element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:10:17 -577.047559 37.515687 BFGS: 1 17:10:17 -606.083891 36.104302 BFGS: 2 17:10:17 -615.090511 35.448371 BFGS: 3 17:10:17 -620.310619 34.902348 BFGS: 4 17:10:17 -623.891286 34.414192 BFGS: 5 17:10:17 -626.655938 33.946475 BFGS: 6 17:10:17 -629.036829 33.489702 BFGS: 7 17:10:17 -631.286424 33.035533 BFGS: 8 17:10:17 -633.527935 32.584797 BFGS: 9 17:10:17 -635.791800 32.140755 BFGS: 10 17:10:18 -638.062069 31.706501 BFGS: 11 17:10:18 -640.304799 31.284371 BFGS: 12 17:10:18 -642.482612 30.258089 BFGS: 13 17:10:18 -645.291555 29.845294 BFGS: 14 17:10:18 -647.837394 29.659125 BFGS: 15 17:10:18 -650.128431 29.540702 BFGS: 16 17:10:18 -652.178716 29.408775 BFGS: 17 17:10:18 -654.003176 29.264288 BFGS: 18 17:10:18 -655.618709 29.108188 BFGS: 19 17:10:18 -657.041442 28.941403 BFGS: 20 17:10:18 -658.287733 28.764784 BFGS: 21 17:10:18 -659.371684 28.579144 BFGS: 22 17:10:19 -660.305981 28.385216 BFGS: 23 17:10:19 -661.103031 28.183667 BFGS: 24 17:10:19 -661.772939 27.975117 BFGS: 25 17:10:19 -662.323836 27.760141 BFGS: 26 17:10:19 -662.764667 27.539272 BFGS: 27 17:10:19 -663.099791 26.516884 BFGS: 28 17:10:19 -663.769929 26.291195 BFGS: 29 17:10:20 -664.266907 26.065823 BFGS: 30 17:10:20 -664.614554 25.841313 BFGS: 31 17:10:20 -664.833021 25.618096 BFGS: 32 17:10:20 -664.938233 25.396500 BFGS: 33 17:10:20 -664.944811 25.176708 BFGS: 34 17:10:21 -664.864658 24.958919 BFGS: 35 17:10:21 -664.707847 24.743252 BFGS: 36 17:10:21 -664.483155 24.529799 BFGS: 37 17:10:21 -664.198488 24.318605 BFGS: 38 17:10:21 -663.859639 24.109725 BFGS: 39 17:10:21 -663.473566 23.903158 BFGS: 40 17:10:21 -663.044674 23.698927 BFGS: 41 17:10:21 -662.577879 23.497007 BFGS: 42 17:10:22 -662.076826 23.297392 BFGS: 43 17:10:22 -661.544844 23.100087 BFGS: 44 17:10:22 -660.986134 22.928919 BFGS: 45 17:10:22 -660.402580 22.788843 BFGS: 46 17:10:22 -659.796884 22.649861 BFGS: 47 17:10:22 -659.171830 22.511928 BFGS: 48 17:10:22 -658.529189 22.375013 BFGS: 49 17:10:22 -657.870112 22.239088 BFGS: 50 17:10:23 -657.197021 22.104107 BFGS: 51 17:10:23 -656.511265 22.794390 BFGS: 52 17:10:23 -655.715785 21.830743 BFGS: 53 17:10:24 -655.107328 21.696127 BFGS: 54 17:10:24 -654.469239 21.561940 BFGS: 55 17:10:24 -653.805664 21.428216 BFGS: 56 17:10:24 -653.121235 21.294968 BFGS: 57 17:10:25 -652.417982 21.162245 BFGS: 58 17:10:25 -651.698651 21.030062 BFGS: 59 17:10:25 -650.965600 20.898448 BFGS: 60 17:10:26 -650.220596 20.767417 BFGS: 61 17:10:26 -649.465087 20.636985 BFGS: 62 17:10:26 -648.700641 20.507165 BFGS: 63 17:10:27 -647.928147 20.377961 BFGS: 64 17:10:27 -647.149190 20.249381 BFGS: 65 17:10:27 -646.363397 20.121438 BFGS: 66 17:10:28 -645.573435 20.773121 BFGS: 67 17:10:28 -644.696677 19.863900 BFGS: 68 17:10:28 -643.960024 19.736383 BFGS: 69 17:10:29 -643.206042 19.609265 BFGS: 70 17:10:29 -642.438809 19.482574 BFGS: 71 17:10:29 -641.659602 19.356353 BFGS: 72 17:10:30 -640.870888 19.230619 BFGS: 73 17:10:30 -640.073511 19.105412 BFGS: 74 17:10:30 -639.268838 18.980736 BFGS: 75 17:10:31 -638.458932 19.473020 BFGS: 76 17:10:31 -637.582501 18.731083 BFGS: 77 17:10:32 -636.801910 18.607172 BFGS: 78 17:10:32 -636.009923 19.229234 BFGS: 79 17:10:32 -635.141732 19.101390 BFGS: 80 17:10:32 -634.270232 18.234337 BFGS: 81 17:10:33 -633.506068 18.111530 BFGS: 82 17:10:33 -632.725229 17.989166 BFGS: 83 17:10:33 -631.929711 17.203195 BFGS: 84 17:10:33 -631.217536 17.083384 BFGS: 85 17:10:33 -630.482831 16.963981 BFGS: 86 17:10:33 -629.730426 16.845032 BFGS: 87 17:10:34 -628.963633 16.726549 BFGS: 88 17:10:34 -628.184313 16.608590 BFGS: 89 17:10:34 -627.395210 16.491149 BFGS: 90 17:10:34 -626.597563 16.374230 BFGS: 91 17:10:35 -625.793216 16.257850 BFGS: 92 17:10:35 -624.983100 16.142005 BFGS: 93 17:10:36 -624.168153 16.026694 BFGS: 94 17:10:36 -623.348994 15.911908 BFGS: 95 17:10:36 -622.526249 15.797632 BFGS: 96 17:10:37 -621.700696 15.683855 BFGS: 97 17:10:37 -620.872317 15.570569 BFGS: 98 17:10:37 -620.042142 15.457736 BFGS: 99 17:10:37 -619.209798 15.345359 BFGS: 100 17:10:37 -618.375936 15.233394 BFGS: 101 17:10:37 -617.540992 15.121814 BFGS: 102 17:10:37 -616.704832 15.010603 BFGS: 103 17:10:37 -615.868149 14.899719 BFGS: 104 17:10:37 -615.030380 14.789154 BFGS: 105 17:10:38 -614.191942 14.678855 BFGS: 106 17:10:38 -613.352997 14.568807 BFGS: 107 17:10:38 -612.513565 14.458965 BFGS: 108 17:10:38 -611.674744 15.218426 BFGS: 109 17:10:39 -610.785891 14.240848 BFGS: 110 17:10:39 -609.983429 14.132023 BFGS: 111 17:10:39 -609.173343 14.023496 BFGS: 112 17:10:39 -608.357202 13.915241 BFGS: 113 17:10:39 -607.535859 13.807233 BFGS: 114 17:10:39 -606.709941 13.699450 BFGS: 115 17:10:39 -605.880237 13.591859 BFGS: 116 17:10:39 -605.047738 13.484430 BFGS: 117 17:10:39 -604.211813 13.377144 BFGS: 118 17:10:39 -603.373961 13.269967 BFGS: 119 17:10:39 -602.533619 13.162882 BFGS: 120 17:10:39 -601.691316 13.055870 BFGS: 121 17:10:39 -600.850409 12.949341 BFGS: 122 17:10:39 -600.011162 12.843285 BFGS: 123 17:10:39 -599.173349 12.737692 BFGS: 124 17:10:39 -598.337753 12.632556 BFGS: 125 17:10:40 -597.503932 12.527875 BFGS: 126 17:10:40 -596.672430 12.423644 BFGS: 127 17:10:40 -595.842586 12.319869 BFGS: 128 17:10:40 -595.015383 12.216537 BFGS: 129 17:10:40 -594.190256 12.113658 BFGS: 130 17:10:40 -593.367576 12.011230 BFGS: 131 17:10:40 -592.547137 11.909266 BFGS: 132 17:10:40 -591.729141 11.807766 BFGS: 133 17:10:40 -590.913456 11.706742 BFGS: 134 17:10:40 -590.100157 11.606203 BFGS: 135 17:10:40 -589.289382 11.506159 BFGS: 136 17:10:40 -588.480774 11.406627 BFGS: 137 17:10:40 -587.674646 11.307611 BFGS: 138 17:10:41 -586.871499 11.792866 BFGS: 139 17:10:41 -586.034907 11.113499 BFGS: 140 17:10:41 -585.238132 11.016533 BFGS: 141 17:10:41 -584.441072 10.920249 BFGS: 142 17:10:41 -583.644603 10.824642 BFGS: 143 17:10:41 -582.848709 10.751448 BFGS: 144 17:10:41 -582.054766 11.262413 BFGS: 145 17:10:41 -581.229439 10.614597 BFGS: 146 17:10:41 -580.439081 10.547130 BFGS: 147 17:10:41 -579.648707 10.480287 BFGS: 148 17:10:41 -578.858409 10.414065 BFGS: 149 17:10:41 -578.068697 10.348455 BFGS: 150 17:10:41 -577.279783 10.283455 BFGS: 151 17:10:42 -576.492801 10.782457 BFGS: 152 17:10:42 -575.677879 10.153565 BFGS: 153 17:10:42 -574.894667 10.089523 BFGS: 154 17:10:42 -574.111541 10.026030 BFGS: 155 17:10:42 -573.328609 9.963081 BFGS: 156 17:10:42 -572.546722 9.900677 BFGS: 157 17:10:42 -571.765977 9.838805 BFGS: 158 17:10:42 -570.986716 9.777462 BFGS: 159 17:10:42 -570.209114 9.716636 BFGS: 160 17:10:42 -569.433088 9.656323 BFGS: 161 17:10:42 -568.659240 9.596511 BFGS: 162 17:10:42 -567.888009 10.075498 BFGS: 163 17:10:42 -567.093074 9.476807 BFGS: 164 17:10:42 -566.325838 9.417754 BFGS: 165 17:10:42 -565.559697 9.359149 BFGS: 166 17:10:42 -564.795065 9.830043 BFGS: 167 17:10:42 -564.007764 9.241847 BFGS: 168 17:10:42 -563.246479 9.183983 BFGS: 169 17:10:43 -562.485348 9.126527 BFGS: 170 17:10:43 -561.726226 9.589413 BFGS: 171 17:10:43 -560.945415 9.011542 BFGS: 172 17:10:43 -560.189390 8.954834 BFGS: 173 17:10:43 -559.434042 9.411664 BFGS: 174 17:10:43 -558.658203 8.841339 BFGS: 175 17:10:43 -557.905762 8.785370 BFGS: 176 17:10:43 -557.153414 8.729752 BFGS: 177 17:10:43 -556.402200 8.674505 BFGS: 178 17:10:43 -555.651993 8.619618 BFGS: 179 17:10:43 -554.903272 8.565100 BFGS: 180 17:10:43 -554.156589 8.510952 BFGS: 181 17:10:43 -553.411608 8.457162 BFGS: 182 17:10:43 -552.668274 8.403733 BFGS: 183 17:10:43 -551.927383 8.350650 BFGS: 184 17:10:43 -551.188622 8.297917 BFGS: 185 17:10:43 -550.452213 8.245531 BFGS: 186 17:10:43 -549.717965 8.193478 BFGS: 187 17:10:43 -548.986197 8.141757 BFGS: 188 17:10:43 -548.256748 8.090361 BFGS: 189 17:10:43 -547.529778 8.039282 BFGS: 190 17:10:43 -546.805200 7.988514 BFGS: 191 17:10:43 -546.082888 7.938053 BFGS: 192 17:10:43 -545.363230 7.887892 BFGS: 193 17:10:43 -544.645723 7.838016 BFGS: 194 17:10:43 -543.931027 7.788439 BFGS: 195 17:10:43 -543.218923 7.739140 BFGS: 196 17:10:44 -542.509192 7.690121 BFGS: 197 17:10:44 -541.801932 7.641368 BFGS: 198 17:10:44 -541.097187 7.592875 BFGS: 199 17:10:44 -540.394929 7.544645 BFGS: 200 17:10:44 -539.695461 7.496665 BFGS: 201 17:10:44 -538.998466 7.448933 BFGS: 202 17:10:44 -538.303928 7.401438 BFGS: 203 17:10:44 -537.611953 7.354191 BFGS: 204 17:10:44 -536.923155 7.307202 BFGS: 205 17:10:44 -536.237360 7.260456 BFGS: 206 17:10:44 -535.554643 7.213956 BFGS: 207 17:10:45 -534.874710 7.167681 BFGS: 208 17:10:45 -534.197642 7.121629 BFGS: 209 17:10:45 -533.523405 7.075787 BFGS: 210 17:10:45 -532.852169 7.030151 BFGS: 211 17:10:45 -532.183578 6.984693 BFGS: 212 17:10:45 -531.517703 6.939435 BFGS: 213 17:10:45 -530.854579 6.894346 BFGS: 214 17:10:45 -530.194360 6.849426 BFGS: 215 17:10:45 -529.536714 6.804656 BFGS: 216 17:10:45 -528.881937 6.760038 BFGS: 217 17:10:45 -528.229837 6.715557 BFGS: 218 17:10:45 -527.580454 6.671205 BFGS: 219 17:10:45 -526.933815 6.626970 BFGS: 220 17:10:45 -526.289918 6.582844 BFGS: 221 17:10:45 -525.648652 6.538815 BFGS: 222 17:10:45 -525.010137 6.494870 BFGS: 223 17:10:45 -524.374433 6.451014 BFGS: 224 17:10:45 -523.741709 6.407237 BFGS: 225 17:10:45 -523.111866 6.363526 BFGS: 226 17:10:45 -522.484852 6.319870 BFGS: 227 17:10:45 -521.861026 6.276263 BFGS: 228 17:10:45 -521.240235 6.232700 BFGS: 229 17:10:45 -520.622614 6.189169 BFGS: 230 17:10:45 -520.008252 6.145665 BFGS: 231 17:10:45 -519.396875 6.102152 BFGS: 232 17:10:46 -518.789611 6.058707 BFGS: 233 17:10:46 -518.186446 6.015313 BFGS: 234 17:10:46 -517.587107 5.971948 BFGS: 235 17:10:46 -516.991910 5.929281 BFGS: 236 17:10:46 -516.401018 5.888870 BFGS: 237 17:10:46 -515.814054 5.848489 BFGS: 238 17:10:46 -515.232072 5.808151 BFGS: 239 17:10:46 -514.654719 5.767843 BFGS: 240 17:10:46 -514.082112 5.727559 BFGS: 241 17:10:46 -513.514321 5.687299 BFGS: 242 17:10:46 -512.951549 5.647055 BFGS: 243 17:10:46 -512.393699 5.606825 BFGS: 244 17:10:46 -511.841180 5.566609 BFGS: 245 17:10:46 -511.293976 5.526401 BFGS: 246 17:10:46 -510.752102 5.486204 BFGS: 247 17:10:46 -510.215705 5.446013 BFGS: 248 17:10:46 -509.684754 5.405834 BFGS: 249 17:10:46 -509.159388 5.365660 BFGS: 250 17:10:46 -508.639529 5.325499 BFGS: 251 17:10:46 -508.125264 5.285349 BFGS: 252 17:10:46 -507.616243 5.245210 BFGS: 253 17:10:46 -507.112975 5.205093 BFGS: 254 17:10:46 -506.615029 5.164969 BFGS: 255 17:10:46 -506.122508 5.124896 BFGS: 256 17:10:46 -505.635104 5.084823 BFGS: 257 17:10:46 -505.152748 5.044801 BFGS: 258 17:10:46 -504.675377 5.004815 BFGS: 259 17:10:46 -504.202285 4.870389 BFGS: 260 17:10:46 -503.737505 4.830826 BFGS: 261 17:10:46 -503.276815 4.791295 BFGS: 262 17:10:46 -502.820482 4.751877 BFGS: 263 17:10:46 -502.368703 4.712593 BFGS: 264 17:10:46 -501.920975 4.673454 BFGS: 265 17:10:47 -501.476767 4.634458 BFGS: 266 17:10:47 -501.036038 4.595660 BFGS: 267 17:10:47 -500.598172 4.557055 BFGS: 268 17:10:47 -500.162845 4.610817 BFGS: 269 17:10:47 -499.725914 4.480546 BFGS: 270 17:10:47 -499.293016 4.442616 BFGS: 271 17:10:47 -498.861173 4.404942 BFGS: 272 17:10:47 -498.429622 4.367541 BFGS: 273 17:10:47 -497.997998 4.421235 BFGS: 274 17:10:47 -497.562478 4.293689 BFGS: 275 17:10:47 -497.128215 4.257232 BFGS: 276 17:10:47 -496.691847 4.221089 BFGS: 277 17:10:47 -496.253029 4.185298 BFGS: 278 17:10:47 -495.811079 4.149883 BFGS: 279 17:10:47 -495.365513 4.114834 BFGS: 280 17:10:47 -494.915881 4.080174 BFGS: 281 17:10:47 -494.461960 4.045957 BFGS: 282 17:10:47 -494.003030 4.013846 BFGS: 283 17:10:47 -493.538552 3.995224 BFGS: 284 17:10:47 -493.068861 3.976685 BFGS: 285 17:10:47 -492.593379 3.958174 BFGS: 286 17:10:48 -492.111795 3.939666 BFGS: 287 17:10:48 -491.624254 3.921207 BFGS: 288 17:10:48 -491.130536 3.902774 BFGS: 289 17:10:48 -490.630572 3.971004 BFGS: 290 17:10:48 -490.122652 3.952307 BFGS: 291 17:10:48 -489.608697 3.933633 BFGS: 292 17:10:48 -489.088994 3.829283 BFGS: 293 17:10:48 -488.565178 3.810976 BFGS: 294 17:10:48 -488.036179 3.792700 BFGS: 295 17:10:48 -487.502367 3.774457 BFGS: 296 17:10:48 -486.964093 3.756247 BFGS: 297 17:10:48 -486.422132 3.822126 BFGS: 298 17:10:48 -485.874890 3.719908 BFGS: 299 17:10:48 -485.325900 3.701780 BFGS: 300 17:10:48 -484.774349 3.683693 BFGS: 301 17:10:48 -484.220526 3.665625 BFGS: 302 17:10:48 -483.665062 3.647634 BFGS: 303 17:10:48 -483.108126 3.559631 BFGS: 304 17:10:48 -482.551009 3.541800 BFGS: 305 17:10:48 -481.993377 3.524039 BFGS: 306 17:10:48 -481.435208 3.506337 BFGS: 307 17:10:48 -480.876786 3.488697 BFGS: 308 17:10:48 -480.318335 3.471119 BFGS: 309 17:10:48 -479.760002 3.453606 BFGS: 310 17:10:48 -479.202015 3.436161 BFGS: 311 17:10:48 -478.644519 3.418785 BFGS: 312 17:10:48 -478.087608 3.401480 BFGS: 313 17:10:48 -477.531430 3.384246 BFGS: 314 17:10:48 -476.976010 3.367085 BFGS: 315 17:10:48 -476.421457 3.350001 BFGS: 316 17:10:48 -475.867671 3.332968 BFGS: 317 17:10:48 -475.314950 3.316034 BFGS: 318 17:10:48 -474.763343 3.299179 BFGS: 319 17:10:48 -474.212766 3.282402 BFGS: 320 17:10:49 -473.663251 3.265702 BFGS: 321 17:10:49 -473.115178 3.341917 BFGS: 322 17:10:49 -472.564728 3.232442 BFGS: 323 17:10:49 -472.018399 3.307891 BFGS: 324 17:10:49 -471.469814 3.199311 BFGS: 325 17:10:49 -470.924955 3.182859 BFGS: 326 17:10:49 -470.381168 3.166501 BFGS: 327 17:10:49 -469.838623 3.240667 BFGS: 328 17:10:49 -469.293475 3.133947 BFGS: 329 17:10:49 -468.752298 3.117788 BFGS: 330 17:10:49 -468.211953 3.169966 BFGS: 331 17:10:49 -467.670232 3.085693 BFGS: 332 17:10:49 -467.131295 3.069762 BFGS: 333 17:10:49 -466.593325 3.141961 BFGS: 334 17:10:49 -466.052593 3.038081 BFGS: 335 17:10:49 -465.515508 3.022349 BFGS: 336 17:10:49 -464.978827 3.006706 BFGS: 337 17:10:49 -464.442525 2.991135 BFGS: 338 17:10:49 -463.906613 2.975633 BFGS: 339 17:10:49 -463.371560 3.045898 BFGS: 340 17:10:49 -462.833819 2.944823 BFGS: 341 17:10:49 -462.299150 2.929483 BFGS: 342 17:10:49 -461.764864 2.914245 BFGS: 343 17:10:49 -461.230735 2.899077 BFGS: 344 17:10:49 -460.696901 2.950939 BFGS: 345 17:10:50 -460.161420 2.868876 BFGS: 346 17:10:50 -459.628123 2.853865 BFGS: 347 17:10:50 -459.095212 2.921493 BFGS: 348 17:10:50 -458.559746 2.823972 BFGS: 349 17:10:50 -458.027363 2.890913 BFGS: 350 17:10:50 -457.492234 2.794231 BFGS: 351 17:10:50 -456.959552 2.779434 BFGS: 352 17:10:50 -456.426776 2.830743 BFGS: 353 17:10:50 -455.892423 2.749974 BFGS: 354 17:10:50 -455.359560 2.735310 BFGS: 355 17:10:50 -454.826511 2.720698 BFGS: 356 17:10:50 -454.295069 2.706181 BFGS: 357 17:10:50 -453.765460 2.691737 BFGS: 358 17:10:50 -453.237868 2.677417 BFGS: 359 17:10:50 -452.712235 2.663189 BFGS: 360 17:10:50 -452.188507 2.649051 BFGS: 361 17:10:50 -451.666742 2.634999 BFGS: 362 17:10:50 -451.146866 2.621033 BFGS: 363 17:10:50 -450.628863 2.607147 BFGS: 364 17:10:50 -450.112735 2.657765 BFGS: 365 17:10:50 -449.597858 2.579593 BFGS: 366 17:10:50 -449.087368 2.565956 BFGS: 367 17:10:50 -448.578640 2.552355 BFGS: 368 17:10:50 -448.071801 2.538872 BFGS: 369 17:10:50 -447.566727 2.525442 BFGS: 370 17:10:50 -447.063559 2.512100 BFGS: 371 17:10:50 -446.562466 2.572748 BFGS: 372 17:10:50 -446.061629 2.485576 BFGS: 373 17:10:51 -445.565993 2.406263 BFGS: 374 17:10:51 -445.074968 2.393541 BFGS: 375 17:10:51 -444.585594 2.380881 BFGS: 376 17:10:51 -444.097864 2.368279 BFGS: 377 17:10:51 -443.611806 2.355734 BFGS: 378 17:10:51 -443.127325 2.343242 BFGS: 379 17:10:51 -442.644458 2.410197 BFGS: 380 17:10:51 -442.162389 2.318371 BFGS: 381 17:10:51 -441.685374 2.384972 BFGS: 382 17:10:51 -441.208911 2.293696 BFGS: 383 17:10:51 -440.737412 2.281440 BFGS: 384 17:10:51 -440.267405 2.269227 BFGS: 385 17:10:51 -439.798919 2.257054 BFGS: 386 17:10:51 -439.331948 2.244916 BFGS: 387 17:10:51 -438.866396 2.232808 BFGS: 388 17:10:51 -438.402444 2.220739 BFGS: 389 17:10:51 -437.940125 2.270147 BFGS: 390 17:10:51 -437.478128 2.196656 BFGS: 391 17:10:51 -437.020439 2.184655 BFGS: 392 17:10:51 -436.564266 2.172676 BFGS: 393 17:10:51 -436.109562 2.160720 BFGS: 394 17:10:51 -435.656239 2.076757 BFGS: 395 17:10:51 -435.207961 2.136873 BFGS: 396 17:10:51 -434.759828 2.124940 BFGS: 397 17:10:51 -434.313026 1.979996 BFGS: 398 17:10:51 -433.874241 2.059828 BFGS: 399 17:10:51 -433.435129 1.956728 BFGS: 400 17:10:51 -433.001783 1.945092 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BFGS: 701 17:11:08 -354.831457 0.525944 BFGS: 702 17:11:08 -354.836498 0.531170 BFGS: 703 17:11:08 -354.841833 0.536395 BFGS: 704 17:11:08 -354.847511 0.541327 BFGS: 705 17:11:08 -354.853991 0.545972 BFGS: 706 17:11:08 -354.860865 0.550115 BFGS: 707 17:11:08 -354.868158 0.554131 BFGS: 708 17:11:08 -354.875810 0.557973 BFGS: 709 17:11:08 -354.883840 0.561622 BFGS: 710 17:11:08 -354.892547 0.565128 BFGS: 711 17:11:08 -354.901561 0.567762 BFGS: 712 17:11:09 -354.910704 0.570946 BFGS: 713 17:11:09 -354.920358 0.575042 BFGS: 714 17:11:09 -354.930249 0.580476 BFGS: 715 17:11:09 -354.940213 0.584390 BFGS: 716 17:11:09 -354.950435 0.588507 BFGS: 717 17:11:09 -354.960658 0.594453 BFGS: 718 17:11:09 -354.971076 0.598881 BFGS: 719 17:11:09 -354.981641 0.603533 BFGS: 720 17:11:10 -354.992393 0.608394 BFGS: 721 17:11:10 -355.003327 0.613494 BFGS: 722 17:11:10 -355.014520 0.618865 BFGS: 723 17:11:10 -355.026042 0.624593 BFGS: 724 17:11:10 -355.038099 0.630794 BFGS: 725 17:11:10 -355.050761 0.640382 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BFGS: 751 17:11:11 -355.043885 0.757805 BFGS: 752 17:11:11 -355.041043 0.748322 BFGS: 753 17:11:11 -355.040503 0.743146 BFGS: 754 17:11:11 -355.039392 0.736071 BFGS: 755 17:11:11 -355.037028 0.725883 BFGS: 756 17:11:11 -355.036971 0.719706 BFGS: 757 17:11:11 -355.036552 0.711495 BFGS: 758 17:11:11 -355.036187 0.702913 BFGS: 759 17:11:11 -355.035555 0.694027 BFGS: 760 17:11:12 -355.035862 0.685374 BFGS: 761 17:11:12 -355.035730 0.676125 BFGS: 762 17:11:12 -355.035367 0.666675 BFGS: 763 17:11:12 -355.035899 0.657199 BFGS: 764 17:11:12 -355.035902 0.647037 BFGS: 765 17:11:12 -355.035625 0.636666 BFGS: 766 17:11:12 -355.035906 0.626202 BFGS: 767 17:11:12 -355.036420 0.615279 BFGS: 768 17:11:12 -355.036301 0.603757 BFGS: 769 17:11:12 -355.035818 0.592037 BFGS: 770 17:11:12 -355.036005 0.580260 BFGS: 771 17:11:12 -355.035522 0.567888 BFGS: 772 17:11:12 -355.034843 0.555303 BFGS: 773 17:11:12 -355.033797 0.542505 BFGS: 774 17:11:12 -355.033185 0.529639 BFGS: 775 17:11:12 -355.031751 0.530612 BFGS: 776 17:11:12 -355.030622 0.550787 BFGS: 777 17:11:12 -355.028811 0.571281 BFGS: 778 17:11:13 -355.026677 0.592012 BFGS: 779 17:11:13 -355.024231 0.612969 BFGS: 780 17:11:13 -355.021463 0.634119 BFGS: 781 17:11:13 -355.018367 0.655418 BFGS: 782 17:11:13 -355.014954 0.676817 BFGS: 783 17:11:13 -355.011199 0.698268 BFGS: 784 17:11:13 -355.007125 0.719719 BFGS: 785 17:11:13 -355.002741 0.741119 BFGS: 786 17:11:13 -354.998135 0.762407 BFGS: 787 17:11:13 -354.993351 0.783804 BFGS: 788 17:11:13 -354.988186 0.805037 BFGS: 789 17:11:13 -354.982756 0.825718 BFGS: 790 17:11:13 -354.977097 0.846048 BFGS: 791 17:11:13 -354.971297 0.865998 BFGS: 792 17:11:13 -354.965406 0.885513 BFGS: 793 17:11:13 -354.959506 0.904540 BFGS: 794 17:11:14 -354.953670 0.923022 BFGS: 795 17:11:14 -354.947974 0.940904 BFGS: 796 17:11:14 -354.942518 0.958131 BFGS: 797 17:11:14 -354.937399 0.974646 BFGS: 798 17:11:14 -354.932709 0.990393 BFGS: 799 17:11:14 -354.928554 1.005320 BFGS: 800 17:11:14 -354.925393 1.019375 BFGS: 801 17:11:14 -354.922523 1.032977 BFGS: 802 17:11:14 -354.920188 1.045574 BFGS: 803 17:11:14 -354.919662 1.056635 BFGS: 804 17:11:14 -354.919256 1.067204 BFGS: 805 17:11:14 -354.920546 1.076138 BFGS: 806 17:11:15 -354.923023 1.084007 BFGS: 807 17:11:15 -354.926771 1.090768 BFGS: 808 17:11:15 -354.931891 1.096388 BFGS: 809 17:11:15 -354.938440 1.100846 BFGS: 810 17:11:15 -354.946480 1.104124 BFGS: 811 17:11:15 -354.956040 1.106214 BFGS: 812 17:11:15 -354.967174 1.107102 BFGS: 813 17:11:15 -354.979911 1.106783 BFGS: 814 17:11:15 -354.994624 1.105255 BFGS: 815 17:11:15 -355.010007 1.103089 BFGS: 816 17:11:15 -355.027747 1.099023 BFGS: 817 17:11:15 -355.047434 1.093802 BFGS: 818 17:11:15 -355.068154 1.087978 BFGS: 819 17:11:15 -355.090591 1.080843 BFGS: 820 17:11:15 -355.114712 1.072447 BFGS: 821 17:11:15 -355.140504 1.062813 BFGS: 822 17:11:15 -355.167697 1.051983 BFGS: 823 17:11:16 -355.195694 1.041298 BFGS: 824 17:11:16 -355.225055 1.029388 BFGS: 825 17:11:16 -355.255916 1.015229 BFGS: 826 17:11:16 -355.287664 1.000357 BFGS: 827 17:11:16 -355.320301 0.984681 BFGS: 828 17:11:16 -355.353791 0.968181 BFGS: 829 17:11:16 -355.388104 0.950868 BFGS: 830 17:11:16 -355.423172 0.932765 BFGS: 831 17:11:16 -355.458932 0.913884 BFGS: 832 17:11:16 -355.495264 0.895503 BFGS: 833 17:11:16 -355.532536 0.874758 BFGS: 834 17:11:16 -355.570534 0.852464 BFGS: 835 17:11:16 -355.608521 0.830863 BFGS: 836 17:11:16 -355.647298 0.807520 BFGS: 837 17:11:16 -355.686347 0.783741 BFGS: 838 17:11:16 -355.725317 0.760509 BFGS: 839 17:11:16 -355.764626 0.736581 BFGS: 840 17:11:16 -355.804125 0.712111 BFGS: 841 17:11:16 -355.844145 0.686120 BFGS: 842 17:11:16 -355.884197 0.659902 BFGS: 843 17:11:16 -355.924280 0.633382 BFGS: 844 17:11:16 -355.964391 0.606547 BFGS: 845 17:11:16 -356.004502 0.579420 BFGS: 846 17:11:16 -356.044565 0.577035 BFGS: 847 17:11:16 -356.084728 0.591121 BFGS: 848 17:11:16 -356.123397 0.604680 BFGS: 849 17:11:16 -356.163794 0.619867 BFGS: 850 17:11:16 -356.203242 0.633890 BFGS: 851 17:11:16 -356.243035 0.648881 BFGS: 852 17:11:16 -356.282632 0.663640 BFGS: 853 17:11:16 -356.322073 0.678291 BFGS: 854 17:11:16 -356.361366 0.692854 BFGS: 855 17:11:16 -356.400843 0.707322 BFGS: 856 17:11:16 -356.439527 0.720878 BFGS: 857 17:11:16 -356.478474 0.735485 BFGS: 858 17:11:16 -356.517372 0.749713 BFGS: 859 17:11:16 -356.556181 0.763737 BFGS: 860 17:11:16 -356.594952 0.777565 BFGS: 861 17:11:16 -356.633698 0.791187 BFGS: 862 17:11:16 -356.672458 0.804586 BFGS: 863 17:11:16 -356.711869 0.817678 BFGS: 864 17:11:16 -356.750349 0.829236 BFGS: 865 17:11:16 -356.789412 0.842363 BFGS: 866 17:11:16 -356.828667 0.854911 BFGS: 867 17:11:16 -356.868575 0.867059 BFGS: 868 17:11:16 -356.908227 0.877932 BFGS: 869 17:11:16 -356.948835 0.889560 BFGS: 870 17:11:16 -356.990568 0.899684 BFGS: 871 17:11:16 -357.031113 0.908472 BFGS: 872 17:11:16 -357.073296 0.921667 BFGS: 873 17:11:16 -357.112208 0.933783 BFGS: 874 17:11:16 -357.149737 0.954175 BFGS: 875 17:11:16 -357.187737 0.975139 BFGS: 876 17:11:16 -357.243964 0.985733 BFGS: 877 17:11:16 -357.302478 0.994855 BFGS: 878 17:11:16 -357.361198 1.000791 BFGS: 879 17:11:16 -357.424754 1.004458 BFGS: 880 17:11:16 -357.490730 1.004919 BFGS: 881 17:11:16 -357.554606 1.003437 BFGS: 882 17:11:16 -357.618339 1.000804 BFGS: 883 17:11:16 -357.686050 0.996553 BFGS: 884 17:11:16 -357.753136 0.989693 BFGS: 885 17:11:16 -357.823620 0.981173 BFGS: 886 17:11:17 -357.896914 0.969766 BFGS: 887 17:11:17 -357.971018 0.956352 BFGS: 888 17:11:17 -358.040119 0.941933 BFGS: 889 17:11:17 -358.118149 0.925143 BFGS: 890 17:11:17 -358.202645 0.902044 BFGS: 891 17:11:17 -358.288903 0.891467 BFGS: 892 17:11:17 -358.375833 0.893196 BFGS: 893 17:11:17 -358.463362 0.890961 BFGS: 894 17:11:17 -358.551857 0.884644 BFGS: 895 17:11:17 -358.641565 0.874015 BFGS: 896 17:11:17 -358.733755 0.858904 BFGS: 897 17:11:17 -358.821776 0.839255 BFGS: 898 17:11:17 -358.911924 0.814453 BFGS: 899 17:11:17 -359.000366 0.784077 BFGS: 900 17:11:17 -359.098209 0.745739 BFGS: 901 17:11:17 -359.196034 0.703722 BFGS: 902 17:11:17 -359.287638 0.659047 BFGS: 903 17:11:17 -359.379199 0.608841 BFGS: 904 17:11:17 -359.467013 0.553405 BFGS: 905 17:11:17 -359.557292 0.492081 BFGS: 906 17:11:17 -359.637292 0.424556 BFGS: 907 17:11:17 -359.722379 0.353566 BFGS: 908 17:11:17 -359.794639 0.260115 BFGS: 909 17:11:18 -359.881106 0.193373 BFGS: 910 17:11:18 -359.946535 0.139779 BFGS: 911 17:11:18 -359.988195 0.159315 BFGS: 912 17:11:18 -360.032597 0.167711 BFGS: 913 17:11:18 -360.070985 0.178310 BFGS: 914 17:11:18 -360.105809 0.184408 BFGS: 915 17:11:18 -360.138214 0.187293 BFGS: 916 17:11:18 -360.169026 0.187928 BFGS: 917 17:11:18 -360.198792 0.186991 BFGS: 918 17:11:18 -360.227928 0.184974 BFGS: 919 17:11:18 -360.256732 0.182230 BFGS: 920 17:11:18 -360.285423 0.179013 BFGS: 921 17:11:18 -360.314192 0.175511 BFGS: 922 17:11:18 -360.345870 0.171813 BFGS: 923 17:11:18 -360.364584 0.161900 BFGS: 924 17:11:18 -360.390611 0.160737 BFGS: 925 17:11:18 -360.417113 0.159529 BFGS: 926 17:11:18 -360.444164 0.158226 BFGS: 927 17:11:18 -360.471805 0.156820 BFGS: 928 17:11:18 -360.500107 0.155311 BFGS: 929 17:11:19 -360.529118 0.153690 BFGS: 930 17:11:19 -360.558928 0.151946 BFGS: 931 17:11:19 -360.588875 0.150117 BFGS: 932 17:11:19 -360.622312 0.148141 BFGS: 933 17:11:19 -360.645637 0.141857 BFGS: 934 17:11:19 -360.669305 0.132294 BFGS: 935 17:11:19 -360.690562 0.121133 BFGS: 936 17:11:19 -360.709272 0.108569 BFGS: 937 17:11:19 -360.725527 0.102979 BFGS: 938 17:11:19 -360.739865 0.120944 BFGS: 939 17:11:19 -360.752995 0.140838 BFGS: 940 17:11:19 -360.765560 0.161216 BFGS: 941 17:11:19 -360.777869 0.180123 BFGS: 942 17:11:19 -360.787636 0.189920 BFGS: 943 17:11:19 -360.796206 0.189109 BFGS: 944 17:11:19 -360.807627 0.175582 BFGS: 945 17:11:19 -360.802787 0.151800 BFGS: 946 17:11:19 -360.802160 0.129966 BFGS: 947 17:11:19 -360.797023 0.146960 BFGS: 948 17:11:19 -360.790419 0.157305 BFGS: 949 17:11:19 -360.784490 0.154775 BFGS: 950 17:11:19 -360.780031 0.146983 BFGS: 951 17:11:19 -360.766781 0.147596 BFGS: 952 17:11:19 -360.756444 0.140776 BFGS: 953 17:11:19 -360.742962 0.134132 BFGS: 954 17:11:19 -360.729065 0.129335 BFGS: 955 17:11:19 -360.712804 0.126036 BFGS: 956 17:11:19 -360.693626 0.125473 BFGS: 957 17:11:20 -360.684576 0.128133 BFGS: 958 17:11:20 -360.664561 0.133230 BFGS: 959 17:11:20 -360.663349 0.133724 BFGS: 960 17:11:20 -360.663588 0.131793 BFGS: 961 17:11:20 -360.664598 0.128474 BFGS: 962 17:11:20 -360.666185 0.122870 BFGS: 963 17:11:20 -360.668049 0.114753 BFGS: 964 17:11:20 -360.670181 0.103743 BFGS: 965 17:11:20 -360.672553 0.089115 BFGS: 966 17:11:20 -360.675141 0.069431 BFGS: 967 17:11:20 -360.679455 0.054286 BFGS: 968 17:11:20 -360.668842 0.045017 BFGS: 969 17:11:20 -360.674971 0.038397 BFGS: 970 17:11:20 -360.685026 0.035748 BFGS: 971 17:11:20 -360.692562 0.036298 BFGS: 972 17:11:20 -360.699610 0.037297 BFGS: 973 17:11:20 -360.706748 0.038002 BFGS: 974 17:11:20 -360.713788 0.038212 BFGS: 975 17:11:20 -360.722455 0.077615 BFGS: 976 17:11:20 -360.712774 0.037680 BFGS: 977 17:11:20 -360.713477 0.037434 BFGS: 978 17:11:20 -360.718735 0.077597 BFGS: 979 17:11:20 -360.713904 0.037019 BFGS: 980 17:11:20 -360.713289 0.036511 BFGS: 981 17:11:20 -360.696393 0.034659 BFGS: 982 17:11:20 -360.674150 0.034370 BFGS: 983 17:11:20 -360.644949 0.051412 BFGS: 984 17:11:20 -360.635053 0.065142 BFGS: 985 17:11:21 -360.634444 0.067125 BFGS: 986 17:11:21 -360.634497 0.068401 BFGS: 987 17:11:21 -360.634133 0.069775 BFGS: 988 17:11:21 -360.633240 0.072205 BFGS: 989 17:11:21 -360.632872 0.072961 BFGS: 990 17:11:21 -360.630666 0.076666 BFGS: 991 17:11:21 -360.627731 0.080129 BFGS: 992 17:11:21 -360.618743 0.087329 BFGS: 993 17:11:21 -360.598661 0.097516 BFGS: 994 17:11:21 -360.548048 0.112657 BFGS: 995 17:11:21 -360.432393 0.129709 BFGS: 996 17:11:21 -360.216903 0.136181 BFGS: 997 17:11:21 -359.992147 0.137028 BFGS: 998 17:11:21 -359.903669 0.105958 BFGS: 999 17:11:21 -359.739470 0.058543 BFGS: 1000 17:11:21 -359.550062 0.052364 BFGS: 1001 17:11:21 -359.500004 0.027718 BFGS: 1002 17:11:21 -359.532765 0.032287 BFGS: 1003 17:11:21 -359.590337 0.042336 BFGS: 1004 17:11:21 -359.658392 0.044232 BFGS: 1005 17:11:21 -359.704729 0.039830 BFGS: 1006 17:11:21 -359.749497 0.046888 BFGS: 1007 17:11:21 -359.709219 0.027735 BFGS: 1008 17:11:21 -359.713215 0.031387 BFGS: 1009 17:11:21 -359.723505 0.034003 BFGS: 1010 17:11:21 -359.741151 0.035145 BFGS: 1011 17:11:21 -359.761691 0.057323 BFGS: 1012 17:11:21 -359.745962 0.057171 BFGS: 1013 17:11:21 -359.604301 0.026700 BFGS: 1014 17:11:21 -359.643733 0.030500 BFGS: 1015 17:11:22 -359.755287 0.034783 BFGS: 1016 17:11:22 -359.762641 0.033584 BFGS: 1017 17:11:22 -359.770559 0.031213 BFGS: 1018 17:11:22 -359.772989 0.030533 BFGS: 1019 17:11:22 -359.786460 0.027553 BFGS: 1020 17:11:22 -359.813162 0.060595 BFGS: 1021 17:11:22 -359.786329 0.025890 BFGS: 1022 17:11:22 -359.783085 0.024658 BFGS: 1023 17:11:22 -359.782506 0.025977 BFGS: 1024 17:11:22 -359.788537 0.031456 BFGS: 1025 17:11:22 -359.801106 0.029973 BFGS: 1026 17:11:22 -359.842931 0.025701 BFGS: 1027 17:11:22 -359.933375 0.023142 BFGS: 1028 17:11:22 -360.186782 0.021300 BFGS: 1029 17:11:22 -360.490881 0.018245 BFGS: 1030 17:11:22 -360.737692 0.015359 BFGS: 1031 17:11:22 -360.955323 0.014662 BFGS: 1032 17:11:22 -361.154489 0.012719 BFGS: 1033 17:11:22 -361.344527 0.079113 BFGS: 1034 17:11:22 -361.184898 0.075797 BFGS: 1035 17:11:22 -360.862286 0.018725 BFGS: 1036 17:11:22 -360.923739 0.015494 BFGS: 1037 17:11:22 -361.109980 0.008577 BFGS: 1038 17:11:22 -361.267825 0.007119 BFGS: 1039 17:11:22 -361.510401 0.080223 BFGS: 1040 17:11:22 -361.293290 0.064476 BFGS: 1041 17:11:22 -361.008406 0.012042 BFGS: 1042 17:11:22 -361.056384 0.011503 BFGS: 1043 17:11:22 -361.295675 0.064070 BFGS: 1044 17:11:22 -361.094893 0.011201 BFGS: 1045 17:11:22 -361.129321 0.074301 BFGS: 1046 17:11:22 -361.099096 0.011232 BFGS: 1047 17:11:22 -361.102698 0.011214 BFGS: 1048 17:11:23 -361.320805 0.009306 BFGS: 1049 17:11:23 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0.000012 BFGS: 9980 17:14:19 -361.669536 0.000012 BFGS: 9981 17:14:19 -361.669535 0.000012 BFGS: 9982 17:14:19 -361.669536 0.000012 BFGS: 9983 17:14:19 -361.669536 0.000012 BFGS: 9984 17:14:19 -361.669535 0.000012 BFGS: 9985 17:14:19 -361.669535 0.000012 BFGS: 9986 17:14:19 -361.669535 0.000012 BFGS: 9987 17:14:19 -361.669535 0.000012 BFGS: 9988 17:14:19 -361.669535 0.000012 BFGS: 9989 17:14:19 -361.669535 0.000012 BFGS: 9990 17:14:19 -361.669535 0.000012 BFGS: 9991 17:14:19 -361.669536 0.000012 BFGS: 9992 17:14:19 -361.673250 0.081741 BFGS: 9993 17:14:19 -361.669535 0.000012 BFGS: 9994 17:14:19 -361.669535 0.000012 BFGS: 9995 17:14:19 -361.673250 0.081741 BFGS: 9996 17:14:19 -361.673250 0.081741 BFGS: 9997 17:14:19 -361.671428 0.068253 BFGS: 9998 17:14:19 -361.669536 0.000011 BFGS: 9999 17:14:19 -361.669536 0.000012 BFGS: 10000 17:14:19 -361.669535 0.000012 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.638199573427698e-08 eV/Angstrom Maximum stress component: 1.189377597846546e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.50000001e-01 8.75000001e-01 7.50000000e-01] [7.49999999e-01 1.24999999e-01 2.50000000e-01] [2.49999999e-01 3.75000001e-01 7.50000000e-01] [2.50000001e-01 6.24999999e-01 2.50000000e-01] [2.49999999e-01 1.24999999e-01 2.50000000e-01] [2.50000001e-01 8.75000001e-01 7.50000000e-01] [7.50000001e-01 6.24999999e-01 2.50000000e-01] [7.49999999e-01 3.75000001e-01 7.50000000e-01] [9.99999999e-01 3.75000001e-01 8.33341607e-02] [5.00000001e-01 6.24999999e-01 5.83334161e-01] [8.86984838e-10 8.75000001e-01 4.16665839e-01] [4.99999999e-01 1.24999999e-01 9.16665839e-01] [8.86984877e-10 6.24999999e-01 9.16665839e-01] [4.99999999e-01 3.75000001e-01 4.16665839e-01] [9.99999999e-01 1.24999999e-01 5.83334161e-01] [5.00000001e-01 8.75000001e-01 8.33341607e-02] [4.99999999e-01 3.74999999e-01 8.33341588e-02] [1.14719434e-09 6.25000001e-01 5.83334159e-01] [5.00000001e-01 8.74999999e-01 4.16665841e-01] [9.99999999e-01 1.25000001e-01 9.16665841e-01] [5.00000001e-01 6.25000001e-01 9.16665841e-01] [9.99999999e-01 3.74999999e-01 4.16665841e-01] [4.99999999e-01 1.25000001e-01 5.83334159e-01] [1.14719434e-09 8.74999999e-01 8.33341588e-02]] cellpar = Cell([[11.786991423081645, -6.877547376503815e-36, 0.0], [-3.950418117960581e-36, 19.84497809970253, 0.0], [0.0, 0.0, 17.187468378865653]]) forces = [[-2.91699819e-10 5.76061963e-09 -2.58520418e-08] [ 2.91699819e-10 -5.76061963e-09 -2.58520418e-08] [ 2.91699819e-10 5.76061963e-09 2.58520418e-08] [-2.91699819e-10 -5.76061963e-09 2.58520418e-08] [ 2.91699819e-10 -5.76061963e-09 2.58520418e-08] [-2.91699819e-10 5.76061963e-09 2.58520418e-08] [-2.91699819e-10 -5.76061963e-09 -2.58520418e-08] [ 2.91699819e-10 5.76061963e-09 -2.58520418e-08] [ 6.19118586e-09 -5.93503256e-09 -3.63819957e-08] [-6.19118586e-09 5.93503256e-09 -3.63819957e-08] [-6.19118586e-09 -5.93503256e-09 3.63819957e-08] [ 6.19118586e-09 5.93503256e-09 3.63819957e-08] [-6.19118586e-09 5.93503256e-09 3.63819957e-08] [ 6.19118586e-09 -5.93503256e-09 3.63819957e-08] [ 6.19118586e-09 5.93503256e-09 -3.63819957e-08] [-6.19118586e-09 -5.93503256e-09 -3.63819957e-08] [ 8.69615541e-09 1.00541942e-08 -1.90914973e-08] [-8.69615541e-09 -1.00541942e-08 -1.90914973e-08] [-8.69615541e-09 1.00541942e-08 1.90914973e-08] [ 8.69615541e-09 -1.00541942e-08 1.90914973e-08] [-8.69615541e-09 -1.00541942e-08 1.90914973e-08] [ 8.69615541e-09 1.00541942e-08 1.90914973e-08] [ 8.69615541e-09 -1.00541942e-08 -1.90914973e-08] [-8.69615541e-09 1.00541942e-08 -1.90914973e-08]] stress = [-1.16825136e-07 -1.18937760e-07 -1.16859249e-07 0.00000000e+00 0.00000000e+00 -6.58683642e-36] energy per atom = -15.069563978426098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.