0.51486414] [0.55873487 0.87570261 0.01486414] [0.44126513 0.37570261 0.48513586] [0.3212934 0.36889784 0.95156104] [0.6787066 0.86889784 0.54843896] [0.6787066 0.63110216 0.04843896] [0.3212934 0.13110216 0.45156104] [0.02915165 0.58348209 0.63881793] [0.97084835 0.08348209 0.86118207] [0.97084835 0.41651791 0.36118207] [0.02915165 0.91651791 0.13881793] [0.91877145 0.61984327 0.09728679] [0.08122855 0.11984327 0.40271321] [0.08122855 0.38015673 0.90271321] [0.91877145 0.88015673 0.59728679] [0.0936464 0.85013216 0.90177515] [0.9063536 0.35013216 0.59822485] [0.9063536 0.14986784 0.09822485] [0.0936464 0.64986784 0.40177515] [0.14740874 0.68086466 0.15772934] [0.85259126 0.18086466 0.34227066] [0.85259126 0.31913534 0.84227066] [0.14740874 0.81913534 0.65772934] [0.26256464 0.94965157 0.18799422] [0.73743536 0.44965157 0.31200578] [0.73743536 0.05034843 0.81200578] [0.26256464 0.55034843 0.68799422] [0.4433455 0.87565295 0.48627395] [0.5566545 0.37565295 0.01372605] [0.5566545 0.12434705 0.51372605] [0.4433455 0.62434705 0.98627395] [0.38334669 0.70178601 0.22180441] [0.61665331 0.20178601 0.27819559] [0.61665331 0.29821399 0.77819559] [0.38334669 0.79821399 0.72180441] [0.3254827 0.62535449 0.45680977] [0.6745173 0.12535449 0.04319023] [0.6745173 0.37464551 0.54319023] [0.3254827 0.87464551 0.95680977]] cellpar = Cell([[9.083129991912351, -2.267898339400743e-16, -5.863201037018216], [2.5487497513471257e-16, 8.01110312625371, 7.183258607943064e-17], [0.7308235428528429, 2.5955849508381874e-17, 7.945241285995463]]) forces = [[-5.22267670e-09 -9.87440849e-10 2.78255867e-09] [ 5.22267670e-09 -9.87440849e-10 -2.78255867e-09] [ 5.22267670e-09 9.87440849e-10 -2.78255867e-09] [-5.22267670e-09 9.87440849e-10 2.78255867e-09] [-5.22426866e-09 4.54683980e-09 -5.17588175e-09] [ 5.22426866e-09 4.54683980e-09 5.17588175e-09] [ 5.22426866e-09 -4.54683980e-09 5.17588175e-09] [-5.22426866e-09 -4.54683980e-09 -5.17588175e-09] [ 6.17940998e-09 -5.39986695e-09 -1.81328693e-10] [-6.17940998e-09 -5.39986695e-09 1.81328693e-10] [-6.17940998e-09 5.39986695e-09 1.81328693e-10] [ 6.17940998e-09 5.39986695e-09 -1.81328693e-10] [ 1.57945216e-09 2.04927731e-10 8.35254323e-09] [-1.57945216e-09 2.04927731e-10 -8.35254323e-09] [-1.57945216e-09 -2.04927731e-10 -8.35254323e-09] [ 1.57945216e-09 -2.04927731e-10 8.35254323e-09] [-1.22429657e-08 -5.60011934e-09 3.25087546e-09] [ 1.22429657e-08 -5.60011934e-09 -3.25087546e-09] [ 1.22429657e-08 5.60011934e-09 -3.25087546e-09] [-1.22429657e-08 5.60011934e-09 3.25087546e-09] [ 5.41043950e-09 5.26245653e-09 -4.51579165e-09] [-5.41043950e-09 5.26245653e-09 4.51579165e-09] [-5.41043950e-09 -5.26245653e-09 4.51579165e-09] [ 5.41043950e-09 -5.26245653e-09 -4.51579165e-09] [-2.94217189e-09 -2.22705778e-09 -7.28965334e-10] [ 2.94217189e-09 -2.22705778e-09 7.28965334e-10] [ 2.94217189e-09 2.22705778e-09 7.28965334e-10] [-2.94217189e-09 2.22705778e-09 -7.28965334e-10] [ 1.52080047e-10 -2.87710569e-10 -3.87967274e-09] [-1.52080047e-10 -2.87710569e-10 3.87967274e-09] [-1.52080047e-10 2.87710569e-10 3.87967274e-09] [ 1.52080047e-10 2.87710569e-10 -3.87967274e-09] [-8.01429279e-09 5.38825597e-09 -6.63362053e-09] [ 8.01429279e-09 5.38825597e-09 6.63362053e-09] [ 8.01429279e-09 -5.38825597e-09 6.63362053e-09] [-8.01429279e-09 -5.38825597e-09 -6.63362053e-09] [-4.95165607e-09 -1.04766901e-09 8.91781370e-10] [ 4.95165607e-09 -1.04766901e-09 -8.91781370e-10] [ 4.95165607e-09 1.04766901e-09 -8.91781370e-10] [-4.95165607e-09 1.04766901e-09 8.91781370e-10] [-6.49730775e-09 7.76830696e-09 1.23237886e-09] [ 6.49730775e-09 7.76830696e-09 -1.23237886e-09] [ 6.49730775e-09 -7.76830696e-09 -1.23237886e-09] [-6.49730775e-09 -7.76830696e-09 1.23237886e-09] [ 9.84740146e-09 6.14624202e-09 -4.74420255e-09] [-9.84740146e-09 6.14624202e-09 4.74420255e-09] [-9.84740146e-09 -6.14624202e-09 4.74420255e-09] [ 9.84740146e-09 -6.14624202e-09 -4.74420255e-09] [-8.59658095e-10 -1.69044474e-09 1.12578591e-09] [ 8.59658095e-10 -1.69044474e-09 -1.12578591e-09] [ 8.59658095e-10 1.69044474e-09 -1.12578591e-09] [-8.59658095e-10 1.69044474e-09 1.12578591e-09] [-5.86946177e-09 -2.88500391e-09 6.05755944e-09] [ 5.86946177e-09 -2.88500391e-09 -6.05755944e-09] [ 5.86946177e-09 2.88500391e-09 -6.05755944e-09] [-5.86946177e-09 2.88500391e-09 6.05755944e-09] [-1.29854176e-08 -8.91830247e-09 4.16443913e-09] [ 1.29854176e-08 -8.91830247e-09 -4.16443913e-09] [ 1.29854176e-08 8.91830247e-09 -4.16443913e-09] [-1.29854176e-08 8.91830247e-09 4.16443913e-09] [ 1.75579732e-09 9.77539334e-09 -3.84061015e-09] [-1.75579732e-09 9.77539334e-09 3.84061015e-09] [-1.75579732e-09 -9.77539334e-09 3.84061015e-09] [ 1.75579732e-09 -9.77539334e-09 -3.84061015e-09]] stress = [-9.53276789e-13 -9.46655790e-11 -9.04595056e-11 -2.32800870e-27 2.13285388e-11 -1.82655784e-27] energy per atom = -26.265029435699923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0