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 16:25:00 -323.515444 2.7551 BFGS: 1 16:25:00 -326.827774 4.2233 BFGS: 2 16:25:00 -327.597986 4.4900 BFGS: 3 16:25:00 -328.304941 4.6535 BFGS: 4 16:25:00 -329.006503 4.7797 BFGS: 5 16:25:00 -329.711227 4.8915 BFGS: 6 16:25:00 -330.419271 4.9979 BFGS: 7 16:25:00 -331.124253 5.1062 BFGS: 8 16:25:00 -331.836997 5.2081 BFGS: 9 16:25:00 -332.568848 5.3017 BFGS: 10 16:25:00 -333.329725 5.3867 BFGS: 11 16:25:00 -334.127350 5.4633 BFGS: 12 16:25:00 -334.967191 5.5336 BFGS: 13 16:25:01 -335.854139 5.5983 BFGS: 14 16:25:01 -336.791833 5.6605 BFGS: 15 16:25:01 -337.785126 5.7194 BFGS: 16 16:25:01 -338.838266 5.7786 BFGS: 17 16:25:01 -339.957778 5.8377 BFGS: 18 16:25:01 -341.150796 5.8994 BFGS: 19 16:25:01 -342.426348 5.9629 BFGS: 20 16:25:01 -343.795189 6.0297 BFGS: 21 16:25:01 -345.269841 6.1011 BFGS: 22 16:25:01 -346.864322 6.1789 BFGS: 23 16:25:01 -348.594499 6.2611 BFGS: 24 16:25:01 -350.476035 6.3515 BFGS: 25 16:25:01 -352.521697 6.4449 BFGS: 26 16:25:02 -354.739712 6.5384 BFGS: 27 16:25:02 -357.124183 6.6280 BFGS: 28 16:25:02 -359.641986 6.7026 BFGS: 29 16:25:02 -362.225266 6.7507 BFGS: 30 16:25:03 -364.773966 6.7831 BFGS: 31 16:25:03 -367.241229 6.7127 BFGS: 32 16:25:03 -369.871500 6.7823 BFGS: 33 16:25:03 -372.660708 6.8598 BFGS: 34 16:25:04 -375.628306 6.9479 BFGS: 35 16:25:04 -378.774560 7.0412 BFGS: 36 16:25:04 -382.090560 7.1371 BFGS: 37 16:25:04 -385.547597 7.2295 BFGS: 38 16:25:04 -389.085579 7.3140 BFGS: 39 16:25:05 -392.579576 7.4140 BFGS: 40 16:25:05 -395.758399 7.3849 BFGS: 41 16:25:05 -398.845978 7.4322 BFGS: 42 16:25:05 -402.038541 7.4934 BFGS: 43 16:25:05 -405.358712 7.5414 BFGS: 44 16:25:05 -408.865165 7.5850 BFGS: 45 16:25:06 -412.538579 7.6152 BFGS: 46 16:25:06 -416.435566 7.6435 BFGS: 47 16:25:06 -420.493944 7.6618 BFGS: 48 16:25:06 -424.704540 7.6759 BFGS: 49 16:25:06 -428.663064 7.6490 BFGS: 50 16:25:06 -432.506863 7.6135 BFGS: 51 16:25:06 -436.110117 7.5472 BFGS: 52 16:25:06 -439.379442 7.4708 BFGS: 53 16:25:06 -442.281079 7.3725 BFGS: 54 16:25:06 -444.946729 7.2876 BFGS: 55 16:25:06 -447.360223 7.1821 BFGS: 56 16:25:07 -449.713116 7.1176 BFGS: 57 16:25:07 -451.867588 7.0147 BFGS: 58 16:25:07 -454.006379 6.9524 BFGS: 59 16:25:07 -456.016568 6.8741 BFGS: 60 16:25:07 -457.982541 6.8119 BFGS: 61 16:25:07 -459.853361 6.7441 BFGS: 62 16:25:07 -461.684635 6.6813 BFGS: 63 16:25:08 -463.436749 6.6180 BFGS: 64 16:25:08 -465.138231 6.5510 BFGS: 65 16:25:08 -466.777573 6.4824 BFGS: 66 16:25:08 -468.366857 6.4120 BFGS: 67 16:25:08 -469.909111 6.3400 BFGS: 68 16:25:08 -471.412129 6.2677 BFGS: 69 16:25:08 -472.883309 6.1957 BFGS: 70 16:25:08 -474.329025 6.1240 BFGS: 71 16:25:08 -475.756127 6.0523 BFGS: 72 16:25:09 -477.167838 5.9802 BFGS: 73 16:25:09 -478.569831 5.9089 BFGS: 74 16:25:09 -479.962979 5.8372 BFGS: 75 16:25:09 -481.351781 5.7663 BFGS: 76 16:25:09 -482.734501 5.6921 BFGS: 77 16:25:09 -484.115972 5.6186 BFGS: 78 16:25:09 -485.493025 5.5435 BFGS: 79 16:25:09 -486.869230 5.4658 BFGS: 80 16:25:09 -488.242716 5.3851 BFGS: 81 16:25:10 -489.615449 5.3049 BFGS: 82 16:25:10 -490.984855 5.2224 BFGS: 83 16:25:10 -492.352837 5.1404 BFGS: 84 16:25:10 -493.717477 5.0957 BFGS: 85 16:25:10 -495.079791 5.0516 BFGS: 86 16:25:10 -496.438422 5.0069 BFGS: 87 16:25:10 -497.795535 4.9623 BFGS: 88 16:25:10 -499.147088 4.9190 BFGS: 89 16:25:10 -500.496775 4.8742 BFGS: 90 16:25:10 -501.840129 4.8278 BFGS: 91 16:25:10 -503.181337 4.7835 BFGS: 92 16:25:10 -504.515896 4.7388 BFGS: 93 16:25:10 -505.848951 4.6941 BFGS: 94 16:25:10 -507.176473 4.6487 BFGS: 95 16:25:10 -508.503839 4.6055 BFGS: 96 16:25:11 -509.828189 4.5632 BFGS: 97 16:25:11 -511.154906 4.5202 BFGS: 98 16:25:11 -512.481012 4.4776 BFGS: 99 16:25:11 -513.811323 4.4632 BFGS: 100 16:25:11 -515.143160 4.7336 BFGS: 101 16:25:11 -516.478496 5.0085 BFGS: 102 16:25:11 -517.814587 5.2842 BFGS: 103 16:25:11 -519.151129 5.5642 BFGS: 104 16:25:11 -520.487512 5.8428 BFGS: 105 16:25:11 -521.823281 6.1249 BFGS: 106 16:25:12 -523.158274 6.4060 BFGS: 107 16:25:12 -524.491818 6.6902 BFGS: 108 16:25:12 -525.824162 6.9685 BFGS: 109 16:25:12 -527.154097 7.2548 BFGS: 110 16:25:12 -528.483197 7.5260 BFGS: 111 16:25:12 -529.808582 7.8177 BFGS: 112 16:25:12 -531.134109 8.0726 BFGS: 113 16:25:12 -532.454798 8.3702 BFGS: 114 16:25:12 -533.776956 8.6133 BFGS: 115 16:25:12 -535.096006 8.8918 BFGS: 116 16:25:12 -536.415420 9.1392 BFGS: 117 16:25:12 -537.733805 9.4013 BFGS: 118 16:25:12 -539.051768 9.6431 BFGS: 119 16:25:13 -540.370271 9.8909 BFGS: 120 16:25:13 -541.688790 10.1247 BFGS: 121 16:25:13 -543.008122 10.3614 BFGS: 122 16:25:13 -544.327287 10.5820 BFGS: 123 16:25:13 -545.646374 10.8067 BFGS: 124 16:25:13 -546.965121 11.0154 BFGS: 125 16:25:13 -548.283379 11.2637 BFGS: 126 16:25:13 -549.601173 11.6576 BFGS: 127 16:25:13 -550.917471 12.0439 BFGS: 128 16:25:13 -552.232430 12.4388 BFGS: 129 16:25:13 -553.545096 12.8240 BFGS: 130 16:25:13 -554.855144 13.2168 BFGS: 131 16:25:14 -556.161109 13.5955 BFGS: 132 16:25:14 -557.464130 13.9835 BFGS: 133 16:25:14 -558.762629 14.3471 BFGS: 134 16:25:14 -560.058534 14.7332 BFGS: 135 16:25:14 -561.348574 15.0797 BFGS: 136 16:25:14 -562.636796 15.4671 BFGS: 137 16:25:14 -563.918773 15.7891 BFGS: 138 16:25:14 -565.199481 16.1794 BFGS: 139 16:25:14 -566.474572 16.4805 BFGS: 140 16:25:14 -567.747844 16.8538 BFGS: 141 16:25:15 -569.016631 17.1559 BFGS: 142 16:25:15 -570.282493 17.4963 BFGS: 143 16:25:15 -571.546520 17.7948 BFGS: 144 16:25:15 -572.808441 18.1057 BFGS: 145 16:25:15 -574.069138 18.3954 BFGS: 146 16:25:15 -575.328271 18.6788 BFGS: 147 16:25:15 -576.587381 18.9479 BFGS: 148 16:25:15 -577.845824 19.2051 BFGS: 149 16:25:15 -579.105150 19.4513 BFGS: 150 16:25:15 -580.364474 19.6808 BFGS: 151 16:25:15 -581.624806 19.9005 BFGS: 152 16:25:15 -582.886481 20.1018 BFGS: 153 16:25:15 -584.151205 20.2926 BFGS: 154 16:25:15 -585.418346 20.4672 BFGS: 155 16:25:16 -586.687946 20.6249 BFGS: 156 16:25:16 -587.960758 20.7682 BFGS: 157 16:25:16 -589.236582 20.8955 BFGS: 158 16:25:16 -590.516981 21.0095 BFGS: 159 16:25:16 -591.797007 21.1074 BFGS: 160 16:25:16 -593.075386 21.1915 BFGS: 161 16:25:16 -594.352617 21.2695 BFGS: 162 16:25:16 -595.628509 21.3267 BFGS: 163 16:25:16 -596.902912 21.3767 BFGS: 164 16:25:16 -598.176805 21.4154 BFGS: 165 16:25:16 -599.449136 21.4465 BFGS: 166 16:25:16 -600.719780 21.4670 BFGS: 167 16:25:16 -601.988187 21.4835 BFGS: 168 16:25:16 -603.254439 21.4854 BFGS: 169 16:25:16 -604.518440 21.4917 BFGS: 170 16:25:16 -605.780181 21.4773 BFGS: 171 16:25:16 -607.039358 21.4798 BFGS: 172 16:25:16 -608.295849 21.4478 BFGS: 173 16:25:16 -609.549680 21.4488 BFGS: 174 16:25:16 -610.801166 21.4124 BFGS: 175 16:25:16 -612.049857 21.3992 BFGS: 176 16:25:16 -613.296358 21.3731 BFGS: 177 16:25:16 -614.540929 21.3474 BFGS: 178 16:25:16 -615.783858 21.3296 BFGS: 179 16:25:16 -617.024844 21.2986 BFGS: 180 16:25:16 -618.265338 21.2897 BFGS: 181 16:25:16 -619.504564 21.2625 BFGS: 182 16:25:17 -620.742581 21.2547 BFGS: 183 16:25:17 -621.979439 21.2353 BFGS: 184 16:25:17 -623.215689 21.2322 BFGS: 185 16:25:17 -624.451185 21.2195 BFGS: 186 16:25:17 -625.686074 21.2205 BFGS: 187 16:25:17 -626.920498 21.2180 BFGS: 188 16:25:17 -628.154272 21.2234 BFGS: 189 16:25:17 -629.387253 21.2284 BFGS: 190 16:25:17 -630.619312 21.2422 BFGS: 191 16:25:17 -631.850859 21.2548 BFGS: 192 16:25:17 -633.081442 21.2757 BFGS: 193 16:25:17 -634.311016 21.2951 BFGS: 194 16:25:17 -635.539740 21.3256 BFGS: 195 16:25:17 -636.767471 21.3528 BFGS: 196 16:25:17 -637.994930 21.3926 BFGS: 197 16:25:17 -639.221038 21.4271 BFGS: 198 16:25:17 -640.447618 21.4768 BFGS: 199 16:25:17 -641.672807 21.5190 BFGS: 200 16:25:17 -642.899459 21.5744 BFGS: 201 16:25:17 -644.125682 21.6315 BFGS: 202 16:25:17 -645.351731 21.6940 BFGS: 203 16:25:17 -646.577106 21.7581 BFGS: 204 16:25:17 -647.802491 21.8259 BFGS: 205 16:25:17 -649.027617 21.8961 BFGS: 206 16:25:17 -650.252492 21.9698 BFGS: 207 16:25:17 -651.477406 22.0457 BFGS: 208 16:25:18 -652.701982 22.1224 BFGS: 209 16:25:18 -653.927211 22.2021 BFGS: 210 16:25:18 -655.151071 22.2789 BFGS: 211 16:25:18 -656.375720 22.3608 BFGS: 212 16:25:18 -657.599512 22.4393 BFGS: 213 16:25:18 -658.823706 22.5190 BFGS: 214 16:25:18 -660.046981 22.5986 BFGS: 215 16:25:18 -661.269838 22.6741 BFGS: 216 16:25:18 -662.490729 22.7470 BFGS: 217 16:25:18 -663.710630 22.8170 BFGS: 218 16:25:18 -664.927813 22.8818 BFGS: 219 16:25:18 -666.143420 22.9898 BFGS: 220 16:25:18 -667.355366 23.4070 BFGS: 221 16:25:18 -668.565429 23.7995 BFGS: 222 16:25:18 -669.770990 24.2098 BFGS: 223 16:25:18 -670.974502 24.5699 BFGS: 224 16:25:18 -672.172296 24.9713 BFGS: 225 16:25:18 -673.367146 25.2965 BFGS: 226 16:25:18 -674.555613 25.6752 BFGS: 227 16:25:18 -675.741114 25.9841 BFGS: 228 16:25:18 -676.921314 26.3259 BFGS: 229 16:25:18 -678.097703 26.6234 BFGS: 230 16:25:18 -679.269726 26.9285 BFGS: 231 16:25:18 -680.437892 27.2118 BFGS: 232 16:25:18 -681.602471 27.4816 BFGS: 233 16:25:18 -682.762601 27.7536 BFGS: 234 16:25:19 -683.919368 27.9842 BFGS: 235 16:25:19 -685.072315 28.2464 BFGS: 236 16:25:19 -686.221411 28.4474 BFGS: 237 16:25:19 -687.366125 28.6950 BFGS: 238 16:25:19 -688.505886 28.8698 BFGS: 239 16:25:19 -689.640787 29.0921 BFGS: 240 16:25:19 -690.771229 29.2492 BFGS: 241 16:25:19 -691.897149 29.4436 BFGS: 242 16:25:19 -693.018862 29.5897 BFGS: 243 16:25:19 -694.136127 29.7556 BFGS: 244 16:25:19 -695.249677 29.8946 BFGS: 245 16:25:19 -696.360142 30.0253 BFGS: 246 16:25:19 -697.467005 30.1694 BFGS: 247 16:25:19 -698.570987 30.2626 BFGS: 248 16:25:19 -699.672997 30.4062 BFGS: 249 16:25:19 -700.774983 30.4714 BFGS: 250 16:25:19 -701.875131 30.6052 BFGS: 251 16:25:19 -702.975995 30.6580 BFGS: 252 16:25:19 -704.075694 30.7684 BFGS: 253 16:25:19 -705.177658 30.8146 BFGS: 254 16:25:19 -706.278972 30.8971 BFGS: 255 16:25:19 -707.382216 30.9394 BFGS: 256 16:25:19 -708.486045 30.9984 BFGS: 257 16:25:19 -709.592333 31.0311 BFGS: 258 16:25:19 -710.699377 31.0702 BFGS: 259 16:25:20 -711.809384 31.0941 BFGS: 260 16:25:20 -712.920140 31.1157 BFGS: 261 16:25:20 -714.034005 31.1277 BFGS: 262 16:25:20 -715.149799 31.1361 BFGS: 263 16:25:20 -716.268003 31.1315 BFGS: 264 16:25:20 -717.389934 31.1352 BFGS: 265 16:25:20 -718.514011 31.1093 BFGS: 266 16:25:20 -719.642729 31.1075 BFGS: 267 16:25:20 -720.773196 31.0597 BFGS: 268 16:25:20 -721.910283 31.0518 BFGS: 269 16:25:20 -723.049615 30.9891 BFGS: 270 16:25:20 -724.195394 30.9687 BFGS: 271 16:25:20 -725.343659 30.8950 BFGS: 272 16:25:20 -726.498160 30.8524 BFGS: 273 16:25:20 -727.655269 30.9815 BFGS: 274 16:25:20 -728.818050 31.4255 BFGS: 275 16:25:20 -729.983694 31.8827 BFGS: 276 16:25:20 -731.153898 32.3183 BFGS: 277 16:25:20 -732.325867 32.7717 BFGS: 278 16:25:20 -733.502707 33.1937 BFGS: 279 16:25:20 -734.682048 33.6513 BFGS: 280 16:25:20 -735.864774 34.0535 BFGS: 281 16:25:20 -737.049858 34.5103 BFGS: 282 16:25:20 -738.236300 34.9074 BFGS: 283 16:25:21 -739.425591 35.3492 BFGS: 284 16:25:21 -740.616377 35.7405 BFGS: 285 16:25:21 -741.811301 36.1706 BFGS: 286 16:25:21 -743.005395 36.5526 BFGS: 287 16:25:21 -744.205793 36.9717 BFGS: 288 16:25:21 -745.403047 37.3520 BFGS: 289 16:25:21 -746.606553 37.7480 BFGS: 290 16:25:21 -747.807853 38.1293 BFGS: 291 16:25:21 -749.012833 38.5022 BFGS: 292 16:25:21 -750.217086 38.8768 BFGS: 293 16:25:21 -751.423347 39.2345 BFGS: 294 16:25:21 -752.628532 39.5950 BFGS: 295 16:25:21 -753.832967 39.9382 BFGS: 296 16:25:21 -755.035763 40.2779 BFGS: 297 16:25:21 -756.236112 40.6041 BFGS: 298 16:25:21 -757.435351 40.9202 BFGS: 299 16:25:21 -758.631890 41.2313 BFGS: 300 16:25:21 -759.827680 41.5217 BFGS: 301 16:25:21 -761.020270 41.8130 BFGS: 302 16:25:21 -762.212992 42.0770 BFGS: 303 16:25:21 -763.402579 42.3503 BFGS: 304 16:25:21 -764.592204 42.5914 BFGS: 305 16:25:21 -765.779293 42.8411 BFGS: 306 16:25:21 -766.965763 43.0657 BFGS: 307 16:25:21 -768.149227 43.2856 BFGS: 308 16:25:22 -769.331126 43.4901 BFGS: 309 16:25:22 -770.511450 43.6793 BFGS: 310 16:25:22 -771.689442 43.8656 BFGS: 311 16:25:22 -772.866539 44.0241 BFGS: 312 16:25:22 -774.041404 44.1912 BFGS: 313 16:25:22 -775.215027 44.3210 BFGS: 314 16:25:22 -776.386749 44.4619 BFGS: 315 16:25:22 -777.556308 44.5713 BFGS: 316 16:25:22 -778.723923 44.6866 BFGS: 317 16:25:22 -779.889514 44.7758 BFGS: 318 16:25:22 -781.054170 44.8678 BFGS: 319 16:25:22 -782.215981 44.9400 BFGS: 320 16:25:22 -783.377239 45.0101 BFGS: 321 16:25:22 -784.536297 45.1583 BFGS: 322 16:25:22 -785.695827 46.2924 BFGS: 323 16:25:22 -786.851883 47.3644 BFGS: 324 16:25:22 -788.009690 48.5188 BFGS: 325 16:25:22 -789.163304 49.5735 BFGS: 326 16:25:22 -790.319031 50.7469 BFGS: 327 16:25:22 -791.470890 51.7879 BFGS: 328 16:25:22 -792.624487 52.9603 BFGS: 329 16:25:22 -793.774756 53.9992 BFGS: 330 16:25:22 -794.925793 55.1538 BFGS: 331 16:25:22 -796.074185 56.2063 BFGS: 332 16:25:23 -797.222294 57.3207 BFGS: 333 16:25:23 -798.369344 58.3997 BFGS: 334 16:25:23 -799.515217 59.4603 BFGS: 335 16:25:23 -800.660569 60.5607 BFGS: 336 16:25:23 -801.803582 61.5800 BFGS: 337 16:25:23 -802.946775 62.6723 BFGS: 338 16:25:23 -804.088537 63.6794 BFGS: 339 16:25:23 -805.230479 64.7372 BFGS: 340 16:25:23 -806.371905 65.7332 BFGS: 341 16:25:23 -807.514567 66.7572 BFGS: 342 16:25:23 -808.655709 67.7396 BFGS: 343 16:25:23 -809.801045 68.7282 BFGS: 344 16:25:23 -810.941812 69.6925 BFGS: 345 16:25:23 -812.089009 70.6454 BFGS: 346 16:25:23 -813.231332 71.5912 BFGS: 347 16:25:23 -814.379653 72.5158 BFGS: 348 16:25:23 -815.525658 73.4352 BFGS: 349 16:25:23 -816.673511 74.3314 BFGS: 350 16:25:23 -817.819410 75.2194 BFGS: 351 16:25:23 -818.965041 76.0821 BFGS: 352 16:25:23 -820.108757 76.9384 BFGS: 353 16:25:23 -821.251685 77.7680 BFGS: 354 16:25:24 -822.392753 78.5931 BFGS: 355 16:25:24 -823.532420 79.3880 BFGS: 356 16:25:24 -824.669809 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3.1200 BFGS: 967 16:26:02 -1563.419063 3.0941 BFGS: 968 16:26:02 -1563.464007 3.0674 BFGS: 969 16:26:02 -1563.511778 3.0403 BFGS: 970 16:26:02 -1563.561942 3.0138 BFGS: 971 16:26:02 -1563.614791 2.9871 BFGS: 972 16:26:02 -1563.670077 2.9612 BFGS: 973 16:26:02 -1563.727816 2.9356 BFGS: 974 16:26:02 -1563.787615 2.9106 BFGS: 975 16:26:03 -1563.849621 2.8863 BFGS: 976 16:26:03 -1563.913537 2.8644 BFGS: 977 16:26:03 -1563.979327 2.8408 BFGS: 978 16:26:03 -1564.046960 2.8185 BFGS: 979 16:26:03 -1564.116144 2.7971 BFGS: 980 16:26:03 -1564.186890 2.7856 BFGS: 981 16:26:03 -1564.259243 2.7921 BFGS: 982 16:26:03 -1564.332633 2.7984 BFGS: 983 16:26:03 -1564.407556 2.8053 BFGS: 984 16:26:03 -1564.483550 2.8095 BFGS: 985 16:26:03 -1564.560934 2.8130 BFGS: 986 16:26:03 -1564.639211 2.8159 BFGS: 987 16:26:03 -1564.718745 2.8196 BFGS: 988 16:26:03 -1564.799038 2.8218 BFGS: 989 16:26:03 -1564.880230 2.8228 BFGS: 990 16:26:03 -1564.962605 2.8234 BFGS: 991 16:26:04 -1565.045549 2.8247 BFGS: 992 16:26:04 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7.5044 BFGS: 1339 16:26:24 -1652.464044 7.5045 BFGS: 1340 16:26:24 -1652.821200 7.4016 BFGS: 1341 16:26:24 -1653.160160 7.1436 BFGS: 1342 16:26:24 -1653.433251 6.8774 BFGS: 1343 16:26:24 -1653.667615 6.5117 BFGS: 1344 16:26:24 -1653.809579 6.4640 BFGS: 1345 16:26:24 -1653.940023 6.4555 BFGS: 1346 16:26:24 -1654.015867 6.4920 BFGS: 1347 16:26:25 -1654.103208 6.5536 BFGS: 1348 16:26:25 -1654.182052 6.6532 BFGS: 1349 16:26:25 -1654.264367 6.7222 BFGS: 1350 16:26:25 -1654.371218 6.7935 BFGS: 1351 16:26:25 -1654.478941 6.8080 BFGS: 1352 16:26:25 -1654.587047 6.7479 BFGS: 1353 16:26:25 -1654.691213 6.7887 BFGS: 1354 16:26:25 -1654.800162 6.8464 BFGS: 1355 16:26:25 -1654.911206 6.8774 BFGS: 1356 16:26:25 -1655.022149 6.9080 BFGS: 1357 16:26:25 -1655.127735 6.8478 BFGS: 1358 16:26:25 -1655.208842 6.7917 BFGS: 1359 16:26:25 -1655.313498 6.5103 BFGS: 1360 16:26:25 -1655.437512 6.7820 BFGS: 1361 16:26:25 -1655.535935 6.8118 BFGS: 1362 16:26:25 -1655.640467 6.8659 BFGS: 1363 16:26:26 -1655.740476 6.5664 BFGS: 1364 16:26:26 -1655.878109 6.1924 BFGS: 1365 16:26:26 -1656.004571 5.6522 BFGS: 1366 16:26:26 -1656.106332 5.3317 BFGS: 1367 16:26:26 -1656.199529 5.1406 BFGS: 1368 16:26:26 -1656.274615 5.3076 BFGS: 1369 16:26:26 -1656.343239 5.4647 BFGS: 1370 16:26:26 -1656.408488 5.6381 BFGS: 1371 16:26:26 -1656.470508 5.8051 BFGS: 1372 16:26:26 -1656.526956 5.9729 BFGS: 1373 16:26:26 -1656.576777 6.1231 BFGS: 1374 16:26:26 -1656.624578 6.2588 BFGS: 1375 16:26:26 -1656.673400 6.3762 BFGS: 1376 16:26:26 -1656.725393 6.4642 BFGS: 1377 16:26:26 -1656.781211 6.5207 BFGS: 1378 16:26:26 -1656.841901 6.5365 BFGS: 1379 16:26:27 -1656.911224 6.5257 BFGS: 1380 16:26:27 -1656.995021 6.4920 BFGS: 1381 16:26:27 -1657.103046 6.4459 BFGS: 1382 16:26:27 -1657.245747 6.3895 BFGS: 1383 16:26:27 -1657.440373 6.3301 BFGS: 1384 16:26:27 -1657.697938 6.2634 BFGS: 1385 16:26:27 -1658.030343 6.1919 BFGS: 1386 16:26:27 -1658.434942 6.1154 BFGS: 1387 16:26:27 -1658.902292 6.0288 BFGS: 1388 16:26:27 -1659.411606 5.9367 BFGS: 1389 16:26:27 -1659.955108 5.9244 BFGS: 1390 16:26:27 -1660.520528 5.8692 BFGS: 1391 16:26:27 -1661.107154 5.7701 BFGS: 1392 16:26:28 -1661.709117 5.6353 BFGS: 1393 16:26:28 -1662.338350 5.4555 BFGS: 1394 16:26:28 -1662.992341 5.2339 BFGS: 1395 16:26:28 -1663.673759 5.1956 BFGS: 1396 16:26:28 -1664.390021 5.1865 BFGS: 1397 16:26:28 -1665.156070 5.1532 BFGS: 1398 16:26:28 -1665.972288 5.0743 BFGS: 1399 16:26:28 -1666.875580 4.9421 BFGS: 1400 16:26:28 -1667.861924 4.6800 BFGS: 1401 16:26:28 -1668.612739 4.3582 BFGS: 1402 16:26:28 -1669.053288 3.6323 BFGS: 1403 16:26:28 -1669.211533 3.5506 BFGS: 1404 16:26:28 -1669.406267 3.3161 BFGS: 1405 16:26:28 -1669.578829 3.1114 BFGS: 1406 16:26:28 -1669.703817 2.8780 BFGS: 1407 16:26:29 -1669.740066 2.8591 BFGS: 1408 16:26:29 -1669.764043 2.8600 BFGS: 1409 16:26:29 -1669.812200 2.9046 BFGS: 1410 16:26:29 -1669.838577 2.8925 BFGS: 1411 16:26:29 -1669.865948 2.8810 BFGS: 1412 16:26:29 -1669.877445 2.8176 BFGS: 1413 16:26:29 -1669.889460 2.8726 BFGS: 1414 16:26:29 -1669.897532 2.8305 BFGS: 1415 16:26:29 -1669.904999 2.7600 BFGS: 1416 16:26:29 -1669.911432 2.7015 BFGS: 1417 16:26:29 -1669.921327 2.6340 BFGS: 1418 16:26:29 -1669.934263 2.6715 BFGS: 1419 16:26:29 -1669.958501 2.7984 BFGS: 1420 16:26:29 -1669.993474 2.8591 BFGS: 1421 16:26:30 -1670.060490 2.9463 BFGS: 1422 16:26:30 -1670.183422 2.9614 BFGS: 1423 16:26:30 -1670.423020 2.9445 BFGS: 1424 16:26:30 -1670.715278 2.8368 BFGS: 1425 16:26:30 -1671.001061 2.6093 BFGS: 1426 16:26:30 -1671.268449 2.3964 BFGS: 1427 16:26:30 -1671.516613 2.1805 BFGS: 1428 16:26:30 -1671.746677 1.9844 BFGS: 1429 16:26:30 -1671.958608 1.8010 BFGS: 1430 16:26:30 -1672.154642 1.6332 BFGS: 1431 16:26:30 -1672.336095 1.4768 BFGS: 1432 16:26:30 -1672.501731 1.3384 BFGS: 1433 16:26:30 -1672.652838 1.2831 BFGS: 1434 16:26:31 -1672.789078 1.3498 BFGS: 1435 16:26:31 -1672.911488 1.4239 BFGS: 1436 16:26:31 -1673.019589 1.5067 BFGS: 1437 16:26:31 -1673.116781 1.6067 BFGS: 1438 16:26:31 -1673.205094 1.7313 BFGS: 1439 16:26:31 -1673.293798 1.8990 BFGS: 1440 16:26:31 -1673.389667 2.1026 BFGS: 1441 16:26:31 -1673.483257 2.2920 BFGS: 1442 16:26:31 -1673.615575 2.4950 BFGS: 1443 16:26:31 -1673.781098 2.7200 BFGS: 1444 16:26:31 -1673.977799 2.9461 BFGS: 1445 16:26:31 -1674.144962 3.2237 BFGS: 1446 16:26:31 -1674.364196 3.4696 BFGS: 1447 16:26:31 -1674.526780 3.6259 BFGS: 1448 16:26:32 -1674.650131 3.7016 BFGS: 1449 16:26:32 -1674.765208 3.7572 BFGS: 1450 16:26:32 -1674.875404 3.7990 BFGS: 1451 16:26:32 -1674.982968 3.8333 BFGS: 1452 16:26:32 -1675.088682 3.8632 BFGS: 1453 16:26:32 -1675.192984 3.8903 BFGS: 1454 16:26:32 -1675.295550 3.9149 BFGS: 1455 16:26:32 -1675.396651 3.9387 BFGS: 1456 16:26:32 -1675.496032 3.9613 BFGS: 1457 16:26:32 -1675.593320 3.9850 BFGS: 1458 16:26:32 -1675.688238 4.0064 BFGS: 1459 16:26:32 -1675.780166 4.0308 BFGS: 1460 16:26:33 -1675.868784 4.0547 BFGS: 1461 16:26:33 -1675.952994 4.0796 BFGS: 1462 16:26:33 -1676.032748 4.1059 BFGS: 1463 16:26:33 -1676.106450 4.1358 BFGS: 1464 16:26:33 -1676.174108 4.1650 BFGS: 1465 16:26:33 -1676.233928 4.1998 BFGS: 1466 16:26:33 -1676.285704 4.2331 BFGS: 1467 16:26:33 -1676.327708 4.2771 BFGS: 1468 16:26:33 -1676.358985 4.3201 BFGS: 1469 16:26:33 -1676.378657 4.3772 BFGS: 1470 16:26:33 -1676.389511 4.4165 BFGS: 1471 16:26:33 -1676.394352 4.4585 BFGS: 1472 16:26:33 -1676.397786 4.4803 BFGS: 1473 16:26:34 -1676.400584 4.5002 BFGS: 1474 16:26:34 -1676.403143 4.5080 BFGS: 1475 16:26:34 -1676.404835 4.5098 BFGS: 1476 16:26:34 -1676.407049 4.5040 BFGS: 1477 16:26:34 -1676.410792 4.4976 BFGS: 1478 16:26:34 -1676.419003 4.4783 BFGS: 1479 16:26:34 -1676.432590 4.4527 BFGS: 1480 16:26:34 -1676.452773 4.4140 BFGS: 1481 16:26:34 -1676.484951 4.3698 BFGS: 1482 16:26:34 -1676.529698 4.3186 BFGS: 1483 16:26:34 -1676.597698 4.2574 BFGS: 1484 16:26:34 -1676.702184 4.1668 BFGS: 1485 16:26:34 -1676.856116 4.0390 BFGS: 1486 16:26:34 -1677.078786 3.8517 BFGS: 1487 16:26:35 -1677.391832 3.5823 BFGS: 1488 16:26:35 -1677.841450 3.1716 BFGS: 1489 16:26:35 -1678.518092 2.7415 BFGS: 1490 16:26:35 -1679.119848 2.7356 BFGS: 1491 16:26:35 -1679.678144 2.5061 BFGS: 1492 16:26:35 -1680.085528 2.1516 BFGS: 1493 16:26:35 -1680.366357 1.7703 BFGS: 1494 16:26:35 -1680.572471 1.3643 BFGS: 1495 16:26:35 -1680.720083 1.0072 BFGS: 1496 16:26:35 -1680.800290 0.8910 BFGS: 1497 16:26:35 -1680.813989 0.8590 BFGS: 1498 16:26:35 -1680.816933 0.8265 BFGS: 1499 16:26:36 -1680.819388 0.8221 BFGS: 1500 16:26:36 -1680.820968 0.8264 BFGS: 1501 16:26:36 -1680.821648 0.8265 BFGS: 1502 16:26:36 -1680.822270 0.8224 BFGS: 1503 16:26:36 -1680.822588 0.8148 BFGS: 1504 16:26:36 -1680.822820 0.8038 BFGS: 1505 16:26:36 -1680.822923 0.7979 BFGS: 1506 16:26:36 -1680.823002 0.7893 BFGS: 1507 16:26:36 -1680.823018 0.7884 BFGS: 1508 16:26:36 -1680.823033 0.7884 BFGS: 1509 16:26:36 -1680.823039 0.7885 BFGS: 1510 16:26:36 -1680.823044 0.7891 BFGS: 1511 16:26:36 -1680.823046 0.7888 BFGS: 1512 16:26:37 -1680.823047 0.7887 BFGS: 1513 16:26:37 -1680.823048 0.7886 BFGS: 1514 16:26:37 -1680.823048 0.7886 BFGS: 1515 16:26:37 -1680.823048 0.7887 BFGS: 1516 16:26:37 -1680.823048 0.7888 BFGS: 1517 16:26:37 -1680.823048 0.7889 BFGS: 1518 16:26:37 -1680.823048 0.7890 BFGS: 1519 16:26:37 -1680.823048 0.7890 BFGS: 1520 16:26:37 -1680.823048 0.7890 BFGS: 1521 16:26:37 -1680.823048 0.7890 BFGS: 1522 16:26:37 -1680.823049 0.7890 BFGS: 1523 16:26:37 -1680.823049 0.7891 BFGS: 1524 16:26:37 -1680.823049 0.7891 BFGS: 1525 16:26:37 -1680.823049 0.7891 BFGS: 1526 16:26:37 -1680.823049 0.7891 BFGS: 1527 16:26:38 -1680.823049 0.7892 BFGS: 1528 16:26:38 -1680.823049 0.7893 BFGS: 1529 16:26:38 -1680.823049 0.7894 BFGS: 1530 16:26:38 -1680.823049 0.7895 BFGS: 1531 16:26:38 -1680.823049 0.7898 BFGS: 1532 16:26:38 -1680.823050 0.7902 BFGS: 1533 16:26:38 -1680.823053 0.7908 BFGS: 1534 16:26:38 -1680.823060 0.7918 BFGS: 1535 16:26:38 -1680.823077 0.7932 BFGS: 1536 16:26:38 -1680.823123 0.7954 BFGS: 1537 16:26:38 -1680.823241 0.7987 BFGS: 1538 16:26:38 -1680.823551 0.8040 BFGS: 1539 16:26:38 -1680.824290 0.8080 BFGS: 1540 16:26:38 -1680.826359 0.8111 BFGS: 1541 16:26:38 -1680.831579 0.8046 BFGS: 1542 16:26:39 -1680.844019 0.7673 BFGS: 1543 16:26:39 -1680.870063 0.6532 BFGS: 1544 16:26:39 -1680.910765 0.5150 BFGS: 1545 16:26:39 -1680.946991 0.3348 BFGS: 1546 16:26:39 -1680.960186 0.1097 BFGS: 1547 16:26:39 -1680.961803 0.0161 BFGS: 1548 16:26:39 -1680.961877 0.0074 BFGS: 1549 16:26:39 -1680.961882 0.0043 BFGS: 1550 16:26:39 -1680.961884 0.0009 BFGS: 1551 16:26:39 -1680.961884 0.0002 BFGS: 1552 16:26:39 -1680.961884 0.0001 BFGS: 1553 16:26:39 -1680.961884 0.0000 BFGS: 1554 16:26:39 -1680.961884 0.0000 BFGS: 1555 16:26:39 -1680.961884 0.0000 BFGS: 1556 16:26:40 -1680.961884 0.0000 BFGS: 1557 16:26:40 -1680.961884 0.0000 BFGS: 1558 16:26:40 -1680.961884 0.0000 BFGS: 1559 16:26:40 -1680.961884 0.0000 BFGS: 1560 16:26:40 -1680.961884 0.0000 BFGS: 1561 16:26:40 -1680.961884 0.0000 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