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 09:38:49 -323.515444 2.755107 BFGS: 1 09:38:50 -326.827774 4.223317 BFGS: 2 09:38:50 -327.597986 4.489994 BFGS: 3 09:38:50 -328.304941 4.653486 BFGS: 4 09:38:50 -329.006503 4.779721 BFGS: 5 09:38:50 -329.711227 4.891519 BFGS: 6 09:38:50 -330.419271 4.997873 BFGS: 7 09:38:50 -331.124253 5.106154 BFGS: 8 09:38:51 -331.836997 5.208120 BFGS: 9 09:38:51 -332.568848 5.301721 BFGS: 10 09:38:51 -333.329725 5.386726 BFGS: 11 09:38:51 -334.127350 5.463306 BFGS: 12 09:38:51 -334.967191 5.533596 BFGS: 13 09:38:51 -335.854139 5.598259 BFGS: 14 09:38:52 -336.791833 5.660521 BFGS: 15 09:38:52 -337.785126 5.719427 BFGS: 16 09:38:52 -338.838266 5.778569 BFGS: 17 09:38:52 -339.957778 5.837663 BFGS: 18 09:38:52 -341.150796 5.899366 BFGS: 19 09:38:52 -342.426348 5.962944 BFGS: 20 09:38:52 -343.795189 6.029682 BFGS: 21 09:38:52 -345.269841 6.101144 BFGS: 22 09:38:52 -346.864322 6.178935 BFGS: 23 09:38:52 -348.594499 6.261132 BFGS: 24 09:38:52 -350.476035 6.351513 BFGS: 25 09:38:52 -352.521697 6.444900 BFGS: 26 09:38:53 -354.739712 6.538371 BFGS: 27 09:38:53 -357.124183 6.628009 BFGS: 28 09:38:53 -359.641986 6.702569 BFGS: 29 09:38:53 -362.225266 6.750678 BFGS: 30 09:38:53 -364.773966 6.783056 BFGS: 31 09:38:53 -367.241229 6.712707 BFGS: 32 09:38:53 -369.871500 6.782282 BFGS: 33 09:38:53 -372.660708 6.859756 BFGS: 34 09:38:54 -375.628306 6.947852 BFGS: 35 09:38:54 -378.774560 7.041218 BFGS: 36 09:38:54 -382.090560 7.137053 BFGS: 37 09:38:54 -385.547597 7.229491 BFGS: 38 09:38:54 -389.085579 7.313962 BFGS: 39 09:38:54 -392.579576 7.414043 BFGS: 40 09:38:54 -395.758399 7.384885 BFGS: 41 09:38:54 -398.845978 7.432244 BFGS: 42 09:38:55 -402.038541 7.493410 BFGS: 43 09:38:55 -405.358712 7.541449 BFGS: 44 09:38:55 -408.865165 7.585028 BFGS: 45 09:38:56 -412.538579 7.615219 BFGS: 46 09:38:56 -416.435566 7.643452 BFGS: 47 09:38:56 -420.493944 7.661785 BFGS: 48 09:38:56 -424.704540 7.675941 BFGS: 49 09:38:56 -428.663064 7.649039 BFGS: 50 09:38:57 -432.506863 7.613473 BFGS: 51 09:38:57 -436.110117 7.547186 BFGS: 52 09:38:57 -439.379442 7.470769 BFGS: 53 09:38:57 -442.281079 7.372535 BFGS: 54 09:38:58 -444.946729 7.287599 BFGS: 55 09:38:58 -447.360223 7.182056 BFGS: 56 09:38:58 -449.713116 7.117556 BFGS: 57 09:38:59 -451.867588 7.014661 BFGS: 58 09:38:59 -454.006379 6.952395 BFGS: 59 09:38:59 -456.016568 6.874071 BFGS: 60 09:38:59 -457.982541 6.811925 BFGS: 61 09:39:00 -459.853361 6.744050 BFGS: 62 09:39:00 -461.684635 6.681339 BFGS: 63 09:39:01 -463.436749 6.617958 BFGS: 64 09:39:01 -465.138231 6.550959 BFGS: 65 09:39:01 -466.777573 6.482441 BFGS: 66 09:39:01 -468.366857 6.412042 BFGS: 67 09:39:01 -469.909111 6.339955 BFGS: 68 09:39:01 -471.412129 6.267741 BFGS: 69 09:39:01 -472.883309 6.195659 BFGS: 70 09:39:02 -474.329025 6.123987 BFGS: 71 09:39:02 -475.756127 6.052333 BFGS: 72 09:39:02 -477.167838 5.980247 BFGS: 73 09:39:02 -478.569831 5.908938 BFGS: 74 09:39:02 -479.962979 5.837185 BFGS: 75 09:39:02 -481.351781 5.766310 BFGS: 76 09:39:02 -482.734501 5.692063 BFGS: 77 09:39:02 -484.115972 5.618631 BFGS: 78 09:39:03 -485.493025 5.543485 BFGS: 79 09:39:03 -486.869230 5.465850 BFGS: 80 09:39:03 -488.242716 5.385051 BFGS: 81 09:39:03 -489.615449 5.304909 BFGS: 82 09:39:04 -490.984855 5.222384 BFGS: 83 09:39:04 -492.352837 5.140427 BFGS: 84 09:39:04 -493.717477 5.095683 BFGS: 85 09:39:04 -495.079791 5.051579 BFGS: 86 09:39:04 -496.438422 5.006903 BFGS: 87 09:39:04 -497.795535 4.962329 BFGS: 88 09:39:05 -499.147088 4.918996 BFGS: 89 09:39:05 -500.496775 4.874184 BFGS: 90 09:39:05 -501.840129 4.827827 BFGS: 91 09:39:06 -503.181337 4.783490 BFGS: 92 09:39:06 -504.515896 4.738825 BFGS: 93 09:39:06 -505.848951 4.694069 BFGS: 94 09:39:06 -507.176473 4.648713 BFGS: 95 09:39:06 -508.503839 4.605513 BFGS: 96 09:39:06 -509.828189 4.563186 BFGS: 97 09:39:06 -511.154906 4.520233 BFGS: 98 09:39:07 -512.481012 4.477641 BFGS: 99 09:39:07 -513.811323 4.463165 BFGS: 100 09:39:07 -515.143160 4.733566 BFGS: 101 09:39:07 -516.478496 5.008476 BFGS: 102 09:39:07 -517.814587 5.284199 BFGS: 103 09:39:08 -519.151129 5.564184 BFGS: 104 09:39:08 -520.487512 5.842807 BFGS: 105 09:39:08 -521.823281 6.124882 BFGS: 106 09:39:08 -523.158274 6.406021 BFGS: 107 09:39:09 -524.491818 6.690215 BFGS: 108 09:39:09 -525.824162 6.968508 BFGS: 109 09:39:10 -527.154097 7.254751 BFGS: 110 09:39:10 -528.483197 7.526044 BFGS: 111 09:39:10 -529.808582 7.817668 BFGS: 112 09:39:11 -531.134109 8.072642 BFGS: 113 09:39:11 -532.454798 8.370152 BFGS: 114 09:39:11 -533.776956 8.613285 BFGS: 115 09:39:11 -535.096006 8.891799 BFGS: 116 09:39:12 -536.415420 9.139227 BFGS: 117 09:39:12 -537.733805 9.401345 BFGS: 118 09:39:12 -539.051768 9.643138 BFGS: 119 09:39:13 -540.370271 9.890875 BFGS: 120 09:39:13 -541.688790 10.124662 BFGS: 121 09:39:13 -543.008122 10.361447 BFGS: 122 09:39:14 -544.327287 10.582047 BFGS: 123 09:39:14 -545.646374 10.806698 BFGS: 124 09:39:14 -546.965121 11.015377 BFGS: 125 09:39:15 -548.283379 11.263730 BFGS: 126 09:39:15 -549.601173 11.657560 BFGS: 127 09:39:15 -550.917471 12.043883 BFGS: 128 09:39:15 -552.232430 12.438798 BFGS: 129 09:39:15 -553.545096 12.824038 BFGS: 130 09:39:16 -554.855144 13.216811 BFGS: 131 09:39:16 -556.161109 13.595526 BFGS: 132 09:39:16 -557.464130 13.983496 BFGS: 133 09:39:17 -558.762629 14.347066 BFGS: 134 09:39:17 -560.058534 14.733181 BFGS: 135 09:39:18 -561.348574 15.079714 BFGS: 136 09:39:18 -562.636796 15.467138 BFGS: 137 09:39:19 -563.918773 15.789114 BFGS: 138 09:39:19 -565.199481 16.179385 BFGS: 139 09:39:20 -566.474572 16.480502 BFGS: 140 09:39:20 -567.747844 16.853819 BFGS: 141 09:39:20 -569.016631 17.155877 BFGS: 142 09:39:21 -570.282493 17.496296 BFGS: 143 09:39:21 -571.546520 17.794822 BFGS: 144 09:39:22 -572.808441 18.105749 BFGS: 145 09:39:22 -574.069138 18.395377 BFGS: 146 09:39:22 -575.328271 18.678811 BFGS: 147 09:39:23 -576.587381 18.947931 BFGS: 148 09:39:23 -577.845824 19.205145 BFGS: 149 09:39:24 -579.105150 19.451332 BFGS: 150 09:39:25 -580.364474 19.680755 BFGS: 151 09:39:25 -581.624806 19.900488 BFGS: 152 09:39:26 -582.886481 20.101818 BFGS: 153 09:39:26 -584.151205 20.292606 BFGS: 154 09:39:27 -585.418346 20.467246 BFGS: 155 09:39:27 -586.687946 20.624894 BFGS: 156 09:39:28 -587.960758 20.768182 BFGS: 157 09:39:28 -589.236582 20.895487 BFGS: 158 09:39:29 -590.516981 21.009535 BFGS: 159 09:39:29 -591.797007 21.107387 BFGS: 160 09:39:30 -593.075386 21.191544 BFGS: 161 09:39:30 -594.352617 21.269478 BFGS: 162 09:39:31 -595.628509 21.326731 BFGS: 163 09:39:31 -596.902912 21.376677 BFGS: 164 09:39:32 -598.176805 21.415415 BFGS: 165 09:39:33 -599.449136 21.446506 BFGS: 166 09:39:33 -600.719780 21.466984 BFGS: 167 09:39:34 -601.988187 21.483519 BFGS: 168 09:39:34 -603.254439 21.485432 BFGS: 169 09:39:35 -604.518440 21.491668 BFGS: 170 09:39:35 -605.780181 21.477311 BFGS: 171 09:39:36 -607.039358 21.479767 BFGS: 172 09:39:36 -608.295849 21.447764 BFGS: 173 09:39:36 -609.549680 21.448801 BFGS: 174 09:39:36 -610.801166 21.412392 BFGS: 175 09:39:37 -612.049857 21.399208 BFGS: 176 09:39:37 -613.296358 21.373117 BFGS: 177 09:39:37 -614.540929 21.347441 BFGS: 178 09:39:38 -615.783858 21.329552 BFGS: 179 09:39:38 -617.024844 21.298567 BFGS: 180 09:39:38 -618.265338 21.289669 BFGS: 181 09:39:39 -619.504564 21.262542 BFGS: 182 09:39:39 -620.742581 21.254718 BFGS: 183 09:39:40 -621.979439 21.235311 BFGS: 184 09:39:41 -623.215689 21.232198 BFGS: 185 09:39:41 -624.451185 21.219543 BFGS: 186 09:39:42 -625.686074 21.220539 BFGS: 187 09:39:43 -626.920498 21.217976 BFGS: 188 09:39:43 -628.154272 21.223384 BFGS: 189 09:39:44 -629.387253 21.228391 BFGS: 190 09:39:44 -630.619312 21.242158 BFGS: 191 09:39:45 -631.850859 21.254826 BFGS: 192 09:39:46 -633.081442 21.275746 BFGS: 193 09:39:46 -634.311016 21.295090 BFGS: 194 09:39:46 -635.539740 21.325639 BFGS: 195 09:39:46 -636.767471 21.352835 BFGS: 196 09:39:46 -637.994930 21.392620 BFGS: 197 09:39:46 -639.221038 21.427147 BFGS: 198 09:39:46 -640.447618 21.476794 BFGS: 199 09:39:47 -641.672807 21.518970 BFGS: 200 09:39:47 -642.899459 21.574369 BFGS: 201 09:39:47 -644.125682 21.631474 BFGS: 202 09:39:47 -645.351731 21.693988 BFGS: 203 09:39:47 -646.577106 21.758085 BFGS: 204 09:39:47 -647.802491 21.825945 BFGS: 205 09:39:47 -649.027617 21.896096 BFGS: 206 09:39:47 -650.252492 21.969751 BFGS: 207 09:39:47 -651.477406 22.045700 BFGS: 208 09:39:47 -652.701982 22.122435 BFGS: 209 09:39:47 -653.927211 22.202090 BFGS: 210 09:39:47 -655.151071 22.278872 BFGS: 211 09:39:48 -656.375720 22.360834 BFGS: 212 09:39:48 -657.599512 22.439254 BFGS: 213 09:39:48 -658.823706 22.519010 BFGS: 214 09:39:49 -660.046981 22.598578 BFGS: 215 09:39:49 -661.269838 22.674090 BFGS: 216 09:39:50 -662.490729 22.747045 BFGS: 217 09:39:51 -663.710630 22.817027 BFGS: 218 09:39:52 -664.927813 22.881807 BFGS: 219 09:39:52 -666.143420 22.989782 BFGS: 220 09:39:53 -667.355366 23.407043 BFGS: 221 09:39:53 -668.565429 23.799504 BFGS: 222 09:39:54 -669.770990 24.209774 BFGS: 223 09:39:54 -670.974502 24.569946 BFGS: 224 09:39:55 -672.172296 24.971348 BFGS: 225 09:39:55 -673.367146 25.296538 BFGS: 226 09:39:56 -674.555613 25.675160 BFGS: 227 09:39:56 -675.741114 25.984063 BFGS: 228 09:39:56 -676.921314 26.325936 BFGS: 229 09:39:56 -678.097703 26.623405 BFGS: 230 09:39:57 -679.269726 26.928519 BFGS: 231 09:39:57 -680.437892 27.211846 BFGS: 232 09:39:58 -681.602471 27.481609 BFGS: 233 09:39:58 -682.762601 27.753587 BFGS: 234 09:39:59 -683.919368 27.984189 BFGS: 235 09:39:59 -685.072315 28.246374 BFGS: 236 09:39:59 -686.221411 28.447436 BFGS: 237 09:39:59 -687.366125 28.694977 BFGS: 238 09:40:00 -688.505886 28.869837 BFGS: 239 09:40:00 -689.640787 29.092124 BFGS: 240 09:40:00 -690.771229 29.249179 BFGS: 241 09:40:01 -691.897149 29.443558 BFGS: 242 09:40:01 -693.018862 29.589704 BFGS: 243 09:40:02 -694.136127 29.755645 BFGS: 244 09:40:03 -695.249677 29.894566 BFGS: 245 09:40:05 -696.360142 30.025283 BFGS: 246 09:40:05 -697.467005 30.169449 BFGS: 247 09:40:06 -698.570987 30.262634 BFGS: 248 09:40:06 -699.672997 30.406225 BFGS: 249 09:40:07 -700.774983 30.471444 BFGS: 250 09:40:07 -701.875131 30.605191 BFGS: 251 09:40:07 -702.975995 30.657980 BFGS: 252 09:40:07 -704.075694 30.768379 BFGS: 253 09:40:07 -705.177658 30.814573 BFGS: 254 09:40:07 -706.278972 30.897142 BFGS: 255 09:40:07 -707.382216 30.939400 BFGS: 256 09:40:08 -708.486045 30.998356 BFGS: 257 09:40:08 -709.592333 31.031060 BFGS: 258 09:40:08 -710.699377 31.070172 BFGS: 259 09:40:08 -711.809384 31.094135 BFGS: 260 09:40:09 -712.920140 31.115669 BFGS: 261 09:40:09 -714.034005 31.127713 BFGS: 262 09:40:09 -715.149799 31.136140 BFGS: 263 09:40:10 -716.268003 31.131480 BFGS: 264 09:40:10 -717.389934 31.135218 BFGS: 265 09:40:10 -718.514011 31.109267 BFGS: 266 09:40:10 -719.642729 31.107481 BFGS: 267 09:40:11 -720.773196 31.059708 BFGS: 268 09:40:11 -721.910283 31.051768 BFGS: 269 09:40:11 -723.049615 30.989118 BFGS: 270 09:40:11 -724.195394 30.968673 BFGS: 271 09:40:12 -725.343659 30.895018 BFGS: 272 09:40:12 -726.498160 30.852411 BFGS: 273 09:40:12 -727.655269 30.981495 BFGS: 274 09:40:13 -728.818050 31.425497 BFGS: 275 09:40:13 -729.983694 31.882674 BFGS: 276 09:40:13 -731.153898 32.318286 BFGS: 277 09:40:14 -732.325867 32.771681 BFGS: 278 09:40:14 -733.502707 33.193744 BFGS: 279 09:40:14 -734.682048 33.651319 BFGS: 280 09:40:14 -735.864774 34.053468 BFGS: 281 09:40:15 -737.049858 34.510282 BFGS: 282 09:40:15 -738.236300 34.907409 BFGS: 283 09:40:15 -739.425591 35.349246 BFGS: 284 09:40:15 -740.616377 35.740515 BFGS: 285 09:40:15 -741.811301 36.170564 BFGS: 286 09:40:16 -743.005395 36.552593 BFGS: 287 09:40:16 -744.205793 36.971683 BFGS: 288 09:40:16 -745.403047 37.352015 BFGS: 289 09:40:16 -746.606553 37.748021 BFGS: 290 09:40:17 -747.807853 38.129341 BFGS: 291 09:40:17 -749.012833 38.502199 BFGS: 292 09:40:17 -750.217086 38.876822 BFGS: 293 09:40:17 -751.423347 39.234547 BFGS: 294 09:40:18 -752.628532 39.594982 BFGS: 295 09:40:18 -753.832967 39.938241 BFGS: 296 09:40:18 -755.035763 40.277921 BFGS: 297 09:40:19 -756.236112 40.604070 BFGS: 298 09:40:19 -757.435351 40.920244 BFGS: 299 09:40:20 -758.631890 41.231320 BFGS: 300 09:40:20 -759.827680 41.521678 BFGS: 301 09:40:21 -761.020270 41.813012 BFGS: 302 09:40:22 -762.212992 42.076962 BFGS: 303 09:40:23 -763.402579 42.350288 BFGS: 304 09:40:23 -764.592204 42.591403 BFGS: 305 09:40:23 -765.779293 42.841085 BFGS: 306 09:40:24 -766.965763 43.065686 BFGS: 307 09:40:24 -768.149227 43.285570 BFGS: 308 09:40:24 -769.331126 43.490119 BFGS: 309 09:40:25 -770.511450 43.679287 BFGS: 310 09:40:25 -771.689442 43.865575 BFGS: 311 09:40:25 -772.866539 44.024105 BFGS: 312 09:40:25 -774.041404 44.191215 BFGS: 313 09:40:25 -775.215027 44.321015 BFGS: 314 09:40:25 -776.386749 44.461927 BFGS: 315 09:40:25 -777.556308 44.571273 BFGS: 316 09:40:25 -778.723923 44.686632 BFGS: 317 09:40:25 -779.889514 44.775761 BFGS: 318 09:40:26 -781.054170 44.867847 BFGS: 319 09:40:26 -782.215981 44.940043 BFGS: 320 09:40:26 -783.377239 45.010063 BFGS: 321 09:40:26 -784.536297 45.158287 BFGS: 322 09:40:27 -785.695827 46.292404 BFGS: 323 09:40:27 -786.851883 47.364352 BFGS: 324 09:40:27 -788.009690 48.518848 BFGS: 325 09:40:27 -789.163304 49.573534 BFGS: 326 09:40:27 -790.319031 50.746909 BFGS: 327 09:40:28 -791.470890 51.787938 BFGS: 328 09:40:28 -792.624487 52.960266 BFGS: 329 09:40:28 -793.774756 53.999231 BFGS: 330 09:40:28 -794.925793 55.153755 BFGS: 331 09:40:29 -796.074185 56.206320 BFGS: 332 09:40:29 -797.222294 57.320745 BFGS: 333 09:40:29 -798.369344 58.399738 BFGS: 334 09:40:29 -799.515217 59.460318 BFGS: 335 09:40:30 -800.660569 60.560713 BFGS: 336 09:40:30 -801.803582 61.579953 BFGS: 337 09:40:30 -802.946775 62.672341 BFGS: 338 09:40:31 -804.088537 63.679368 BFGS: 339 09:40:32 -805.230479 64.737202 BFGS: 340 09:40:32 -806.371905 65.733181 BFGS: 341 09:40:33 -807.514567 66.757167 BFGS: 342 09:40:33 -808.655709 67.739611 BFGS: 343 09:40:34 -809.801045 68.728160 BFGS: 344 09:40:34 -810.941812 69.692494 BFGS: 345 09:40:35 -812.089009 70.645360 BFGS: 346 09:40:35 -813.231332 71.591167 BFGS: 347 09:40:35 -814.379653 72.515823 BFGS: 348 09:40:36 -815.525658 73.435152 BFGS: 349 09:40:36 -816.673511 74.331440 BFGS: 350 09:40:37 -817.819410 75.219377 BFGS: 351 09:40:37 -818.965041 76.082064 BFGS: 352 09:40:37 -820.108757 76.938397 BFGS: 353 09:40:38 -821.251685 77.767984 BFGS: 354 09:40:39 -822.392753 78.593075 BFGS: 355 09:40:39 -823.532420 79.388002 BFGS: 356 09:40:40 -824.669809 80.174886 BFGS: 357 09:40:40 -825.806170 80.935382 BFGS: 358 09:40:41 -826.941744 81.688815 BFGS: 359 09:40:41 -828.076074 82.404832 BFGS: 360 09:40:42 -829.209572 83.121939 BFGS: 361 09:40:43 -830.342087 83.785094 BFGS: 362 09:40:43 -831.475682 84.481802 BFGS: 363 09:40:44 -832.607243 85.076493 BFGS: 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10.208225 BFGS: 1298 09:44:32 -1639.781037 10.242510 BFGS: 1299 09:44:32 -1640.079433 10.308525 BFGS: 1300 09:44:32 -1640.353667 10.347934 BFGS: 1301 09:44:32 -1640.630781 10.411744 BFGS: 1302 09:44:32 -1640.897428 10.460573 BFGS: 1303 09:44:32 -1641.159950 10.523467 BFGS: 1304 09:44:33 -1641.427561 10.581516 BFGS: 1305 09:44:33 -1641.686605 10.643499 BFGS: 1306 09:44:33 -1641.967530 10.700494 BFGS: 1307 09:44:33 -1642.228554 10.754103 BFGS: 1308 09:44:33 -1642.547499 10.813577 BFGS: 1309 09:44:33 -1642.807542 10.849854 BFGS: 1310 09:44:33 -1643.182929 10.895158 BFGS: 1311 09:44:33 -1643.457955 10.907669 BFGS: 1312 09:44:33 -1643.869276 10.905687 BFGS: 1313 09:44:33 -1644.179569 10.868479 BFGS: 1314 09:44:33 -1644.636321 10.775743 BFGS: 1315 09:44:33 -1644.969892 10.661269 BFGS: 1316 09:44:33 -1645.429199 10.437836 BFGS: 1317 09:44:34 -1645.768422 10.229730 BFGS: 1318 09:44:34 -1646.164014 9.892346 BFGS: 1319 09:44:34 -1646.540658 9.549082 BFGS: 1320 09:44:34 -1646.934282 9.077258 BFGS: 1321 09:44:34 -1647.280842 8.666809 BFGS: 1322 09:44:34 -1647.594019 8.253341 BFGS: 1323 09:44:34 -1647.880297 7.912796 BFGS: 1324 09:44:34 -1648.150665 7.600084 BFGS: 1325 09:44:34 -1648.396335 7.356472 BFGS: 1326 09:44:34 -1648.625963 7.159527 BFGS: 1327 09:44:34 -1648.856124 7.000817 BFGS: 1328 09:44:34 -1649.082775 6.883117 BFGS: 1329 09:44:34 -1649.315577 6.794792 BFGS: 1330 09:44:34 -1649.560112 6.731379 BFGS: 1331 09:44:35 -1649.814708 6.688955 BFGS: 1332 09:44:35 -1650.089522 6.660268 BFGS: 1333 09:44:35 -1650.379338 6.647647 BFGS: 1334 09:44:35 -1650.690109 6.699775 BFGS: 1335 09:44:35 -1651.015250 6.957975 BFGS: 1336 09:44:35 -1651.359522 7.199262 BFGS: 1337 09:44:35 -1651.719517 7.381517 BFGS: 1338 09:44:35 -1652.089518 7.504439 BFGS: 1339 09:44:35 -1652.464044 7.504507 BFGS: 1340 09:44:35 -1652.821200 7.401572 BFGS: 1341 09:44:35 -1653.160160 7.143611 BFGS: 1342 09:44:35 -1653.433251 6.877420 BFGS: 1343 09:44:35 -1653.667615 6.511650 BFGS: 1344 09:44:36 -1653.809579 6.463991 BFGS: 1345 09:44:36 -1653.940023 6.455455 BFGS: 1346 09:44:36 -1654.015867 6.491997 BFGS: 1347 09:44:36 -1654.103208 6.553642 BFGS: 1348 09:44:36 -1654.182052 6.653156 BFGS: 1349 09:44:36 -1654.264367 6.722227 BFGS: 1350 09:44:36 -1654.371218 6.793495 BFGS: 1351 09:44:36 -1654.478941 6.807953 BFGS: 1352 09:44:36 -1654.587047 6.747944 BFGS: 1353 09:44:36 -1654.691213 6.788743 BFGS: 1354 09:44:36 -1654.800162 6.846380 BFGS: 1355 09:44:36 -1654.911206 6.877430 BFGS: 1356 09:44:36 -1655.022149 6.907981 BFGS: 1357 09:44:37 -1655.127735 6.847781 BFGS: 1358 09:44:37 -1655.208842 6.791740 BFGS: 1359 09:44:37 -1655.313498 6.510342 BFGS: 1360 09:44:37 -1655.437512 6.782020 BFGS: 1361 09:44:37 -1655.535935 6.811796 BFGS: 1362 09:44:37 -1655.640467 6.865892 BFGS: 1363 09:44:37 -1655.740476 6.566440 BFGS: 1364 09:44:37 -1655.878109 6.192361 BFGS: 1365 09:44:37 -1656.004571 5.652159 BFGS: 1366 09:44:37 -1656.106332 5.331657 BFGS: 1367 09:44:37 -1656.199529 5.140572 BFGS: 1368 09:44:37 -1656.274615 5.307641 BFGS: 1369 09:44:37 -1656.343239 5.464720 BFGS: 1370 09:44:37 -1656.408488 5.638064 BFGS: 1371 09:44:38 -1656.470508 5.805089 BFGS: 1372 09:44:38 -1656.526956 5.972897 BFGS: 1373 09:44:38 -1656.576777 6.123129 BFGS: 1374 09:44:38 -1656.624578 6.258764 BFGS: 1375 09:44:38 -1656.673400 6.376238 BFGS: 1376 09:44:38 -1656.725393 6.464217 BFGS: 1377 09:44:38 -1656.781211 6.520707 BFGS: 1378 09:44:38 -1656.841901 6.536504 BFGS: 1379 09:44:38 -1656.911224 6.525672 BFGS: 1380 09:44:38 -1656.995021 6.492009 BFGS: 1381 09:44:38 -1657.103046 6.445936 BFGS: 1382 09:44:38 -1657.245747 6.389534 BFGS: 1383 09:44:38 -1657.440373 6.330121 BFGS: 1384 09:44:38 -1657.697938 6.263412 BFGS: 1385 09:44:38 -1658.030343 6.191886 BFGS: 1386 09:44:39 -1658.434942 6.115446 BFGS: 1387 09:44:39 -1658.902292 6.028848 BFGS: 1388 09:44:39 -1659.411606 5.936733 BFGS: 1389 09:44:39 -1659.955108 5.924396 BFGS: 1390 09:44:39 -1660.520528 5.869162 BFGS: 1391 09:44:39 -1661.107154 5.770117 BFGS: 1392 09:44:39 -1661.709117 5.635277 BFGS: 1393 09:44:39 -1662.338350 5.455472 BFGS: 1394 09:44:39 -1662.992341 5.233893 BFGS: 1395 09:44:39 -1663.673759 5.195579 BFGS: 1396 09:44:39 -1664.390021 5.186527 BFGS: 1397 09:44:39 -1665.156070 5.153243 BFGS: 1398 09:44:39 -1665.972288 5.074273 BFGS: 1399 09:44:39 -1666.875580 4.942073 BFGS: 1400 09:44:39 -1667.861924 4.679980 BFGS: 1401 09:44:40 -1668.612739 4.358195 BFGS: 1402 09:44:40 -1669.053288 3.632332 BFGS: 1403 09:44:40 -1669.211533 3.550642 BFGS: 1404 09:44:40 -1669.406267 3.316050 BFGS: 1405 09:44:40 -1669.578829 3.111442 BFGS: 1406 09:44:40 -1669.703817 2.877956 BFGS: 1407 09:44:40 -1669.740066 2.859101 BFGS: 1408 09:44:40 -1669.764043 2.860001 BFGS: 1409 09:44:40 -1669.812200 2.904606 BFGS: 1410 09:44:40 -1669.838577 2.892509 BFGS: 1411 09:44:40 -1669.865948 2.880963 BFGS: 1412 09:44:40 -1669.877445 2.817615 BFGS: 1413 09:44:40 -1669.889460 2.872644 BFGS: 1414 09:44:40 -1669.897532 2.830508 BFGS: 1415 09:44:41 -1669.904999 2.760013 BFGS: 1416 09:44:41 -1669.911432 2.701477 BFGS: 1417 09:44:41 -1669.921327 2.633975 BFGS: 1418 09:44:41 -1669.934263 2.671538 BFGS: 1419 09:44:41 -1669.958501 2.798387 BFGS: 1420 09:44:41 -1669.993474 2.859111 BFGS: 1421 09:44:41 -1670.060490 2.946264 BFGS: 1422 09:44:41 -1670.183422 2.961371 BFGS: 1423 09:44:41 -1670.423020 2.944510 BFGS: 1424 09:44:41 -1670.715278 2.836842 BFGS: 1425 09:44:41 -1671.001061 2.609272 BFGS: 1426 09:44:41 -1671.268449 2.396436 BFGS: 1427 09:44:41 -1671.516613 2.180460 BFGS: 1428 09:44:41 -1671.746677 1.984444 BFGS: 1429 09:44:41 -1671.958608 1.800958 BFGS: 1430 09:44:42 -1672.154642 1.633226 BFGS: 1431 09:44:42 -1672.336095 1.476807 BFGS: 1432 09:44:42 -1672.501731 1.338424 BFGS: 1433 09:44:42 -1672.652838 1.283094 BFGS: 1434 09:44:42 -1672.789078 1.349798 BFGS: 1435 09:44:42 -1672.911488 1.423950 BFGS: 1436 09:44:42 -1673.019589 1.506693 BFGS: 1437 09:44:42 -1673.116781 1.606681 BFGS: 1438 09:44:42 -1673.205094 1.731329 BFGS: 1439 09:44:42 -1673.293798 1.898955 BFGS: 1440 09:44:42 -1673.389667 2.102577 BFGS: 1441 09:44:42 -1673.483257 2.292044 BFGS: 1442 09:44:42 -1673.615575 2.494979 BFGS: 1443 09:44:42 -1673.781098 2.719988 BFGS: 1444 09:44:42 -1673.977799 2.946135 BFGS: 1445 09:44:43 -1674.144962 3.223731 BFGS: 1446 09:44:43 -1674.364196 3.469592 BFGS: 1447 09:44:43 -1674.526780 3.625934 BFGS: 1448 09:44:43 -1674.650131 3.701635 BFGS: 1449 09:44:43 -1674.765208 3.757231 BFGS: 1450 09:44:43 -1674.875404 3.799017 BFGS: 1451 09:44:43 -1674.982968 3.833344 BFGS: 1452 09:44:43 -1675.088682 3.863230 BFGS: 1453 09:44:43 -1675.192984 3.890303 BFGS: 1454 09:44:43 -1675.295550 3.914881 BFGS: 1455 09:44:43 -1675.396651 3.938679 BFGS: 1456 09:44:43 -1675.496032 3.961271 BFGS: 1457 09:44:43 -1675.593320 3.985040 BFGS: 1458 09:44:43 -1675.688238 4.006373 BFGS: 1459 09:44:44 -1675.780166 4.030756 BFGS: 1460 09:44:44 -1675.868784 4.054747 BFGS: 1461 09:44:44 -1675.952994 4.079595 BFGS: 1462 09:44:44 -1676.032748 4.105883 BFGS: 1463 09:44:44 -1676.106450 4.135841 BFGS: 1464 09:44:44 -1676.174108 4.164951 BFGS: 1465 09:44:44 -1676.233928 4.199816 BFGS: 1466 09:44:44 -1676.285704 4.233149 BFGS: 1467 09:44:44 -1676.327708 4.277117 BFGS: 1468 09:44:44 -1676.358985 4.320070 BFGS: 1469 09:44:44 -1676.378657 4.377214 BFGS: 1470 09:44:44 -1676.389511 4.416483 BFGS: 1471 09:44:44 -1676.394352 4.458522 BFGS: 1472 09:44:44 -1676.397786 4.480318 BFGS: 1473 09:44:44 -1676.400584 4.500178 BFGS: 1474 09:44:45 -1676.403143 4.508031 BFGS: 1475 09:44:45 -1676.404835 4.509810 BFGS: 1476 09:44:45 -1676.407049 4.503972 BFGS: 1477 09:44:45 -1676.410792 4.497582 BFGS: 1478 09:44:45 -1676.419003 4.478307 BFGS: 1479 09:44:45 -1676.432590 4.452722 BFGS: 1480 09:44:45 -1676.452773 4.414001 BFGS: 1481 09:44:45 -1676.484951 4.369834 BFGS: 1482 09:44:45 -1676.529698 4.318621 BFGS: 1483 09:44:45 -1676.597698 4.257381 BFGS: 1484 09:44:45 -1676.702184 4.166762 BFGS: 1485 09:44:45 -1676.856116 4.039022 BFGS: 1486 09:44:45 -1677.078786 3.851711 BFGS: 1487 09:44:45 -1677.391832 3.582283 BFGS: 1488 09:44:45 -1677.841450 3.171642 BFGS: 1489 09:44:45 -1678.518092 2.741461 BFGS: 1490 09:44:45 -1679.119848 2.735582 BFGS: 1491 09:44:46 -1679.678144 2.506113 BFGS: 1492 09:44:46 -1680.085528 2.151597 BFGS: 1493 09:44:46 -1680.366357 1.770273 BFGS: 1494 09:44:46 -1680.572471 1.364281 BFGS: 1495 09:44:46 -1680.720083 1.007192 BFGS: 1496 09:44:46 -1680.800290 0.890965 BFGS: 1497 09:44:46 -1680.813989 0.858952 BFGS: 1498 09:44:46 -1680.816933 0.826458 BFGS: 1499 09:44:46 -1680.819388 0.822051 BFGS: 1500 09:44:46 -1680.820968 0.826353 BFGS: 1501 09:44:46 -1680.821648 0.826465 BFGS: 1502 09:44:46 -1680.822270 0.822416 BFGS: 1503 09:44:46 -1680.822588 0.814772 BFGS: 1504 09:44:46 -1680.822820 0.803763 BFGS: 1505 09:44:46 -1680.822923 0.797945 BFGS: 1506 09:44:47 -1680.823002 0.789293 BFGS: 1507 09:44:47 -1680.823018 0.788443 BFGS: 1508 09:44:47 -1680.823033 0.788401 BFGS: 1509 09:44:47 -1680.823039 0.788543 BFGS: 1510 09:44:47 -1680.823044 0.789054 BFGS: 1511 09:44:47 -1680.823046 0.788822 BFGS: 1512 09:44:47 -1680.823047 0.788740 BFGS: 1513 09:44:47 -1680.823048 0.788647 BFGS: 1514 09:44:47 -1680.823048 0.788642 BFGS: 1515 09:44:47 -1680.823048 0.788705 BFGS: 1516 09:44:47 -1680.823048 0.788836 BFGS: 1517 09:44:47 -1680.823048 0.788904 BFGS: 1518 09:44:47 -1680.823048 0.788989 BFGS: 1519 09:44:47 -1680.823048 0.789005 BFGS: 1520 09:44:47 -1680.823048 0.789022 BFGS: 1521 09:44:48 -1680.823048 0.789030 BFGS: 1522 09:44:48 -1680.823049 0.789049 BFGS: 1523 09:44:48 -1680.823049 0.789057 BFGS: 1524 09:44:48 -1680.823049 0.789078 BFGS: 1525 09:44:48 -1680.823049 0.789099 BFGS: 1526 09:44:49 -1680.823049 0.789134 BFGS: 1527 09:44:49 -1680.823049 0.789182 BFGS: 1528 09:44:49 -1680.823049 0.789257 BFGS: 1529 09:44:50 -1680.823049 0.789369 BFGS: 1530 09:44:50 -1680.823049 0.789540 BFGS: 1531 09:44:50 -1680.823049 0.789802 BFGS: 1532 09:44:50 -1680.823050 0.790206 BFGS: 1533 09:44:51 -1680.823053 0.790828 BFGS: 1534 09:44:51 -1680.823060 0.791784 BFGS: 1535 09:44:51 -1680.823077 0.793244 BFGS: 1536 09:44:52 -1680.823123 0.795443 BFGS: 1537 09:44:52 -1680.823241 0.798658 BFGS: 1538 09:44:52 -1680.823551 0.803981 BFGS: 1539 09:44:52 -1680.824290 0.807955 BFGS: 1540 09:44:53 -1680.826359 0.811078 BFGS: 1541 09:44:53 -1680.831579 0.804620 BFGS: 1542 09:44:53 -1680.844019 0.767335 BFGS: 1543 09:44:53 -1680.870063 0.653247 BFGS: 1544 09:44:54 -1680.910765 0.515002 BFGS: 1545 09:44:54 -1680.946991 0.334808 BFGS: 1546 09:44:54 -1680.960186 0.109672 BFGS: 1547 09:44:55 -1680.961803 0.016095 BFGS: 1548 09:44:55 -1680.961877 0.007365 BFGS: 1549 09:44:56 -1680.961882 0.004309 BFGS: 1550 09:44:56 -1680.961884 0.000938 BFGS: 1551 09:44:56 -1680.961884 0.000193 BFGS: 1552 09:44:56 -1680.961884 0.000083 BFGS: 1553 09:44:56 -1680.961884 0.000040 BFGS: 1554 09:44:56 -1680.961884 0.000009 BFGS: 1555 09:44:57 -1680.961884 0.000003 BFGS: 1556 09:44:57 -1680.961884 0.000001 BFGS: 1557 09:44:57 -1680.961884 0.000000 BFGS: 1558 09:44:57 -1680.961884 0.000000 BFGS: 1559 09:44:57 -1680.961884 0.000000 BFGS: 1560 09:44:57 -1680.961884 0.000000 BFGS: 1561 09:44:57 -1680.961884 0.000000 Minimization converged after 1561 steps. Maximum force component: 6.756997623913723e-09 eV/Angstrom Maximum stress component: 1.2482072724017623e-10 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([[10.064202607729964, -1.744784857004077e-16, -3.9486963320718265], [1.9173155189218228e-16, 8.011103126196568, 1.5865634198590193e-16], [-0.8567758132948805, 1.0050598924436868e-16, 7.932647562450251]]) forces = [[ 3.33412885e-09 6.42036347e-10 1.00540462e-09] [-3.33412885e-09 6.42036347e-10 -1.00540462e-09] [-3.33412885e-09 -6.42036347e-10 -1.00540462e-09] [ 3.33412885e-09 -6.42036347e-10 1.00540462e-09] [-2.27797029e-09 2.29675214e-09 -7.52441054e-10] [ 2.27797029e-09 2.29675214e-09 7.52441054e-10] [ 2.27797029e-09 -2.29675214e-09 7.52441054e-10] [-2.27797029e-09 -2.29675214e-09 -7.52441054e-10] [-6.64813871e-09 9.58816856e-10 -3.14945805e-09] [ 6.64813871e-09 9.58816856e-10 3.14945805e-09] [ 6.64813871e-09 -9.58816856e-10 3.14945805e-09] [-6.64813871e-09 -9.58816856e-10 -3.14945805e-09] [ 4.53046516e-10 -9.61184402e-10 -4.04483267e-09] [-4.53046516e-10 -9.61184402e-10 4.04483267e-09] [-4.53046516e-10 9.61184402e-10 4.04483267e-09] [ 4.53046516e-10 9.61184402e-10 -4.04483267e-09] [ 4.68155398e-11 1.06194329e-09 3.32744164e-09] [-4.68155398e-11 1.06194329e-09 -3.32744164e-09] [-4.68155398e-11 -1.06194329e-09 -3.32744164e-09] [ 4.68155398e-11 -1.06194329e-09 3.32744164e-09] [-1.71553452e-10 -2.79228011e-09 -2.60807747e-09] [ 1.71553452e-10 -2.79228011e-09 2.60807747e-09] [ 1.71553452e-10 2.79228011e-09 2.60807747e-09] [-1.71553452e-10 2.79228011e-09 -2.60807747e-09] [ 1.49171257e-10 -6.85830958e-10 -1.55624435e-10] [-1.49171257e-10 -6.85830958e-10 1.55624435e-10] [-1.49171257e-10 6.85830958e-10 1.55624435e-10] [ 1.49171257e-10 6.85830958e-10 -1.55624435e-10] [-9.91860257e-10 -4.12199918e-11 3.50389382e-09] [ 9.91860257e-10 -4.12199918e-11 -3.50389382e-09] [ 9.91860257e-10 4.12199918e-11 -3.50389382e-09] [-9.91860257e-10 4.12199918e-11 3.50389382e-09] [-3.29560633e-09 -9.19172199e-10 -1.15767661e-09] [ 3.29560633e-09 -9.19172199e-10 1.15767661e-09] [ 3.29560633e-09 9.19172199e-10 1.15767661e-09] [-3.29560633e-09 9.19172199e-10 -1.15767661e-09] [-6.75699762e-09 -3.12018301e-09 -2.48590716e-09] [ 6.75699762e-09 -3.12018301e-09 2.48590716e-09] [ 6.75699762e-09 3.12018301e-09 2.48590716e-09] [-6.75699762e-09 3.12018301e-09 -2.48590716e-09] [ 1.60114950e-09 -2.71092595e-09 4.72352074e-10] [-1.60114950e-09 -2.71092595e-09 -4.72352074e-10] [-1.60114950e-09 2.71092595e-09 -4.72352074e-10] [ 1.60114950e-09 2.71092595e-09 4.72352074e-10] [ 6.14618832e-09 2.61932820e-09 -3.59300731e-09] [-6.14618832e-09 2.61932820e-09 3.59300731e-09] [-6.14618832e-09 -2.61932820e-09 3.59300731e-09] [ 6.14618832e-09 -2.61932820e-09 -3.59300731e-09] [-1.20132641e-09 2.75530921e-09 -2.49583730e-09] [ 1.20132641e-09 2.75530921e-09 2.49583730e-09] [ 1.20132641e-09 -2.75530921e-09 2.49583730e-09] [-1.20132641e-09 -2.75530921e-09 -2.49583730e-09] [ 3.60294838e-11 -1.42605078e-09 -1.36768867e-09] [-3.60294838e-11 -1.42605078e-09 1.36768867e-09] [-3.60294838e-11 1.42605078e-09 1.36768867e-09] [ 3.60294838e-11 1.42605078e-09 -1.36768867e-09] [-2.98589688e-09 -3.99382385e-11 3.63164721e-09] [ 2.98589688e-09 -3.99382385e-11 -3.63164721e-09] [ 2.98589688e-09 3.99382385e-11 -3.63164721e-09] [-2.98589688e-09 3.99382385e-11 3.63164721e-09] [ 1.32482440e-09 -1.02108973e-09 6.00803967e-09] [-1.32482440e-09 -1.02108973e-09 -6.00803967e-09] [-1.32482440e-09 1.02108973e-09 -6.00803967e-09] [ 1.32482440e-09 1.02108973e-09 6.00803967e-09]] stress = [-1.24820727e-10 -3.21404127e-11 1.12099853e-10 1.37087657e-27 -1.08609691e-11 2.38066954e-27] energy per atom = -26.265029435699955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0