element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP22_2_7i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['7.0437', '0.87958033', '1.5489161', '104.9742', '87.4446', '109.1536', '0.10262315', '0.87069429', '0.016130123', '0.28574781', '0.44340703', '0.92274217', '0.49696571', '0.11056999', '0.91153849', '0.60276538', '0.71077027', '0.8357933', '0.80018034', '0.43333098', '0.80453621', '0.99740087', '0.9876442', '0.7494877', '0.15260952', '0.65821592', '0.78977325', '0.91563461', '0.80414119', '0.85833428', '0.36330679', '0.78590709', '0.90970392', '0.51992973', '0.37126511', '0.83704181', '0.013981919', '0.31780342', '0.83624539'] Parameter values for parameter set 1: ['5.7461', '1.2251788', '1.2812864', '62.3033', '70.9042', '75.3119', '0.90340224', '0.034960035', '0.34880716', '0.41597117', '0.12371184', '0.2351778', '0.13882454', '0.15872487', '0.91225933', '0.6610028', '0.26367061', '0.79503249', '0.47467971', '0.32615379', '0.48660351', '0.95353935', '0.39749601', '0.37741941', '0.69120996', '0.45740626', '0.081402254', '0.77631219', '0.15540706', '0.074817353', '0.77713452', '0.11300749', '0.59309379', '0.30021859', '0.42989512', '0.23317095', '0.31250905', '0.39769203', '0.7346547'] Parameter values for parameter set 2: ['5.6586', '1.195384', '2.0951472', '98.15', '86.6621', '105.5247', '0.094947819', '0.84670575', '0.98661931', '0.55806074', '0.81859301', '0.056346683', '0.87276614', '0.53819515', '0.10615909', '0.29595614', '0.42879962', '0.11819207', '0.52752196', '0.19846009', '0.21827623', '0.99576091', '0.036123859', '0.20964443', '0.57235345', '0.73970636', '0.27799887', '0.1920895', '0.12191137', '0.085429436', '0.21043973', '0.64207915', '0.042745562', '0.58934333', '0.48141207', '0.19559846', '0.66361764', '0.96425516', '0.19853512'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.10262315 0.87069429 0.01613012] [0.28574781 0.44340703 0.92274217] [0.49696571 0.11056999 0.91153849] [0.60276538 0.71077027 0.8357933 ] [0.80018034 0.43333098 0.80453621] [0.99740087 0.9876442 0.7494877 ] [0.15260952 0.65821592 0.78977325] [0.91563461 0.80414119 0.85833428] [0.36330679 0.78590709 0.90970392] [0.51992973 0.37126511 0.83704181] [0.01398192 0.31780342 0.83624539]] spacegroup = 2 cell = [[7.0437, 0, 0], [-2.0327544048098, 5.852531911893, 0], [0.48643072461223, -2.8152423344782, 10.529391139012]] ========================================= Step Time Energy fmax BFGS: 0 11:24:04 -52.485764 3.060331 BFGS: 1 11:24:05 -53.744529 3.061582 BFGS: 2 11:24:05 -55.054733 3.071127 BFGS: 3 11:24:05 -56.224363 2.961759 BFGS: 4 11:24:05 -57.236181 2.784626 BFGS: 5 11:24:05 -58.138114 2.670146 BFGS: 6 11:24:05 -58.964717 2.658775 BFGS: 7 11:24:05 -59.733297 2.573009 BFGS: 8 11:24:05 -60.453851 2.461801 BFGS: 9 11:24:05 -61.149722 2.361831 BFGS: 10 11:24:05 -61.826397 2.255091 BFGS: 11 11:24:05 -62.482342 2.111502 BFGS: 12 11:24:05 -63.118220 1.943809 BFGS: 13 11:24:05 -63.743354 1.846375 BFGS: 14 11:24:05 -64.343891 1.778237 BFGS: 15 11:24:05 -64.915951 1.725377 BFGS: 16 11:24:05 -65.461246 1.681081 BFGS: 17 11:24:05 -65.979749 1.633795 BFGS: 18 11:24:05 -66.474150 1.572551 BFGS: 19 11:24:05 -66.949913 1.500145 BFGS: 20 11:24:05 -67.410622 1.501390 BFGS: 21 11:24:05 -67.858621 1.513985 BFGS: 22 11:24:05 -68.298071 1.532853 BFGS: 23 11:24:05 -68.727421 1.564036 BFGS: 24 11:24:05 -69.147885 1.615999 BFGS: 25 11:24:05 -69.561925 1.654467 BFGS: 26 11:24:05 -69.964932 1.706040 BFGS: 27 11:24:05 -70.362261 1.788558 BFGS: 28 11:24:05 -70.751149 1.857263 BFGS: 29 11:24:05 -71.131395 1.915293 BFGS: 30 11:24:05 -71.502871 1.963054 BFGS: 31 11:24:05 -71.861588 1.995815 BFGS: 32 11:24:06 -72.207193 2.022751 BFGS: 33 11:24:06 -72.544116 2.044439 BFGS: 34 11:24:06 -72.879752 2.095784 BFGS: 35 11:24:06 -73.215773 2.145007 BFGS: 36 11:24:06 -73.558018 2.185064 BFGS: 37 11:24:06 -73.927541 2.268827 BFGS: 38 11:24:06 -74.359118 2.394426 BFGS: 39 11:24:06 -74.876223 2.509707 BFGS: 40 11:24:06 -75.486741 2.679681 BFGS: 41 11:24:06 -76.253546 3.248629 BFGS: 42 11:24:06 -77.222767 2.773384 BFGS: 43 11:24:06 -77.941326 2.897256 BFGS: 44 11:24:06 -78.896536 3.145465 BFGS: 45 11:24:06 -79.953205 3.586711 BFGS: 46 11:24:06 -81.202309 4.320147 BFGS: 47 11:24:06 -82.528099 3.837974 BFGS: 48 11:24:06 -83.804379 4.689252 BFGS: 49 11:24:06 -85.404701 5.212528 BFGS: 50 11:24:06 -87.074927 4.866202 BFGS: 51 11:24:06 -88.600714 4.607252 BFGS: 52 11:24:06 -90.053861 4.564763 BFGS: 53 11:24:06 -91.517274 4.612930 BFGS: 54 11:24:06 -93.043960 5.329825 BFGS: 55 11:24:06 -94.280484 4.574206 BFGS: 56 11:24:06 -95.547446 4.526952 BFGS: 57 11:24:06 -96.898958 4.417198 BFGS: 58 11:24:06 -98.088690 4.555550 BFGS: 59 11:24:06 -99.199173 4.591533 BFGS: 60 11:24:06 -100.303157 4.714083 BFGS: 61 11:24:06 -101.556371 5.359205 BFGS: 62 11:24:06 -102.829282 6.689454 BFGS: 63 11:24:06 -103.972635 7.980480 BFGS: 64 11:24:06 -104.995191 7.004466 BFGS: 65 11:24:06 -106.007909 7.833418 BFGS: 66 11:24:06 -107.016993 8.156972 BFGS: 67 11:24:06 -108.006733 8.305684 BFGS: 68 11:24:06 -108.962764 8.457339 BFGS: 69 11:24:06 -109.914138 8.471118 BFGS: 70 11:24:06 -110.843365 8.491940 BFGS: 71 11:24:06 -111.960662 6.328179 BFGS: 72 11:24:06 -113.040745 6.159752 BFGS: 73 11:24:06 -114.455626 6.440779 BFGS: 74 11:24:06 -115.982618 7.774516 BFGS: 75 11:24:06 -117.473326 6.855161 BFGS: 76 11:24:06 -118.205327 15.017783 BFGS: 77 11:24:06 -118.822466 8.463382 BFGS: 78 11:24:06 -119.955790 7.808269 BFGS: 79 11:24:06 -121.061062 7.867465 BFGS: 80 11:24:06 -122.142170 7.847897 BFGS: 81 11:24:06 -123.173819 7.808831 BFGS: 82 11:24:06 -124.130652 8.016800 BFGS: 83 11:24:06 -125.511614 8.221152 BFGS: 84 11:24:06 -126.749751 8.425290 BFGS: 85 11:24:06 -127.689104 10.917853 BFGS: 86 11:24:06 -128.832818 9.519956 BFGS: 87 11:24:06 -129.918125 8.799805 BFGS: 88 11:24:06 -130.991535 8.416081 BFGS: 89 11:24:07 -132.074049 8.188560 BFGS: 90 11:24:07 -133.171290 7.882260 BFGS: 91 11:24:07 -134.290692 7.548501 BFGS: 92 11:24:07 -135.430024 7.611347 BFGS: 93 11:24:07 -136.580302 7.677706 BFGS: 94 11:24:07 -137.738876 7.743892 BFGS: 95 11:24:07 -138.933367 7.807041 BFGS: 96 11:24:07 -140.187819 7.893530 BFGS: 97 11:24:07 -141.418998 7.994684 BFGS: 98 11:24:07 -142.594955 8.132567 BFGS: 99 11:24:07 -143.728724 8.264147 BFGS: 100 11:24:07 -144.832254 8.425287 BFGS: 101 11:24:07 -145.914232 8.562440 BFGS: 102 11:24:07 -146.984543 8.727694 BFGS: 103 11:24:07 -148.048685 8.833208 BFGS: 104 11:24:07 -149.109558 8.929464 BFGS: 105 11:24:07 -150.160248 8.971182 BFGS: 106 11:24:07 -151.188087 9.032991 BFGS: 107 11:24:07 -152.196560 9.061042 BFGS: 108 11:24:07 -153.215940 9.112552 BFGS: 109 11:24:07 -154.288751 9.161708 BFGS: 110 11:24:07 -155.774704 9.379645 BFGS: 111 11:24:07 -157.455649 9.689585 BFGS: 112 11:24:07 -158.956390 9.658586 BFGS: 113 11:24:07 -160.418583 9.793762 BFGS: 114 11:24:07 -161.802510 9.648752 BFGS: 115 11:24:07 -163.191233 9.145070 BFGS: 116 11:24:07 -164.482935 9.203797 BFGS: 117 11:24:07 -165.687305 9.852002 BFGS: 118 11:24:07 -166.836234 10.345406 BFGS: 119 11:24:07 -168.113643 10.869230 BFGS: 120 11:24:07 -169.486643 12.613339 BFGS: 121 11:24:07 -171.082160 14.518581 BFGS: 122 11:24:07 -172.121894 12.229027 BFGS: 123 11:24:07 -173.925653 12.275623 BFGS: 124 11:24:07 -175.676100 12.151390 BFGS: 125 11:24:07 -176.030783 18.045379 BFGS: 126 11:24:07 -178.236647 18.514248 BFGS: 127 11:24:07 -180.006463 22.917118 BFGS: 128 11:24:07 -181.769440 19.402851 BFGS: 129 11:24:08 -183.370432 18.804809 BFGS: 130 11:24:08 -184.949246 18.014136 BFGS: 131 11:24:08 -186.427962 16.783928 BFGS: 132 11:24:08 -187.911596 18.272901 BFGS: 133 11:24:08 -189.286151 27.086232 BFGS: 134 11:24:08 -191.153995 26.583998 BFGS: 135 11:24:08 -191.726082 40.377359 BFGS: 136 11:24:08 -193.424688 70.982761 BFGS: 137 11:24:08 -194.820776 48.280394 BFGS: 138 11:24:08 -196.079041 12.453145 BFGS: 139 11:24:08 -197.372528 56.934535 BFGS: 140 11:24:08 -198.433517 46.268255 BFGS: 141 11:24:08 -199.066481 87.622075 BFGS: 142 11:24:08 -200.146999 86.958021 BFGS: 143 11:24:08 -201.273378 44.979257 BFGS: 144 11:24:08 -202.410501 41.587524 BFGS: 145 11:24:08 -203.968634 32.324506 BFGS: 146 11:24:08 -205.441519 28.497519 BFGS: 147 11:24:08 -206.842540 26.949919 BFGS: 148 11:24:08 -208.219479 25.689531 BFGS: 149 11:24:08 -209.651946 24.491068 BFGS: 150 11:24:08 -211.074165 22.905117 BFGS: 151 11:24:08 -212.425372 21.344127 BFGS: 152 11:24:08 -213.877075 21.703376 BFGS: 153 11:24:08 -215.360261 32.080101 BFGS: 154 11:24:08 -216.833465 61.549549 BFGS: 155 11:24:08 -217.883032 137.807420 BFGS: 156 11:24:08 -218.946852 37.421146 BFGS: 157 11:24:08 -220.152231 35.150736 BFGS: 158 11:24:08 -221.127515 60.009760 BFGS: 159 11:24:08 -222.005181 47.848245 BFGS: 160 11:24:08 -222.982242 50.324035 BFGS: 161 11:24:08 -223.984956 51.052539 BFGS: 162 11:24:08 -224.996072 50.803034 BFGS: 163 11:24:08 -225.997162 50.311941 BFGS: 164 11:24:08 -226.992993 50.604968 BFGS: 165 11:24:08 -227.959071 51.197090 BFGS: 166 11:24:08 -228.922087 53.742290 BFGS: 167 11:24:08 -229.915152 57.799262 BFGS: 168 11:24:09 -230.976641 60.146351 BFGS: 169 11:24:09 -232.025546 96.512843 BFGS: 170 11:24:09 -233.176999 61.905636 BFGS: 171 11:24:09 -234.264966 52.358113 BFGS: 172 11:24:09 -235.305625 64.664433 BFGS: 173 11:24:09 -236.178903 149.974580 BFGS: 174 11:24:09 -237.008940 117.001407 BFGS: 175 11:24:09 -237.716292 169.848040 BFGS: 176 11:24:09 -238.533252 60.395145 BFGS: 177 11:24:09 -239.401526 83.857925 BFGS: 178 11:24:09 -240.358688 98.369995 BFGS: 179 11:24:09 -241.290304 57.071394 BFGS: 180 11:24:09 -242.164108 65.888039 BFGS: 181 11:24:09 -242.948538 196.745574 BFGS: 182 11:24:09 -243.565838 120.623665 BFGS: 183 11:24:09 -244.485987 159.925024 BFGS: 184 11:24:09 -245.460612 179.908175 BFGS: 185 11:24:09 -246.349669 191.089480 BFGS: 186 11:24:09 -247.158572 127.969936 BFGS: 187 11:24:09 -247.901212 228.621352 BFGS: 188 11:24:09 -248.395496 941.269814 BFGS: 189 11:24:09 -249.034348 369.315126 BFGS: 190 11:24:09 -249.614034 445.455821 BFGS: 191 11:24:09 -250.303007 476.551679 BFGS: 192 11:24:09 -250.732586 583.713717 BFGS: 193 11:24:09 -249.473556 2957.461573 BFGS: 194 11:24:09 -247.989141 689.719877 BFGS: 195 11:24:09 -246.593893 374.578007 BFGS: 196 11:24:09 -245.518596 385.886566 BFGS: 197 11:24:09 -248.198445 687.217750 BFGS: 198 11:24:09 -247.653554 298.122477 BFGS: 199 11:24:09 -248.721376 473.664697 BFGS: 200 11:24:09 -249.481584 202.925025 BFGS: 201 11:24:09 -251.082419 268.118160 BFGS: 202 11:24:09 -249.677509 313.467433 BFGS: 203 11:24:09 -251.927506 254.398128 BFGS: 204 11:24:09 -251.971885 591.686122 BFGS: 205 11:24:09 -252.671933 217.139334 BFGS: 206 11:24:09 -252.413457 414.152214 BFGS: 207 11:24:09 -253.180057 339.434247 BFGS: 208 11:24:09 -252.216500 458.400361 BFGS: 209 11:24:09 -253.415699 244.175398 BFGS: 210 11:24:10 -252.984423 413.567475 BFGS: 211 11:24:10 -253.211315 344.942490 BFGS: 212 11:24:10 -252.707492 632.712888 BFGS: 213 11:24:10 -253.667397 426.242016 BFGS: 214 11:24:10 -251.945529 350.745130 BFGS: 215 11:24:10 -252.843829 280.757484 BFGS: 216 11:24:10 -254.018691 369.035685 BFGS: 217 11:24:10 -253.743136 187.743593 BFGS: 218 11:24:10 -254.360987 387.976903 BFGS: 219 11:24:10 -254.210920 625.980669 BFGS: 220 11:24:10 -254.886070 420.841122 BFGS: 221 11:24:10 -254.639760 428.928076 BFGS: 222 11:24:10 -255.221517 101.243944 BFGS: 223 11:24:10 -255.434328 376.999531 BFGS: 224 11:24:10 -255.444489 2683.094662 BFGS: 225 11:24:10 -253.904784 1237.045181 BFGS: 226 11:24:10 -253.917461 2127.209576 BFGS: 227 11:24:10 -254.476306 1728.492670 BFGS: 228 11:24:10 -253.939194 1603.124955 BFGS: 229 11:24:10 -254.062211 528.847517 BFGS: 230 11:24:10 -254.204648 713.528360 BFGS: 231 11:24:10 -254.601366 560.549176 BFGS: 232 11:24:10 -255.182131 258.948961 BFGS: 233 11:24:10 -255.408915 304.055223 BFGS: 234 11:24:10 -255.687734 170.732402 BFGS: 235 11:24:10 -255.932839 257.237259 BFGS: 236 11:24:10 -256.117740 416.707024 BFGS: 237 11:24:10 -256.598930 494.684103 BFGS: 238 11:24:10 -254.732512 1733.685770 BFGS: 239 11:24:10 -256.345131 1599.294844 BFGS: 240 11:24:10 -254.905338 1008.929573 BFGS: 241 11:24:10 -255.050530 462.465839 BFGS: 242 11:24:10 -255.614291 217.150645 BFGS: 243 11:24:10 -255.850298 251.440564 BFGS: 244 11:24:10 -256.256499 839.502518 BFGS: 245 11:24:10 -252.711188 1573.587525 BFGS: 246 11:24:10 -253.063748 1539.973345 BFGS: 247 11:24:11 -251.983909 944.798160 BFGS: 248 11:24:11 -253.834896 669.597153 BFGS: 249 11:24:11 -254.610856 927.078133 BFGS: 250 11:24:11 -254.903969 1123.922106 BFGS: 251 11:24:11 -255.374495 896.674330 BFGS: 252 11:24:11 -255.937445 453.278130 BFGS: 253 11:24:11 -256.132091 657.525214 BFGS: 254 11:24:11 -256.201279 579.929689 BFGS: 255 11:24:11 -256.264503 403.382754 BFGS: 256 11:24:11 -256.345058 425.416573 BFGS: 257 11:24:11 -256.513940 515.278922 BFGS: 258 11:24:11 -256.635794 483.451576 BFGS: 259 11:24:11 -256.743565 419.391783 BFGS: 260 11:24:11 -256.843534 368.286156 BFGS: 261 11:24:11 -256.923783 370.799240 BFGS: 262 11:24:11 -257.009223 406.627663 BFGS: 263 11:24:11 -257.098492 420.660025 BFGS: 264 11:24:11 -257.184947 421.864105 BFGS: 265 11:24:11 -257.271675 416.074887 BFGS: 266 11:24:11 -257.360562 410.386866 BFGS: 267 11:24:11 -257.454398 406.494665 BFGS: 268 11:24:11 -257.553964 407.545999 BFGS: 269 11:24:11 -257.660414 433.112257 BFGS: 270 11:24:11 -257.772180 458.570890 BFGS: 271 11:24:11 -257.889401 485.498564 BFGS: 272 11:24:11 -258.017763 515.524059 BFGS: 273 11:24:11 -258.159070 542.100947 BFGS: 274 11:24:11 -258.310598 626.266471 BFGS: 275 11:24:11 -258.453891 621.019832 BFGS: 276 11:24:11 -258.593026 771.057691 BFGS: 277 11:24:11 -258.735683 861.651009 BFGS: 278 11:24:11 -258.882123 1282.541262 BFGS: 279 11:24:11 -259.153992 973.023044 BFGS: 280 11:24:11 -259.417221 835.063140 BFGS: 281 11:24:11 -259.672593 755.277156 BFGS: 282 11:24:11 -259.906776 765.025939 BFGS: 283 11:24:11 -260.103600 1170.733937 BFGS: 284 11:24:11 -260.330269 928.679541 BFGS: 285 11:24:12 -260.547179 1192.882842 BFGS: 286 11:24:12 -260.753592 1314.541269 BFGS: 287 11:24:12 -260.976068 1486.971935 BFGS: 288 11:24:12 -261.219639 1541.131457 BFGS: 289 11:24:12 -261.427828 2344.354753 BFGS: 290 11:24:12 -261.678582 1686.044901 BFGS: 291 11:24:12 -261.842594 3443.638758 BFGS: 292 11:24:12 -262.291123 3132.231010 BFGS: 293 11:24:12 -262.741566 4506.985378 BFGS: 294 11:24:12 -263.258463 3419.253780 BFGS: 295 11:24:12 -263.947696 4536.364352 BFGS: 296 11:24:12 -263.538952 8100.038144 BFGS: 297 11:24:12 -264.525565 4032.600237 BFGS: 298 11:24:12 -265.289075 4994.818121 BFGS: 299 11:24:12 -265.823973 4365.109565 BFGS: 300 11:24:12 -266.363952 4191.288829 BFGS: 301 11:24:12 -266.831011 3609.861206 BFGS: 302 11:24:12 -267.258880 3249.056766 BFGS: 303 11:24:12 -267.678128 2825.597007 BFGS: 304 11:24:12 -268.123963 2532.789249 BFGS: 305 11:24:12 -268.529173 2267.193219 BFGS: 306 11:24:12 -268.905254 2050.611505 BFGS: 307 11:24:12 -269.250547 1879.221632 BFGS: 308 11:24:12 -269.573693 1732.369711 BFGS: 309 11:24:12 -269.873880 1612.034127 BFGS: 310 11:24:12 -270.161436 1508.516522 BFGS: 311 11:24:12 -270.441778 1414.306363 BFGS: 312 11:24:12 -270.719244 1326.664187 BFGS: 313 11:24:12 -270.997037 1253.534206 BFGS: 314 11:24:12 -271.318687 1311.935390 BFGS: 315 11:24:12 -271.679552 1353.914251 BFGS: 316 11:24:12 -272.076444 1376.159249 BFGS: 317 11:24:12 -272.505422 1382.997401 BFGS: 318 11:24:12 -272.961694 1378.589920 BFGS: 319 11:24:12 -273.437779 1368.181438 BFGS: 320 11:24:12 -273.926808 1356.535478 BFGS: 321 11:24:12 -274.422854 1346.599109 BFGS: 322 11:24:12 -274.920083 1339.851644 BFGS: 323 11:24:12 -275.413302 1333.693336 BFGS: 324 11:24:12 -275.901468 1318.839069 BFGS: 325 11:24:12 -276.383902 1297.575019 BFGS: 326 11:24:12 -276.858735 1265.771142 BFGS: 327 11:24:12 -277.327891 1232.658533 BFGS: 328 11:24:12 -277.795482 1205.973637 BFGS: 329 11:24:12 -278.268080 1212.937938 BFGS: 330 11:24:12 -278.749645 1211.086279 BFGS: 331 11:24:12 -279.241747 1213.081157 BFGS: 332 11:24:12 -279.741050 1215.535207 BFGS: 333 11:24:12 -280.237426 1235.580104 BFGS: 334 11:24:12 -280.724241 1258.634468 BFGS: 335 11:24:12 -281.197291 1290.079208 BFGS: 336 11:24:12 -281.658147 1325.633479 BFGS: 337 11:24:13 -282.111106 1348.540133 BFGS: 338 11:24:13 -282.560889 1369.026027 BFGS: 339 11:24:13 -283.012935 1383.218405 BFGS: 340 11:24:13 -283.471313 1390.922507 BFGS: 341 11:24:13 -283.939103 1404.853800 BFGS: 342 11:24:13 -284.413083 1421.452323 BFGS: 343 11:24:13 -284.898070 1428.886113 BFGS: 344 11:24:13 -285.393356 1433.669958 BFGS: 345 11:24:13 -285.896389 1430.254093 BFGS: 346 11:24:13 -286.403373 1429.267469 BFGS: 347 11:24:13 -286.908921 1411.603618 BFGS: 348 11:24:13 -287.407646 1399.172260 BFGS: 349 11:24:13 -287.895648 1350.632152 BFGS: 350 11:24:13 -288.371306 1340.997909 BFGS: 351 11:24:13 -288.832130 1175.905297 BFGS: 352 11:24:13 -289.280265 1381.760184 BFGS: 353 11:24:13 -289.708411 751.498310 BFGS: 354 11:24:13 -290.107525 1984.162759 BFGS: 355 11:24:13 -290.458956 979.631548 BFGS: 356 11:24:13 -290.800171 2031.389858 BFGS: 357 11:24:13 -291.129519 1778.605978 BFGS: 358 11:24:13 -291.450305 2308.908610 BFGS: 359 11:24:13 -291.765865 1909.476619 BFGS: 360 11:24:13 -292.067581 2279.002543 BFGS: 361 11:24:13 -292.358330 1971.576880 BFGS: 362 11:24:13 -292.634098 1578.409867 BFGS: 363 11:24:13 -292.893335 1529.355332 BFGS: 364 11:24:13 -293.141169 1391.146036 BFGS: 365 11:24:13 -293.381515 1260.207234 BFGS: 366 11:24:13 -293.616585 1148.557430 BFGS: 367 11:24:13 -293.841066 1023.451532 BFGS: 368 11:24:13 -294.028732 907.001191 BFGS: 369 11:24:13 -294.218944 779.448216 BFGS: 370 11:24:13 -294.404371 689.521848 BFGS: 371 11:24:13 -294.580108 697.499884 BFGS: 372 11:24:13 -294.782849 694.266734 BFGS: 373 11:24:13 -295.011085 682.196959 BFGS: 374 11:24:13 -295.261754 663.158668 BFGS: 375 11:24:13 -295.532083 638.400948 BFGS: 376 11:24:13 -295.809766 608.922546 BFGS: 377 11:24:13 -296.079208 572.098761 BFGS: 378 11:24:13 -296.425803 525.058726 BFGS: 379 11:24:13 -296.791300 515.469164 BFGS: 380 11:24:13 -297.153493 513.806954 BFGS: 381 11:24:13 -297.512761 507.579610 BFGS: 382 11:24:13 -297.924485 500.050104 BFGS: 383 11:24:13 -298.657510 567.139229 BFGS: 384 11:24:13 -299.114998 571.220404 BFGS: 385 11:24:13 -299.415702 526.366653 BFGS: 386 11:24:13 -299.813235 534.344033 BFGS: 387 11:24:13 -300.049241 542.601545 BFGS: 388 11:24:13 -300.256455 542.478064 BFGS: 389 11:24:13 -300.438770 549.373487 BFGS: 390 11:24:13 -300.616669 557.781594 BFGS: 391 11:24:14 -300.794013 566.205953 BFGS: 392 11:24:14 -300.975007 573.942445 BFGS: 393 11:24:14 -301.164356 582.389078 BFGS: 394 11:24:14 -301.362817 604.886319 BFGS: 395 11:24:14 -301.574455 632.554229 BFGS: 396 11:24:14 -301.806048 667.100774 BFGS: 397 11:24:14 -302.031342 713.022356 BFGS: 398 11:24:14 -302.238031 765.422014 BFGS: 399 11:24:14 -302.460574 769.935835 BFGS: 400 11:24:14 -302.733417 775.521738 BFGS: 401 11:24:14 -302.885138 787.254004 BFGS: 402 11:24:14 -303.045361 794.621704 BFGS: 403 11:24:14 -303.219204 789.819522 BFGS: 404 11:24:14 -303.384969 776.005739 BFGS: 405 11:24:14 -303.547533 748.787655 BFGS: 406 11:24:14 -303.695000 733.716307 BFGS: 407 11:24:14 -303.851192 714.684218 BFGS: 408 11:24:14 -304.010386 711.620613 BFGS: 409 11:24:14 -304.202131 708.765692 BFGS: 410 11:24:14 -304.370897 727.112373 BFGS: 411 11:24:14 -304.502834 741.475383 BFGS: 412 11:24:14 -304.627830 763.133999 BFGS: 413 11:24:14 -304.761938 782.692221 BFGS: 414 11:24:14 -304.889991 801.370864 BFGS: 415 11:24:14 -305.030443 820.750733 BFGS: 416 11:24:14 -305.167767 837.775985 BFGS: 417 11:24:14 -305.308845 855.708655 BFGS: 418 11:24:14 -305.440809 872.010904 BFGS: 419 11:24:14 -305.571816 889.696166 BFGS: 420 11:24:14 -305.689215 904.627398 BFGS: 421 11:24:14 -305.804665 918.335804 BFGS: 422 11:24:14 -305.912659 928.302261 BFGS: 423 11:24:14 -306.018645 939.272897 BFGS: 424 11:24:14 -306.110679 945.616662 BFGS: 425 11:24:14 -306.202763 956.447080 BFGS: 426 11:24:14 -306.274794 957.572406 BFGS: 427 11:24:14 -306.352458 964.705316 BFGS: 428 11:24:15 -306.414682 960.441457 BFGS: 429 11:24:15 -306.479752 956.000467 BFGS: 430 11:24:15 -306.539843 944.580430 BFGS: 431 11:24:15 -306.606022 930.829655 BFGS: 432 11:24:15 -306.671407 912.798242 BFGS: 433 11:24:15 -306.740192 891.355402 BFGS: 434 11:24:15 -306.809201 866.699651 BFGS: 435 11:24:15 -306.880642 839.006907 BFGS: 436 11:24:15 -306.952368 809.126175 BFGS: 437 11:24:15 -307.025662 777.794071 BFGS: 438 11:24:15 -307.099245 746.851990 BFGS: 439 11:24:15 -307.173366 718.238997 BFGS: 440 11:24:15 -307.247671 695.012070 BFGS: 441 11:24:15 -307.322546 680.520070 BFGS: 442 11:24:15 -307.397569 678.518871 BFGS: 443 11:24:15 -307.473442 692.329692 BFGS: 444 11:24:15 -307.549750 723.587799 BFGS: 445 11:24:15 -307.627212 772.625294 BFGS: 446 11:24:15 -307.705218 837.490786 BFGS: 447 11:24:15 -307.784794 916.122353 BFGS: 448 11:24:15 -307.865833 1004.726090 BFGS: 449 11:24:15 -307.956977 1099.036267 BFGS: 450 11:24:15 -308.055005 1206.941856 BFGS: 451 11:24:15 -308.113669 1245.774120 BFGS: 452 11:24:15 -308.338792 1284.420662 BFGS: 453 11:24:15 -308.423560 1354.159790 BFGS: 454 11:24:15 -308.539482 1371.739088 BFGS: 455 11:24:15 -308.649919 1404.692016 BFGS: 456 11:24:15 -308.774033 1404.196483 BFGS: 457 11:24:15 -308.893658 1385.980401 BFGS: 458 11:24:15 -309.010264 1345.880096 BFGS: 459 11:24:15 -309.114249 1285.073892 BFGS: 460 11:24:15 -309.205949 1238.414025 BFGS: 461 11:24:15 -309.289887 1220.303768 BFGS: 462 11:24:15 -309.363034 1148.397058 BFGS: 463 11:24:15 -309.421787 1165.960606 BFGS: 464 11:24:15 -309.484675 1413.801893 BFGS: 465 11:24:15 -309.609551 1291.007048 BFGS: 466 11:24:15 -309.712953 1356.608176 BFGS: 467 11:24:15 -309.800748 1372.281713 BFGS: 468 11:24:15 -309.870843 1408.249096 BFGS: 469 11:24:16 -309.930511 1338.508666 BFGS: 470 11:24:16 -310.008285 1287.735281 BFGS: 471 11:24:16 -310.094634 1101.522176 BFGS: 472 11:24:16 -310.185063 2275.930109 BFGS: 473 11:24:16 -310.294406 689.856392 BFGS: 474 11:24:16 -310.408797 1956.002457 BFGS: 475 11:24:16 -310.502664 3226.580139 BFGS: 476 11:24:16 -310.604171 3128.398953 BFGS: 477 11:24:16 -310.627850 17201.271674 BFGS: 478 11:24:16 -310.734195 5734.016384 BFGS: 479 11:24:16 -310.821750 4652.452664 BFGS: 480 11:24:16 -310.883542 3257.156690 BFGS: 481 11:24:16 -310.959541 2636.396998 BFGS: 482 11:24:16 -311.028193 1878.882761 BFGS: 483 11:24:16 -311.089924 1638.972573 BFGS: 484 11:24:16 -311.152090 1389.209913 BFGS: 485 11:24:16 -311.211129 1490.331703 BFGS: 486 11:24:16 -311.273616 1529.764449 BFGS: 487 11:24:16 -311.332483 1584.779158 BFGS: 488 11:24:16 -311.394075 1588.445461 BFGS: 489 11:24:16 -311.454181 1590.138136 BFGS: 490 11:24:16 -311.515257 1707.802451 BFGS: 491 11:24:16 -311.575730 1527.380589 BFGS: 492 11:24:16 -311.636164 2022.183162 BFGS: 493 11:24:16 -311.696154 1800.684068 BFGS: 494 11:24:16 -311.755757 2176.612550 BFGS: 495 11:24:16 -311.815080 2022.897985 BFGS: 496 11:24:16 -311.874189 2323.329208 BFGS: 497 11:24:16 -311.932999 2058.355894 Minimization stalled after 498 steps. Maximum force component: 2026.8937985485022 eV/Angstrom Maximum stress component: 0.3587280409611095 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.55127977e-01 4.57591352e-01 2.83718016e-01] [7.44872023e-01 5.42408648e-01 7.16281984e-01] [7.45936002e-01 5.42392705e-01 7.16695873e-01] [2.54063998e-01 4.57607295e-01 2.83304127e-01] [4.99473121e-01 9.99481068e-01 9.99653488e-01] [5.00526879e-01 5.18931628e-04 3.46512038e-04] [7.49819465e-01 5.56374318e-01 7.22334340e-01] [2.50180535e-01 4.43625682e-01 2.77665660e-01] [7.45868246e-01 5.42392102e-01 7.16665823e-01] [2.54131754e-01 4.57607898e-01 2.83334177e-01] [7.45937173e-01 5.42393499e-01 7.16695525e-01] [2.54062827e-01 4.57606501e-01 2.83304475e-01] [7.46123927e-01 5.43114165e-01 7.16954237e-01] [2.53876073e-01 4.56885835e-01 2.83045763e-01] [1.30311712e-01 6.21651759e-01 7.84674281e-01] [8.69688288e-01 3.78348241e-01 2.15325719e-01] [4.08094616e-01 5.33530147e-01 6.37215252e-02] [5.91905384e-01 4.66469853e-01 9.36278475e-01] [3.47229087e-01 2.43592414e-01 7.24674729e-01] [6.52770913e-01 7.56407586e-01 2.75325271e-01] [9.91699470e-01 8.86630634e-01 5.85713471e-01] [8.30052979e-03 1.13369366e-01 4.14286529e-01]] cellpar = Cell([[6.912708148297157, -0.6924910784094926, -1.758837583402503], [-1.736908092683265, 4.461311548584288, 0.5865022755539243], [-0.5017411453009666, -3.7822743380670683, 8.155953551619822]]) forces = [[ 1.27364682e+01 1.04904369e+01 -8.89374061e+00] [-1.27364682e+01 -1.04904369e+01 8.89374061e+00] [ 1.61397686e+03 -9.04652388e+02 2.96193791e+02] [-1.61397686e+03 9.04652388e+02 -2.96193791e+02] [ 8.33761698e+00 -3.23567394e+01 1.92163438e+00] [-8.33761698e+00 3.23567394e+01 -1.92163438e+00] [ 1.21262128e+01 3.67999087e+00 -1.68219886e+01] [-1.21262128e+01 -3.67999087e+00 1.68219886e+01] [-3.52527213e+02 -1.08443416e+03 6.05910281e+02] [ 3.52527213e+02 1.08443416e+03 -6.05910281e+02] [-1.24318682e+03 2.02689380e+03 -8.47600513e+02] [ 1.24318682e+03 -2.02689380e+03 8.47600513e+02] [-1.28192125e+01 -2.35921157e+01 -3.12044288e+01] [ 1.28192125e+01 2.35921157e+01 3.12044288e+01] [-2.19695651e+00 1.35681294e+00 -2.20501141e+00] [ 2.19695651e+00 -1.35681294e+00 2.20501141e+00] [-5.94150514e+00 -5.46949967e+00 1.41210057e+00] [ 5.94150514e+00 5.46949967e+00 -1.41210057e+00] [ 1.18549977e+00 4.63406682e+00 -5.60381278e-01] [-1.18549977e+00 -4.63406682e+00 5.60381278e-01] [-2.57421420e+00 -2.64586817e+00 -6.88859078e-01] [ 2.57421420e+00 2.64586817e+00 6.88859078e-01]] stress = [ 0.21932885 0.35872804 0.10083034 0.15376869 -0.08407566 -0.04452294] energy per atom = -14.178772671589808 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.90340224 0.03496004 0.34880716] [0.41597117 0.12371184 0.2351778 ] [0.13882454 0.15872487 0.91225933] [0.6610028 0.26367061 0.79503249] [0.47467971 0.32615379 0.48660351] [0.95353935 0.39749601 0.37741941] [0.69120996 0.45740626 0.08140225] [0.77631219 0.15540706 0.07481735] [0.77713452 0.11300749 0.59309379] [0.30021859 0.42989512 0.23317095] [0.31250905 0.39769203 0.7346547 ]] spacegroup = 2 cell = [[5.7461, 0, 0], [1.7850415843348, 6.8099358691691, 0], [2.4085990715017, 2.9062348552585, 6.3211852716751]] ========================================= Step Time Energy fmax BFGS: 0 11:24:19 -74.368423 2.673725 BFGS: 1 11:24:19 -75.461050 2.460806 BFGS: 2 11:24:19 -76.536873 2.271200 BFGS: 3 11:24:19 -77.357901 2.146698 BFGS: 4 11:24:19 -78.040070 2.047371 BFGS: 5 11:24:19 -78.662910 1.996243 BFGS: 6 11:24:19 -79.270693 2.047634 BFGS: 7 11:24:19 -79.876745 2.097608 BFGS: 8 11:24:19 -80.493744 2.137217 BFGS: 9 11:24:19 -81.101677 2.164467 BFGS: 10 11:24:19 -81.684211 2.190324 BFGS: 11 11:24:19 -82.236087 2.213682 BFGS: 12 11:24:19 -82.755721 2.230385 BFGS: 13 11:24:20 -83.240804 2.338422 BFGS: 14 11:24:20 -83.698195 2.502852 BFGS: 15 11:24:20 -84.133778 2.671864 BFGS: 16 11:24:20 -84.559476 2.868728 BFGS: 17 11:24:20 -84.989719 3.071061 BFGS: 18 11:24:20 -85.437411 3.260971 BFGS: 19 11:24:20 -85.919583 3.435563 BFGS: 20 11:24:20 -86.453416 3.608757 BFGS: 21 11:24:20 -87.059576 3.771098 BFGS: 22 11:24:20 -87.757391 3.913966 BFGS: 23 11:24:20 -88.549312 4.026415 BFGS: 24 11:24:20 -89.424635 4.100436 BFGS: 25 11:24:20 -90.363811 4.117208 BFGS: 26 11:24:20 -91.346340 4.074746 BFGS: 27 11:24:20 -92.361473 3.969012 BFGS: 28 11:24:20 -93.419074 3.807135 BFGS: 29 11:24:20 -94.516547 3.606212 BFGS: 30 11:24:20 -95.530379 3.317109 BFGS: 31 11:24:20 -96.450986 3.208540 BFGS: 32 11:24:20 -97.320800 3.103414 BFGS: 33 11:24:20 -98.140241 2.983657 BFGS: 34 11:24:20 -98.906674 2.880420 BFGS: 35 11:24:20 -99.625535 2.864108 BFGS: 36 11:24:21 -100.305267 2.840714 BFGS: 37 11:24:21 -100.950510 2.822945 BFGS: 38 11:24:21 -101.570968 2.794842 BFGS: 39 11:24:21 -102.173633 2.653656 BFGS: 40 11:24:21 -102.763256 2.527506 BFGS: 41 11:24:21 -103.349348 2.412741 BFGS: 42 11:24:21 -103.934471 2.293651 BFGS: 43 11:24:21 -104.521136 2.257973 BFGS: 44 11:24:21 -105.110183 2.213203 BFGS: 45 11:24:21 -105.707107 2.164733 BFGS: 46 11:24:21 -106.325055 2.104862 BFGS: 47 11:24:21 -106.953563 2.030949 BFGS: 48 11:24:21 -107.581845 2.293833 BFGS: 49 11:24:21 -108.203728 2.560697 BFGS: 50 11:24:21 -108.821668 2.809937 BFGS: 51 11:24:21 -109.429796 3.027571 BFGS: 52 11:24:21 -110.030014 3.177376 BFGS: 53 11:24:21 -110.630175 3.224692 BFGS: 54 11:24:21 -111.223760 3.357415 BFGS: 55 11:24:21 -111.792958 3.486153 BFGS: 56 11:24:21 -112.324770 3.519993 BFGS: 57 11:24:21 -112.826617 3.521528 BFGS: 58 11:24:21 -113.318696 3.496096 BFGS: 59 11:24:21 -113.820404 3.450427 BFGS: 60 11:24:21 -114.301774 3.356552 BFGS: 61 11:24:21 -114.752781 3.235545 BFGS: 62 11:24:21 -115.191825 3.131107 BFGS: 63 11:24:21 -115.643473 3.029480 BFGS: 64 11:24:21 -116.108990 2.831223 BFGS: 65 11:24:21 -116.577022 2.869424 BFGS: 66 11:24:21 -117.100456 3.543943 BFGS: 67 11:24:21 -117.629725 6.397347 BFGS: 68 11:24:21 -117.952884 11.622779 BFGS: 69 11:24:22 -118.388604 6.032485 BFGS: 70 11:24:22 -118.800588 4.827398 BFGS: 71 11:24:22 -119.200804 4.374606 BFGS: 72 11:24:22 -119.600705 4.049753 BFGS: 73 11:24:22 -120.010973 3.763747 BFGS: 74 11:24:22 -120.410670 3.467976 BFGS: 75 11:24:22 -120.793219 3.230512 BFGS: 76 11:24:22 -121.164305 3.015202 BFGS: 77 11:24:22 -121.513072 2.932486 BFGS: 78 11:24:22 -121.853178 2.965319 BFGS: 79 11:24:22 -122.199973 3.001425 BFGS: 80 11:24:22 -122.552976 3.035937 BFGS: 81 11:24:22 -122.914675 3.114088 BFGS: 82 11:24:22 -123.282545 3.200076 BFGS: 83 11:24:22 -123.643804 3.263849 BFGS: 84 11:24:22 -124.000598 3.321317 BFGS: 85 11:24:22 -124.356039 3.412051 BFGS: 86 11:24:22 -124.734823 3.507690 BFGS: 87 11:24:22 -125.148893 3.604604 BFGS: 88 11:24:22 -125.787617 4.423248 BFGS: 89 11:24:22 -126.239485 4.390738 BFGS: 90 11:24:22 -126.716945 4.086807 BFGS: 91 11:24:23 -127.168879 3.804704 BFGS: 92 11:24:23 -127.594030 3.773246 BFGS: 93 11:24:23 -128.001770 3.746841 BFGS: 94 11:24:23 -128.400539 3.723336 BFGS: 95 11:24:23 -128.798648 3.714065 BFGS: 96 11:24:23 -129.211936 3.750681 BFGS: 97 11:24:23 -129.623170 3.797259 BFGS: 98 11:24:23 -130.043128 3.843799 BFGS: 99 11:24:23 -130.473667 3.890574 BFGS: 100 11:24:23 -130.911535 3.930410 BFGS: 101 11:24:23 -131.353897 3.961986 BFGS: 102 11:24:23 -131.794722 3.990762 BFGS: 103 11:24:23 -132.229479 4.023042 BFGS: 104 11:24:23 -132.655348 4.045322 BFGS: 105 11:24:23 -133.073428 4.088474 BFGS: 106 11:24:23 -133.482979 4.492426 BFGS: 107 11:24:23 -133.889739 5.606506 BFGS: 108 11:24:24 -134.290663 5.753114 BFGS: 109 11:24:24 -134.700956 5.635252 BFGS: 110 11:24:24 -135.107717 5.270473 BFGS: 111 11:24:24 -135.505536 4.499716 BFGS: 112 11:24:24 -135.884070 4.283518 BFGS: 113 11:24:24 -136.246839 4.380585 BFGS: 114 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5072.902383 BFGS: 790 11:24:57 -2347.178998 9202.877464 BFGS: 791 11:24:57 -2354.916729 9013.254630 BFGS: 792 11:24:57 -2347.126533 2606.881661 BFGS: 793 11:24:57 -2355.852577 6392.543515 BFGS: 794 11:24:57 -2351.294645 9156.791698 BFGS: 795 11:24:58 -2359.308531 5888.061755 BFGS: 796 11:24:58 -2360.804992 4515.520502 BFGS: 797 11:24:58 -2358.805136 6852.452605 BFGS: 798 11:24:58 -2361.801448 5089.128234 BFGS: 799 11:24:58 -2362.402766 4297.687788 BFGS: 800 11:24:58 -2362.841733 2587.366218 BFGS: 801 11:24:58 -2363.270790 1418.308253 BFGS: 802 11:24:58 -2363.485261 2817.575459 BFGS: 803 11:24:58 -2363.590489 983.776262 BFGS: 804 11:24:58 -2363.680067 907.896539 BFGS: 805 11:24:58 -2363.825428 811.998936 BFGS: 806 11:24:58 -2363.904848 748.148378 BFGS: 807 11:24:58 -2364.173240 1168.617100 BFGS: 808 11:24:58 -2364.546834 1146.591641 BFGS: 809 11:24:58 -2365.302675 1171.348236 BFGS: 810 11:24:58 -2365.975434 1353.254667 BFGS: 811 11:24:59 -2366.352180 1441.892423 BFGS: 812 11:24:59 -2366.680392 1533.582568 BFGS: 813 11:24:59 -2366.849502 1589.523890 BFGS: 814 11:24:59 -2367.043263 1618.542097 BFGS: 815 11:24:59 -2367.222901 1590.697159 BFGS: 816 11:24:59 -2367.391733 1499.678342 BFGS: 817 11:24:59 -2367.557618 1338.440008 BFGS: 818 11:24:59 -2367.746917 1311.478604 BFGS: 819 11:24:59 -2367.974387 1298.015397 BFGS: 820 11:24:59 -2368.237876 1459.451770 BFGS: 821 11:24:59 -2368.470225 1720.209511 BFGS: 822 11:24:59 -2368.669266 1895.344661 BFGS: 823 11:24:59 -2368.892689 1893.912687 BFGS: 824 11:24:59 -2369.073019 1807.905191 BFGS: 825 11:24:59 -2369.192751 1487.829555 BFGS: 826 11:24:59 -2369.293515 1446.364392 BFGS: 827 11:24:59 -2369.386660 1388.060872 BFGS: 828 11:24:59 -2369.510339 1389.528936 BFGS: 829 11:24:59 -2369.607733 1416.630246 BFGS: 830 11:24:59 -2369.784012 1498.573424 BFGS: 831 11:24:59 -2369.935558 1681.021969 BFGS: 832 11:24:59 -2370.145377 2025.552459 BFGS: 833 11:24:59 -2370.351197 2174.068384 BFGS: 834 11:24:59 -2370.684450 2374.337695 BFGS: 835 11:24:59 -2371.047088 2480.533946 BFGS: 836 11:25:00 -2371.459597 2465.718983 BFGS: 837 11:25:00 -2371.960768 2311.596713 BFGS: 838 11:25:00 -2372.588632 2255.027751 BFGS: 839 11:25:00 -2373.051655 2247.112056 BFGS: 840 11:25:00 -2370.739098 13060.446710 BFGS: 841 11:25:00 -2353.858068 5797.302924 BFGS: 842 11:25:00 -2362.029751 4883.220944 BFGS: 843 11:25:00 -2369.956921 6259.233003 BFGS: 844 11:25:00 -2367.989972 2525.034225 BFGS: 845 11:25:00 -2371.896582 2446.082365 BFGS: 846 11:25:00 -2369.532664 7492.330651 BFGS: 847 11:25:00 -2371.866798 6593.406678 BFGS: 848 11:25:00 -2368.364956 4545.597763 BFGS: 849 11:25:01 -2372.472853 5897.215901 BFGS: 850 11:25:01 -2372.540029 8740.254773 BFGS: 851 11:25:01 -2373.712486 2289.201641 BFGS: 852 11:25:01 -2373.882116 12065.620663 BFGS: 853 11:25:01 -2371.373203 17099.279068 BFGS: 854 11:25:02 -2364.436452 11492.098600 BFGS: 855 11:25:02 -2351.953658 3445.038943 BFGS: 856 11:25:02 -2365.058612 3289.163013 BFGS: 857 11:25:02 -2367.224508 7876.439118 BFGS: 858 11:25:02 -2369.739030 5603.941591 BFGS: 859 11:25:03 -2363.957940 4800.444086 BFGS: 860 11:25:03 -2362.944163 7934.636296 BFGS: 861 11:25:03 -2363.953486 4840.157004 BFGS: 862 11:25:03 -2369.069658 5265.808448 BFGS: 863 11:25:04 -2371.490580 6099.937243 BFGS: 864 11:25:04 -2373.030045 5679.412115 BFGS: 865 11:25:04 -2374.080909 13329.598221 BFGS: 866 11:25:04 -2375.206693 9302.915741 BFGS: 867 11:25:04 -2376.795468 11496.026412 BFGS: 868 11:25:04 -2376.365275 10756.433870 BFGS: 869 11:25:05 -2377.977666 8465.281855 BFGS: 870 11:25:05 -2378.506944 6226.026349 BFGS: 871 11:25:05 -2377.214549 18697.747875 BFGS: 872 11:25:05 -2378.562278 9406.178167 BFGS: 873 11:25:05 -2379.079559 3513.101799 BFGS: 874 11:25:06 -2379.392451 2641.478231 BFGS: 875 11:25:06 -2379.599394 2006.607563 BFGS: 876 11:25:06 -2379.748220 2734.639225 BFGS: 877 11:25:06 -2379.903165 3042.218520 BFGS: 878 11:25:06 -2380.373409 4079.872079 BFGS: 879 11:25:06 -2380.888013 2993.620481 BFGS: 880 11:25:07 -2380.785449 8251.660584 BFGS: 881 11:25:07 -2381.631455 2289.926685 BFGS: 882 11:25:07 -2382.084189 1509.905427 BFGS: 883 11:25:07 -2382.290966 1902.469142 BFGS: 884 11:25:07 -2382.511612 3537.256626 BFGS: 885 11:25:08 -2382.629838 2998.057928 BFGS: 886 11:25:08 -2382.834224 2507.274944 BFGS: 887 11:25:08 -2382.985741 2362.152554 BFGS: 888 11:25:09 -2383.283910 2815.322109 BFGS: 889 11:25:09 -2383.403120 2857.627486 BFGS: 890 11:25:09 -2383.510462 2714.580955 BFGS: 891 11:25:09 -2383.560724 2507.489703 BFGS: 892 11:25:09 -2383.652832 2015.521493 BFGS: 893 11:25:10 -2383.691585 2027.436898 BFGS: 894 11:25:10 -2383.771529 1955.102853 BFGS: 895 11:25:10 -2383.810112 2005.451827 BFGS: 896 11:25:10 -2383.840879 2050.332268 BFGS: 897 11:25:10 -2383.881160 2132.049132 BFGS: 898 11:25:11 -2383.903537 2126.881999 BFGS: 899 11:25:11 -2383.923598 2064.697311 BFGS: 900 11:25:11 -2383.939842 1978.959946 BFGS: 901 11:25:11 -2383.964327 1812.848133 BFGS: 902 11:25:12 -2383.986280 1673.799999 BFGS: 903 11:25:12 -2384.017322 1442.484362 BFGS: 904 11:25:12 -2384.053529 1324.482149 BFGS: 905 11:25:12 -2384.199824 1556.209270 BFGS: 906 11:25:13 -2384.342043 1305.346658 BFGS: 907 11:25:13 -2384.635931 1175.675686 BFGS: 908 11:25:13 -2384.693835 1271.119246 BFGS: 909 11:25:13 -2384.793308 1291.578811 BFGS: 910 11:25:13 -2384.827083 1038.811308 BFGS: 911 11:25:14 -2384.843500 1569.318850 BFGS: 912 11:25:14 -2384.863768 1803.580289 BFGS: 913 11:25:14 -2384.855717 1011.938156 BFGS: 914 11:25:14 -2384.886656 1185.332169 BFGS: 915 11:25:14 -2384.889401 2285.053090 BFGS: 916 11:25:15 -2384.911830 1295.106420 BFGS: 917 11:25:15 -2384.923732 1059.612398 BFGS: 918 11:25:15 -2384.941728 1039.191660 BFGS: 919 11:25:15 -2384.952708 1085.839652 BFGS: 920 11:25:15 -2384.964352 1261.256040 BFGS: 921 11:25:16 -2384.974374 1332.072999 BFGS: 922 11:25:16 -2384.987080 1383.758773 BFGS: 923 11:25:16 -2385.004037 1297.005557 BFGS: 924 11:25:16 -2385.035907 1407.903869 BFGS: 925 11:25:17 -2385.096223 1159.636807 BFGS: 926 11:25:17 -2385.272429 1368.403143 BFGS: 927 11:25:17 -2385.459181 1733.857147 BFGS: 928 11:25:17 -2385.614921 1858.725501 BFGS: 929 11:25:17 -2385.718795 1825.725120 BFGS: 930 11:25:18 -2385.786419 1683.704103 BFGS: 931 11:25:18 -2384.136001 118265.743642 BFGS: 932 11:25:18 -2377.015076 16747.942397 BFGS: 933 11:25:18 -2383.015333 9408.143423 BFGS: 934 11:25:18 -2384.616880 8389.370527 BFGS: 935 11:25:19 -2385.519510 6855.130127 BFGS: 936 11:25:19 -2384.612051 5287.422533 BFGS: 937 11:25:19 -2385.707628 4613.405648 BFGS: 938 11:25:19 -2385.376855 11385.055591 BFGS: 939 11:25:19 -2385.898429 1679.243091 BFGS: 940 11:25:20 -2385.944449 1213.120157 BFGS: 941 11:25:20 -2385.987071 1581.474132 BFGS: 942 11:25:20 -2386.007100 1260.839237 BFGS: 943 11:25:20 -2386.019235 739.214153 BFGS: 944 11:25:20 -2386.025338 577.304479 BFGS: 945 11:25:21 -2386.032071 800.990151 BFGS: 946 11:25:21 -2386.043372 953.608095 BFGS: 947 11:25:21 -2386.096941 655.470766 BFGS: 948 11:25:21 -2386.128971 653.108165 BFGS: 949 11:25:21 -2386.358289 864.978084 BFGS: 950 11:25:22 -2386.673108 772.815645 BFGS: 951 11:25:22 -2383.264962 29131.463756 BFGS: 952 11:25:22 -2386.201274 15732.290302 BFGS: 953 11:25:22 -2377.867562 4282.758573 BFGS: 954 11:25:22 -2383.541744 5540.188242 BFGS: 955 11:25:23 -2386.577726 13294.331050 BFGS: 956 11:25:23 -2381.517790 31275.869102 BFGS: 957 11:25:23 -2364.896393 14040.814413 BFGS: 958 11:25:23 -2351.346026 1681.452558 BFGS: 959 11:25:23 -2359.778055 3000.718752 BFGS: 960 11:25:23 -2370.211643 2935.485663 BFGS: 961 11:25:23 -2370.823015 3921.175556 BFGS: 962 11:25:23 -2375.656228 3256.689205 BFGS: 963 11:25:24 -2376.163554 3400.782164 BFGS: 964 11:25:24 -2377.057580 3467.064609 BFGS: 965 11:25:24 -2379.475938 3129.350234 BFGS: 966 11:25:24 -2400.262666 3167.603359 BFGS: 967 11:25:24 -2399.585126 3455.623290 BFGS: 968 11:25:24 -2385.317160 3621.587645 BFGS: 969 11:25:24 -2387.538358 3626.086533 BFGS: 970 11:25:24 -2387.823666 2838.274752 BFGS: 971 11:25:24 -2386.972722 2450.591863 BFGS: 972 11:25:25 -2390.905032 4428.623383 BFGS: 973 11:25:25 -2390.587320 5181.017994 BFGS: 974 11:25:25 -2393.916206 4485.105208 BFGS: 975 11:25:25 -2394.989376 2040.952061 BFGS: 976 11:25:25 -2395.546395 1826.982130 BFGS: 977 11:25:25 -2396.230432 2841.968265 BFGS: 978 11:25:25 -2396.031035 7811.034224 BFGS: 979 11:25:25 -2396.413601 4248.875386 BFGS: 980 11:25:25 -2395.649556 4058.251678 BFGS: 981 11:25:26 -2396.780548 1486.927797 BFGS: 982 11:25:26 -2396.789574 7153.736114 BFGS: 983 11:25:26 -2397.237068 1503.497340 BFGS: 984 11:25:26 -2397.446696 1435.147326 BFGS: 985 11:25:26 -2397.463836 36481.059784 BFGS: 986 11:25:26 -2397.203072 25236.911136 BFGS: 987 11:25:26 -2393.877297 2117.458846 BFGS: 988 11:25:26 -2396.322032 1381.056542 BFGS: 989 11:25:27 -2397.587484 5722.647868 BFGS: 990 11:25:27 -2398.172075 1272.360473 BFGS: 991 11:25:27 -2398.433084 1188.610265 BFGS: 992 11:25:27 -2398.387087 7896.732893 BFGS: 993 11:25:27 -2398.678712 3382.181857 BFGS: 994 11:25:27 -2398.777357 2082.036693 BFGS: 995 11:25:27 -2398.889526 1765.244293 BFGS: 996 11:25:27 -2398.868880 23397.857895 BFGS: 997 11:25:27 -2398.928758 7130.142378 BFGS: 998 11:25:28 -2398.813890 938.462904 BFGS: 999 11:25:28 -2398.970930 756.118380 BFGS: 1000 11:25:28 -2398.871960 12710.133159 BFGS: 1001 11:25:28 -2399.023044 730.897800 BFGS: 1002 11:25:28 -2399.058700 757.253777 BFGS: 1003 11:25:28 -2399.134368 12639.398515 BFGS: 1004 11:25:28 -2399.169684 2993.021878 BFGS: 1005 11:25:28 -2399.194368 1570.546465 BFGS: 1006 11:25:28 -2399.210941 7173.629801 BFGS: 1007 11:25:29 -2399.194836 28736.295603 BFGS: 1008 11:25:29 -2399.206855 1614.348524 BFGS: 1009 11:25:29 -2399.249732 1477.496953 BFGS: 1010 11:25:29 -2398.598173 72728.550669 BFGS: 1011 11:25:29 -2396.915655 29904.762221 BFGS: 1012 11:25:29 -2398.062786 17422.724629 BFGS: 1013 11:25:29 -2398.357968 5639.469271 BFGS: 1014 11:25:29 -2399.083476 3678.251855 BFGS: 1015 11:25:29 -2399.277887 3017.284279 BFGS: 1016 11:25:30 -2399.468125 3281.759711 BFGS: 1017 11:25:30 -2399.569701 2415.541186 BFGS: 1018 11:25:30 -2399.613234 1377.107741 BFGS: 1019 11:25:30 -2399.639045 1120.394224 BFGS: 1020 11:25:30 -2399.659280 1064.019134 BFGS: 1021 11:25:30 -2399.679428 992.252906 BFGS: 1022 11:25:30 -2399.707874 870.701263 BFGS: 1023 11:25:30 -2399.735746 759.437582 BFGS: 1024 11:25:31 -2399.761239 674.468534 BFGS: 1025 11:25:31 -2399.785284 982.243510 BFGS: 1026 11:25:31 -2399.823491 1443.537069 BFGS: 1027 11:25:31 -2399.885445 1790.790205 BFGS: 1028 11:25:31 -2399.973227 1866.636902 BFGS: 1029 11:25:32 -2400.050985 1695.172687 BFGS: 1030 11:25:32 -2400.094882 1443.743839 BFGS: 1031 11:25:32 -2400.113281 1210.753576 BFGS: 1032 11:25:32 -2400.124233 965.071689 BFGS: 1033 11:25:32 -2400.132148 716.627547 BFGS: 1034 11:25:32 -2400.139601 570.345183 BFGS: 1035 11:25:33 -2400.146337 578.788839 BFGS: 1036 11:25:33 -2400.152522 594.039806 BFGS: 1037 11:25:33 -2400.157478 602.229841 BFGS: 1038 11:25:33 -2400.164718 734.209319 BFGS: 1039 11:25:33 -2400.168691 782.821465 BFGS: 1040 11:25:34 -2400.179442 1065.042616 BFGS: 1041 11:25:34 -2400.188493 1138.735652 BFGS: 1042 11:25:34 -2400.217609 1292.323482 BFGS: 1043 11:25:34 -2400.275546 1387.155497 BFGS: 1044 11:25:34 -2400.409354 1491.230111 BFGS: 1045 11:25:35 -2400.620332 1210.712909 BFGS: 1046 11:25:35 -2400.822357 6810.881503 BFGS: 1047 11:25:35 -2398.939599 11696.722101 BFGS: 1048 11:25:35 -2398.671284 6389.158808 BFGS: 1049 11:25:35 -2396.100292 9948.760294 BFGS: 1050 11:25:36 -2400.499275 1300.629496 BFGS: 1051 11:25:36 -2400.542455 4984.395107 BFGS: 1052 11:25:36 -2400.757033 4497.594773 BFGS: 1053 11:25:36 -2400.799735 4721.891110 BFGS: 1054 11:25:36 -2400.857754 1832.589697 BFGS: 1055 11:25:37 -2400.933317 904.658559 BFGS: 1056 11:25:37 -2400.967674 2700.136100 BFGS: 1057 11:25:37 -2400.972566 1368.072848 BFGS: 1058 11:25:37 -2401.004559 733.332071 BFGS: 1059 11:25:37 -2400.963574 20087.890030 BFGS: 1060 11:25:38 -2401.014943 5275.712679 BFGS: 1061 11:25:38 -2401.000649 2043.123680 BFGS: 1062 11:25:38 -2401.024572 494.316052 BFGS: 1063 11:25:38 -2400.849455 52786.966106 BFGS: 1064 11:25:38 -2401.030371 710.657703 BFGS: 1065 11:25:38 -2401.034393 494.415932 BFGS: 1066 11:25:38 -2401.041349 1215.517228 BFGS: 1067 11:25:38 -2401.048011 6914.248510 BFGS: 1068 11:25:39 -2401.056574 2650.841452 BFGS: 1069 11:25:39 -2401.064157 3692.422499 BFGS: 1070 11:25:39 -2401.071887 1471.878051 Minimization stalled after 1071 steps. Maximum force component: 1994.0804986036376 eV/Angstrom Maximum stress component: 13.929802517461368 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.98492950e-01 6.05734668e-03 4.93903884e-01] [1.50705028e-03 9.93942653e-01 5.06096116e-01] [1.27311187e-03 9.93918297e-01 5.06111531e-01] [9.98726888e-01 6.08170278e-03 4.93888469e-01] [9.84768430e-01 2.30415960e-02 4.96554672e-01] [1.52315695e-02 9.76958404e-01 5.03445328e-01] [4.27616195e-05 9.93787801e-01 5.06200689e-01] [9.99957238e-01 6.21219886e-03 4.93799311e-01] [1.28500238e-03 6.31956041e-03 4.93733807e-01] [9.98714998e-01 9.93680440e-01 5.06266193e-01] [1.50460440e-03 9.93942322e-01 5.06096625e-01] [9.98495396e-01 6.05767783e-03 4.93903375e-01] [4.78778727e-04 6.25291860e-03 4.93768103e-01] [9.99521221e-01 9.93747081e-01 5.06231897e-01] [6.33249058e-01 5.78529930e-01 5.45875477e-01] [3.66750942e-01 4.21470070e-01 4.54124523e-01] [2.74139323e-01 1.54948421e-01 6.57206182e-01] [7.25860677e-01 8.45051579e-01 3.42793818e-01] [2.12531087e-01 3.06380786e-03 7.76472648e-01] [7.87468913e-01 9.96936192e-01 2.23527352e-01] [6.39960144e-01 6.36118048e-01 5.60223729e-02] [3.60039856e-01 3.63881952e-01 9.43977627e-01]] cellpar = Cell([[3.7831549355875773, -0.5136547427861605, 1.8966342189469125], [1.42665804184262, 3.2425768911543336, 2.6320208736133117], [1.7444596408919721, 2.574285564305794, 7.0260383098039325]]) forces = [[-6.76506146e+02 -1.17151409e+03 1.99408050e+03] [ 6.76506146e+02 1.17151409e+03 -1.99408050e+03] [-3.51770587e+02 -2.68204285e+02 1.37691225e+02] [ 3.51770587e+02 2.68204285e+02 -1.37691225e+02] [ 7.85575391e+01 1.51102074e+00 4.46508425e+01] [-7.85575391e+01 -1.51102074e+00 -4.46508425e+01] [-1.27368999e+01 3.25242920e+02 -2.28191988e+02] [ 1.27368999e+01 -3.25242920e+02 2.28191988e+02] [ 8.48666307e+01 4.00168139e+02 -1.64739786e+02] [-8.48666307e+01 -4.00168139e+02 1.64739786e+02] [-1.02140854e+03 -1.77758057e+02 1.60158169e+03] [ 1.02140854e+03 1.77758057e+02 -1.60158169e+03] [-1.04308635e+01 5.06636478e+02 3.17664651e+02] [ 1.04308635e+01 -5.06636478e+02 -3.17664651e+02] [ 1.05600118e+02 4.50150909e+01 1.43510064e+01] [-1.05600118e+02 -4.50150909e+01 -1.43510064e+01] [-8.62871546e+01 -1.19808441e+02 6.70108412e+01] [ 8.62871546e+01 1.19808441e+02 -6.70108412e+01] [ 9.60139464e+00 -3.73560109e+01 -2.30506179e+01] [-9.60139464e+00 3.73560109e+01 2.30506179e+01] [-8.90694481e+00 -9.76983206e+01 9.74140801e+01] [ 8.90694481e+00 9.76983206e+01 -9.74140801e+01]] stress = [-13.92980252 -1.0001778 -1.93035162 0.12730978 9.46092274 0.74644044] energy per atom = -109.1396312164281 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.09494782 0.84670575 0.98661931] [0.55806074 0.81859301 0.05634668] [0.87276614 0.53819515 0.10615909] [0.29595614 0.42879962 0.11819207] [0.52752196 0.19846009 0.21827623] [0.99576091 0.03612386 0.20964443] [0.57235345 0.73970636 0.27799887] [0.1920895 0.12191137 0.08542944] [0.21043973 0.64207915 0.04274556] [0.58934333 0.48141207 0.19559846] [0.66361764 0.96425516 0.19853512]] spacegroup = 2 cell = [[5.6586, 0, 0], [-1.8104636227839, 6.517409233014, 0], [0.69028516402992, -1.5525996840508, 11.733208937601]] ========================================= Step Time Energy fmax BFGS: 0 11:25:41 -49.429253 2.367579 BFGS: 1 11:25:41 -50.142462 2.311817 BFGS: 2 11:25:41 -51.192655 2.401169 BFGS: 3 11:25:41 -52.245068 2.642671 BFGS: 4 11:25:41 -53.289097 2.521208 BFGS: 5 11:25:41 -54.260733 2.396971 BFGS: 6 11:25:41 -55.169030 2.311538 BFGS: 7 11:25:41 -56.021199 2.344089 BFGS: 8 11:25:41 -56.858676 2.542929 BFGS: 9 11:25:41 -57.678043 2.821926 BFGS: 10 11:25:41 -58.478931 3.089603 BFGS: 11 11:25:41 -59.254034 3.373469 BFGS: 12 11:25:41 -60.009406 3.664724 BFGS: 13 11:25:41 -60.753690 3.907901 BFGS: 14 11:25:41 -61.483087 4.027101 BFGS: 15 11:25:41 -62.191318 4.016421 BFGS: 16 11:25:41 -62.884098 3.982394 BFGS: 17 11:25:41 -63.564974 3.915535 BFGS: 18 11:25:41 -64.233043 3.819197 BFGS: 19 11:25:41 -64.881732 3.710192 BFGS: 20 11:25:41 -65.507314 3.602534 BFGS: 21 11:25:41 -66.111532 3.465781 BFGS: 22 11:25:41 -66.690367 3.328840 BFGS: 23 11:25:41 -67.246475 3.100250 BFGS: 24 11:25:41 -67.785925 2.693371 BFGS: 25 11:25:41 -68.288054 2.613394 BFGS: 26 11:25:41 -68.794085 2.831848 BFGS: 27 11:25:41 -69.286935 3.023214 BFGS: 28 11:25:41 -69.781231 3.053615 BFGS: 29 11:25:41 -70.229028 2.833993 BFGS: 30 11:25:41 -70.644092 2.722646 BFGS: 31 11:25:41 -71.054029 2.725411 BFGS: 32 11:25:41 -71.527204 2.692586 BFGS: 33 11:25:41 -72.007044 2.641328 BFGS: 34 11:25:41 -72.485968 2.567265 BFGS: 35 11:25:41 -72.964274 2.455023 BFGS: 36 11:25:41 -73.441424 2.350800 BFGS: 37 11:25:41 -73.974068 2.491411 BFGS: 38 11:25:41 -74.625590 2.098766 BFGS: 39 11:25:41 -75.207817 2.015527 BFGS: 40 11:25:41 -75.837403 2.310250 BFGS: 41 11:25:41 -76.523072 2.726884 BFGS: 42 11:25:41 -77.362911 3.282719 BFGS: 43 11:25:41 -78.115238 2.957172 BFGS: 44 11:25:41 -78.907611 3.944576 BFGS: 45 11:25:41 -79.926336 3.568583 BFGS: 46 11:25:41 -80.929793 4.429061 BFGS: 47 11:25:41 -82.209770 4.724405 BFGS: 48 11:25:41 -83.559658 4.834521 BFGS: 49 11:25:41 -84.942618 4.934706 BFGS: 50 11:25:41 -86.282989 9.049253 BFGS: 51 11:25:41 -87.117609 24.456284 BFGS: 52 11:25:41 -88.246428 61.496119 BFGS: 53 11:25:41 -89.072908 12.772539 BFGS: 54 11:25:41 -89.963912 12.528679 BFGS: 55 11:25:41 -90.825545 11.744121 BFGS: 56 11:25:41 -91.664072 11.281860 BFGS: 57 11:25:41 -92.495564 11.331211 BFGS: 58 11:25:41 -93.351146 12.107464 BFGS: 59 11:25:41 -94.255722 15.938382 BFGS: 60 11:25:41 -95.218033 27.365389 BFGS: 61 11:25:41 -95.701278 88.157352 BFGS: 62 11:25:41 -94.270762 26.485285 BFGS: 63 11:25:41 -96.045244 18.659904 BFGS: 64 11:25:41 -97.298397 11.794074 BFGS: 65 11:25:41 -98.430388 12.304060 BFGS: 66 11:25:41 -99.278966 14.194869 BFGS: 67 11:25:41 -100.012294 15.330125 BFGS: 68 11:25:41 -100.752922 16.436880 BFGS: 69 11:25:41 -101.497526 17.776951 BFGS: 70 11:25:41 -102.241050 19.277039 BFGS: 71 11:25:41 -102.965051 20.531675 BFGS: 72 11:25:41 -103.639299 20.514005 BFGS: 73 11:25:41 -104.284490 20.345865 BFGS: 74 11:25:41 -104.901497 19.812873 BFGS: 75 11:25:41 -105.510237 19.443560 BFGS: 76 11:25:41 -106.201792 24.827273 BFGS: 77 11:25:41 -106.789310 22.295603 BFGS: 78 11:25:41 -107.366081 23.766256 BFGS: 79 11:25:41 -107.910848 27.371644 BFGS: 80 11:25:41 -108.691391 18.798913 BFGS: 81 11:25:41 -109.409332 18.096017 BFGS: 82 11:25:41 -110.116813 17.545615 BFGS: 83 11:25:42 -110.960207 17.035860 BFGS: 84 11:25:42 -111.878757 17.264751 BFGS: 85 11:25:42 -112.960639 17.390729 BFGS: 86 11:25:42 -114.039292 17.422801 BFGS: 87 11:25:42 -115.100303 17.461487 BFGS: 88 11:25:42 -116.151774 17.401342 BFGS: 89 11:25:42 -117.193254 17.276158 BFGS: 90 11:25:42 -118.228244 17.090748 BFGS: 91 11:25:42 -119.261662 16.853775 BFGS: 92 11:25:42 -120.291374 16.578748 BFGS: 93 11:25:42 -121.319117 16.282494 BFGS: 94 11:25:42 -122.344564 16.011600 BFGS: 95 11:25:42 -123.380635 15.790079 BFGS: 96 11:25:42 -124.444652 15.599480 BFGS: 97 11:25:42 -125.544190 15.373046 BFGS: 98 11:25:42 -126.672790 15.065805 BFGS: 99 11:25:42 -127.778753 14.510379 BFGS: 100 11:25:42 -128.817574 13.788207 BFGS: 101 11:25:42 -129.784104 14.685359 BFGS: 102 11:25:42 -130.707688 15.661913 BFGS: 103 11:25:42 -131.631333 16.703513 BFGS: 104 11:25:42 -132.533840 17.722029 BFGS: 105 11:25:42 -133.378424 18.703815 BFGS: 106 11:25:42 -134.218847 19.719078 BFGS: 107 11:25:42 -135.071486 20.674814 BFGS: 108 11:25:42 -135.979033 21.433332 BFGS: 109 11:25:42 -136.948168 22.551237 BFGS: 110 11:25:42 -137.914524 24.060043 BFGS: 111 11:25:42 -138.590185 21.759131 BFGS: 112 11:25:42 -139.234718 30.525248 BFGS: 113 11:25:42 -139.367695 119.434166 BFGS: 114 11:25:42 -138.968423 25.815537 BFGS: 115 11:25:42 -139.447779 61.270078 BFGS: 116 11:25:42 -141.005919 27.077136 BFGS: 117 11:25:42 -141.534816 36.231785 BFGS: 118 11:25:42 -142.298814 43.910387 BFGS: 119 11:25:42 -143.187685 52.976012 BFGS: 120 11:25:42 -143.859449 280.500933 BFGS: 121 11:25:42 -142.021174 456.274930 BFGS: 122 11:25:42 -140.949199 157.165836 BFGS: 123 11:25:42 -142.361415 133.272950 BFGS: 124 11:25:42 -141.698331 76.998270 BFGS: 125 11:25:42 -142.623918 99.736091 BFGS: 126 11:25:42 -142.047114 66.101484 BFGS: 127 11:25:42 -142.266610 52.740783 BFGS: 128 11:25:42 -143.207087 42.939538 BFGS: 129 11:25:42 -142.841888 120.856252 BFGS: 130 11:25:42 -142.827629 167.055420 BFGS: 131 11:25:42 -142.858663 61.003769 BFGS: 132 11:25:42 -143.563133 47.029341 BFGS: 133 11:25:42 -143.663636 52.164794 BFGS: 134 11:25:42 -142.920747 101.345454 BFGS: 135 11:25:42 -141.055808 212.537562 BFGS: 136 11:25:42 -142.364649 127.485670 BFGS: 137 11:25:42 -141.878358 82.556073 BFGS: 138 11:25:42 -142.686722 112.503102 BFGS: 139 11:25:42 -142.600320 96.917944 BFGS: 140 11:25:42 -143.731604 56.176251 BFGS: 141 11:25:42 -144.053327 52.779751 BFGS: 142 11:25:42 -142.224974 151.523036 BFGS: 143 11:25:42 -143.514143 63.373967 BFGS: 144 11:25:42 -144.145423 26.718151 BFGS: 145 11:25:42 -144.244305 25.088775 BFGS: 146 11:25:42 -144.409841 17.842012 BFGS: 147 11:25:42 -144.595616 39.205274 BFGS: 148 11:25:42 -144.610902 64.646588 BFGS: 149 11:25:42 -144.440333 91.194907 BFGS: 150 11:25:42 -144.379701 105.577682 BFGS: 151 11:25:42 -144.886378 23.061618 BFGS: 152 11:25:42 -144.039504 148.469845 BFGS: 153 11:25:42 -142.746274 93.324659 BFGS: 154 11:25:42 -143.127842 235.790625 BFGS: 155 11:25:42 -143.775435 124.229558 BFGS: 156 11:25:42 -144.461694 87.694937 BFGS: 157 11:25:42 -144.777952 71.868362 BFGS: 158 11:25:42 -144.931527 106.682356 BFGS: 159 11:25:43 -145.103889 50.465145 BFGS: 160 11:25:43 -145.221671 40.537277 BFGS: 161 11:25:43 -144.934672 568.072667 BFGS: 162 11:25:43 -145.280767 207.676358 BFGS: 163 11:25:43 -144.992700 154.121228 BFGS: 164 11:25:43 -145.309219 70.631764 BFGS: 165 11:25:43 -145.397671 316.088971 BFGS: 166 11:25:43 -145.503580 73.228217 BFGS: 167 11:25:43 -145.582977 28.715627 BFGS: 168 11:25:43 -145.742621 71.332749 BFGS: 169 11:25:43 -145.873174 185.227262 BFGS: 170 11:25:43 -145.753256 1311.356282 BFGS: 171 11:25:43 -145.232703 4373.084428 BFGS: 172 11:25:43 -143.520244 1854.540389 BFGS: 173 11:25:43 -143.779596 436.709182 BFGS: 174 11:25:43 -144.317905 286.220677 BFGS: 175 11:25:43 -144.757316 148.394810 BFGS: 176 11:25:43 -145.300782 181.153309 BFGS: 177 11:25:43 -145.552388 232.927401 BFGS: 178 11:25:43 -145.821870 281.550579 BFGS: 179 11:25:43 -146.090121 339.813152 BFGS: 180 11:25:43 -146.350518 174.948990 BFGS: 181 11:25:43 -146.525558 131.243430 BFGS: 182 11:25:43 -146.715973 140.003202 BFGS: 183 11:25:43 -143.974925 612.549195 BFGS: 184 11:25:43 -146.917428 262.708261 BFGS: 185 11:25:43 -146.972042 222.393091 BFGS: 186 11:25:43 -147.117824 126.387702 BFGS: 187 11:25:43 -147.222622 308.939497 BFGS: 188 11:25:43 -147.350696 225.924586 BFGS: 189 11:25:43 -147.474883 195.337279 BFGS: 190 11:25:43 -147.602140 167.093027 BFGS: 191 11:25:43 -147.724941 134.661389 BFGS: 192 11:25:43 -147.849663 137.125283 BFGS: 193 11:25:43 -147.969422 295.318652 BFGS: 194 11:25:43 -148.086495 385.590981 BFGS: 195 11:25:43 -148.206873 470.258677 BFGS: 196 11:25:43 -148.345528 518.032123 BFGS: 197 11:25:43 -148.498744 522.861361 BFGS: 198 11:25:43 -148.661984 516.800057 BFGS: 199 11:25:44 -148.840945 495.929093 BFGS: 200 11:25:44 -149.025668 483.109456 BFGS: 201 11:25:44 -149.261408 766.341683 BFGS: 202 11:25:44 -149.551659 1020.275323 BFGS: 203 11:25:44 -149.822046 1662.343632 BFGS: 204 11:25:44 -150.362686 826.427113 BFGS: 205 11:25:44 -150.566893 4140.637348 BFGS: 206 11:25:44 -150.997812 1823.644584 BFGS: 207 11:25:44 -151.343185 1766.777053 BFGS: 208 11:25:44 -151.714510 1615.994396 BFGS: 209 11:25:44 -152.130416 1278.872603 BFGS: 210 11:25:44 -152.521886 716.883762 BFGS: 211 11:25:44 -152.875063 381.890824 BFGS: 212 11:25:44 -153.198396 838.673389 BFGS: 213 11:25:44 -153.508789 974.035673 BFGS: 214 11:25:44 -153.829696 1072.837893 BFGS: 215 11:25:44 -154.156374 1189.784192 BFGS: 216 11:25:44 -154.490845 1255.894236 BFGS: 217 11:25:44 -154.841971 1349.457517 BFGS: 218 11:25:44 -155.197131 1504.631057 BFGS: 219 11:25:44 -155.569660 1684.133929 BFGS: 220 11:25:44 -155.914002 1657.051626 BFGS: 221 11:25:44 -156.264319 1598.980528 BFGS: 222 11:25:44 -156.612906 1616.237506 BFGS: 223 11:25:44 -156.955169 1500.838997 BFGS: 224 11:25:44 -157.275933 1427.150164 BFGS: 225 11:25:44 -157.576965 1330.919599 BFGS: 226 11:25:44 -157.931771 1256.092414 BFGS: 227 11:25:44 -158.239422 1272.703529 BFGS: 228 11:25:44 -158.004645 1651.725969 BFGS: 229 11:25:44 -158.535693 1166.651887 BFGS: 230 11:25:44 -159.000066 1139.431111 BFGS: 231 11:25:45 -159.429703 1093.969626 BFGS: 232 11:25:45 -159.722274 993.369366 BFGS: 233 11:25:45 -159.944033 905.345503 BFGS: 234 11:25:45 -160.184797 730.425681 BFGS: 235 11:25:45 -160.442566 655.577380 BFGS: 236 11:25:45 -160.743032 566.090700 BFGS: 237 11:25:45 -161.085659 527.816704 BFGS: 238 11:25:45 -161.457261 480.955803 BFGS: 239 11:25:45 -161.860515 457.823592 BFGS: 240 11:25:45 -162.273473 429.381129 BFGS: 241 11:25:45 -162.691289 416.052794 BFGS: 242 11:25:45 -163.100993 398.082560 BFGS: 243 11:25:45 -163.503490 387.627839 BFGS: 244 11:25:45 -163.899209 375.804142 BFGS: 245 11:25:45 -164.296686 369.175446 BFGS: 246 11:25:45 -164.687562 360.111315 BFGS: 247 11:25:45 -165.077650 351.444754 BFGS: 248 11:25:45 -165.462331 342.057114 BFGS: 249 11:25:45 -165.839585 332.980777 BFGS: 250 11:25:45 -166.206163 323.503567 BFGS: 251 11:25:45 -166.562476 314.262481 BFGS: 252 11:25:45 -166.908328 304.480948 BFGS: 253 11:25:45 -167.242467 294.720256 BFGS: 254 11:25:45 -167.563636 287.455522 BFGS: 255 11:25:45 -167.871557 291.894795 BFGS: 256 11:25:45 -168.166166 296.647265 BFGS: 257 11:25:46 -168.448035 301.676407 BFGS: 258 11:25:46 -168.718057 306.918383 BFGS: 259 11:25:46 -168.976187 312.405047 BFGS: 260 11:25:46 -169.225132 317.939017 BFGS: 261 11:25:46 -169.466444 323.234817 BFGS: 262 11:25:46 -169.700252 328.134549 BFGS: 263 11:25:46 -169.926746 332.399815 BFGS: 264 11:25:46 -170.144950 335.860959 BFGS: 265 11:25:46 -170.344584 338.021304 BFGS: 266 11:25:46 -170.540656 337.568732 BFGS: 267 11:25:46 -170.733162 331.533565 BFGS: 268 11:25:46 -170.816860 322.610384 BFGS: 269 11:25:46 -171.003521 299.179605 BFGS: 270 11:25:46 -170.790317 264.773539 BFGS: 271 11:25:46 -170.862423 287.635661 BFGS: 272 11:25:46 -171.159541 303.546877 BFGS: 273 11:25:46 -171.402035 287.237395 BFGS: 274 11:25:46 -171.628180 240.130502 BFGS: 275 11:25:46 -171.828472 156.692075 BFGS: 276 11:25:46 -171.992013 138.135683 BFGS: 277 11:25:46 -172.142568 219.696987 BFGS: 278 11:25:46 -172.318288 213.057259 BFGS: 279 11:25:46 -172.510596 262.446185 BFGS: 280 11:25:46 -172.722735 348.266939 BFGS: 281 11:25:46 -172.633415 424.389161 BFGS: 282 11:25:47 -172.400485 513.924796 BFGS: 283 11:25:47 -172.870248 224.676047 BFGS: 284 11:25:47 -173.101414 194.240051 BFGS: 285 11:25:47 -173.330989 196.743979 BFGS: 286 11:25:47 -173.574444 266.459411 BFGS: 287 11:25:47 -173.788551 324.775706 BFGS: 288 11:25:47 -174.118995 299.971289 BFGS: 289 11:25:47 -174.526810 252.327017 BFGS: 290 11:25:47 -174.968854 205.421535 BFGS: 291 11:25:47 -175.456385 149.155856 BFGS: 292 11:25:47 -175.903442 155.004757 BFGS: 293 11:25:47 -176.315905 177.340110 BFGS: 294 11:25:47 -176.700631 189.560874 BFGS: 295 11:25:47 -177.067460 201.729132 BFGS: 296 11:25:47 -177.423884 270.895812 BFGS: 297 11:25:47 -177.776670 336.956922 BFGS: 298 11:25:47 -178.131931 399.315402 BFGS: 299 11:25:47 -178.489287 455.105189 BFGS: 300 11:25:47 -178.834957 502.320882 BFGS: 301 11:25:47 -179.175538 542.424674 BFGS: 302 11:25:47 -179.515790 576.968128 BFGS: 303 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BFGS: 611 11:25:58 -253.040369 1483.535665 BFGS: 612 11:25:58 -253.061422 1502.017861 BFGS: 613 11:25:58 -253.084712 1538.135795 BFGS: 614 11:25:59 -253.110952 1584.440882 BFGS: 615 11:25:59 -253.145916 1655.541899 BFGS: 616 11:25:59 -253.193990 1793.220924 BFGS: 617 11:25:59 -253.219590 1807.965491 BFGS: 618 11:25:59 -253.240325 1802.743241 BFGS: 619 11:25:59 -253.259870 1789.537537 BFGS: 620 11:25:59 -253.278959 1773.081458 BFGS: 621 11:25:59 -253.297747 1754.684576 BFGS: 622 11:25:59 -253.316298 1735.426473 BFGS: 623 11:25:59 -253.334615 1715.750703 BFGS: 624 11:25:59 -253.352698 1696.140690 BFGS: 625 11:25:59 -253.370527 1676.756213 BFGS: 626 11:25:59 -253.388090 1657.947267 BFGS: 627 11:25:59 -253.405364 1639.666190 BFGS: 628 11:25:59 -253.422342 1622.514451 BFGS: 629 11:25:59 -253.438988 1605.686658 BFGS: 630 11:25:59 -253.455324 1592.230930 BFGS: 631 11:25:59 -253.471187 1573.076578 BFGS: 632 11:25:59 -253.486679 1575.492221 BFGS: 633 11:25:59 -253.501655 1558.194078 BFGS: 634 11:25:59 -253.516177 1556.594507 BFGS: 635 11:25:59 -253.530396 1551.432924 BFGS: 636 11:25:59 -253.544028 1569.951743 BFGS: 637 11:25:59 -253.555975 1579.858729 BFGS: 638 11:25:59 -253.568420 1603.162481 BFGS: 639 11:25:59 -253.580453 1684.247492 BFGS: 640 11:25:59 -253.589936 1709.817884 BFGS: 641 11:25:59 -253.599947 1672.719643 BFGS: 642 11:25:59 -253.608780 1737.870652 BFGS: 643 11:26:00 -253.630530 1710.275643 BFGS: 644 11:26:00 -253.644585 1707.974650 BFGS: 645 11:26:00 -253.663410 1678.866250 BFGS: 646 11:26:00 -253.681835 1671.850937 BFGS: 647 11:26:00 -253.698272 1618.013093 BFGS: 648 11:26:00 -253.715425 1607.782098 BFGS: 649 11:26:00 -253.730683 1617.556348 BFGS: 650 11:26:00 -253.745844 1631.183939 BFGS: 651 11:26:00 -253.761638 1647.194328 BFGS: 652 11:26:00 -253.778286 1662.100312 BFGS: 653 11:26:00 -253.795234 1674.537191 BFGS: 654 11:26:00 -253.812001 1683.007563 BFGS: 655 11:26:00 -253.828659 1693.005324 BFGS: 656 11:26:00 -253.845747 1697.574332 BFGS: 657 11:26:00 -253.860614 1689.157280 BFGS: 658 11:26:00 -253.877143 1669.729229 BFGS: 659 11:26:00 -253.891273 1650.619037 BFGS: 660 11:26:00 -253.907037 1638.048051 BFGS: 661 11:26:00 -253.919692 1640.820259 BFGS: 662 11:26:00 -253.929321 1653.724482 BFGS: 663 11:26:00 -253.937459 1668.249882 BFGS: 664 11:26:00 -253.945498 1681.634018 BFGS: 665 11:26:00 -253.954188 1691.491662 BFGS: 666 11:26:00 -253.963951 1698.018220 BFGS: 667 11:26:00 -253.974774 1701.103910 BFGS: 668 11:26:00 -253.986558 1701.767931 BFGS: 669 11:26:00 -253.999080 1700.454945 BFGS: 670 11:26:00 -254.012169 1697.811911 BFGS: 671 11:26:00 -254.025558 1694.164959 BFGS: 672 11:26:01 -254.038900 1689.944802 BFGS: 673 11:26:01 -254.052114 1685.367481 BFGS: 674 11:26:01 -254.065109 1680.660114 BFGS: 675 11:26:01 -254.077777 1675.999675 BFGS: 676 11:26:01 -254.090000 1671.587322 BFGS: 677 11:26:01 -254.101643 1667.644783 BFGS: 678 11:26:01 -254.112561 1664.450247 BFGS: 679 11:26:01 -254.122593 1662.373272 BFGS: 680 11:26:01 -254.131569 1661.953712 BFGS: 681 11:26:01 -254.139316 1664.069756 BFGS: 682 11:26:01 -254.145701 1670.433894 BFGS: 683 11:26:01 -254.150795 1685.438184 BFGS: 684 11:26:01 -254.153912 1699.420441 BFGS: 685 11:26:01 -254.161223 1765.033483 BFGS: 686 11:26:01 -254.167067 1824.939964 BFGS: 687 11:26:01 -254.173479 1894.514078 BFGS: 688 11:26:01 -254.180678 1982.708705 BFGS: 689 11:26:01 -254.188993 2103.201396 BFGS: 690 11:26:01 -254.198189 2265.459605 BFGS: 691 11:26:01 -254.208101 2483.625954 BFGS: 692 11:26:01 -254.218229 2765.830112 BFGS: 693 11:26:01 -254.228407 3103.243511 BFGS: 694 11:26:01 -254.238732 3410.248823 BFGS: 695 11:26:01 -254.248703 3570.298492 BFGS: 696 11:26:01 -254.258543 3674.318587 BFGS: 697 11:26:01 -254.269987 3729.158892 BFGS: 698 11:26:01 -254.284448 3817.951129 BFGS: 699 11:26:01 -254.303560 3935.712111 BFGS: 700 11:26:01 -254.328148 4193.386224 BFGS: 701 11:26:01 -254.359483 4584.565424 BFGS: 702 11:26:02 -254.394468 5237.452641 BFGS: 703 11:26:02 -254.435374 5777.609816 BFGS: 704 11:26:02 -254.470955 6716.881454 BFGS: 705 11:26:02 -254.511421 6092.225663 BFGS: 706 11:26:02 -254.561695 5245.810577 BFGS: 707 11:26:02 -254.595650 3106.562218 BFGS: 708 11:26:02 -254.594017 5037.834375 BFGS: 709 11:26:02 -254.647048 2756.896401 BFGS: 710 11:26:02 -254.702193 2171.011201 BFGS: 711 11:26:02 -254.725757 3806.855588 BFGS: 712 11:26:02 -254.763263 1990.902670 BFGS: 713 11:26:02 -254.785697 2311.815599 BFGS: 714 11:26:02 -254.805418 2090.835241 BFGS: 715 11:26:02 -254.824049 1819.051891 BFGS: 716 11:26:02 -254.840532 1728.918517 BFGS: 717 11:26:02 -254.855553 1598.334024 BFGS: 718 11:26:02 -254.868724 1512.643513 BFGS: 719 11:26:02 -254.880206 1428.633929 BFGS: 720 11:26:02 -254.889974 1378.148724 BFGS: 721 11:26:02 -254.898230 1376.016264 BFGS: 722 11:26:02 -254.905298 1734.068846 BFGS: 723 11:26:02 -254.911711 2084.720528 BFGS: 724 11:26:02 -254.918096 2419.077556 BFGS: 725 11:26:02 -254.925109 2785.275226 BFGS: 726 11:26:02 -254.933309 3247.495999 Minimization stalled after 727 steps. Maximum force component: 3985.158456367154 eV/Angstrom Maximum stress component: 0.029556196846687886 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.15677578e-01 2.42283616e-01 2.66858745e-01] [7.84322422e-01 7.57716384e-01 7.33141255e-01] [3.63317593e-06 5.00013404e-01 4.83775573e-06] [9.99996367e-01 4.99986596e-01 9.99995162e-01] [9.99999986e-01 4.99999851e-01 9.99999954e-01] [1.36323812e-08 5.00000149e-01 4.63113226e-08] [2.15561250e-01 2.42705406e-01 2.66432163e-01] [7.84438750e-01 7.57294594e-01 7.33567837e-01] [2.15208744e-01 2.43746905e-01 2.65429696e-01] [7.84791256e-01 7.56253095e-01 7.34570304e-01] [2.20352529e-01 2.38035830e-01 2.71266287e-01] [7.79647471e-01 7.61964170e-01 7.28733713e-01] [4.94940207e-01 4.48129642e-02 5.18753465e-01] [5.05059793e-01 9.55187036e-01 4.81246535e-01] [4.12726724e-01 4.00859897e-01 8.47233584e-02] [5.87273276e-01 5.99140103e-01 9.15276642e-01] [3.17383473e-01 9.10185709e-01 9.61597346e-02] [6.82616527e-01 8.98142915e-02 9.03840265e-01] [4.00110124e-01 6.59357298e-01 3.79159444e-01] [5.99889876e-01 3.40642702e-01 6.20840556e-01] [9.02196434e-01 8.39693651e-01 1.64587823e-01] [9.78035663e-02 1.60306349e-01 8.35412177e-01]] cellpar = Cell([[4.320738713701057, 0.33355110338614363, -0.9112671750886155], [-2.399629834884581, 5.628099463507571, 0.08540533964110728], [4.353567109865532, -2.227144022760744, 10.593202092470198]]) forces = [[-1.50968181e+01 2.88083504e+01 2.83841788e+01] [ 1.50968181e+01 -2.88083504e+01 -2.83841788e+01] [ 3.98515846e+03 2.02849516e+02 -6.75185678e+02] [-3.98515846e+03 -2.02849516e+02 6.75185678e+02] [ 3.37813259e+03 -3.70642445e+01 -3.02700702e+02] [-3.37813259e+03 3.70642445e+01 3.02700702e+02] [ 1.34087829e+01 1.04435020e+00 -5.21038721e+00] [-1.34087829e+01 -1.04435020e+00 5.21038721e+00] [ 2.01213109e+01 -2.45778964e+01 -2.23123684e+01] [-2.01213109e+01 2.45778964e+01 2.23123684e+01] [-1.81668712e+01 -5.01098247e+00 -1.20984970e+00] [ 1.81668712e+01 5.01098247e+00 1.20984970e+00] [ 7.60995701e-01 -2.31206503e+00 -2.07751029e+00] [-7.60995701e-01 2.31206503e+00 2.07751029e+00] [-1.73561001e-01 2.15015078e-01 1.47639091e+00] [ 1.73561001e-01 -2.15015078e-01 -1.47639091e+00] [-8.58401446e-02 -7.09295850e-01 9.89309855e-01] [ 8.58401446e-02 7.09295850e-01 -9.89309855e-01] [-5.76161065e-02 8.08462782e-01 2.46812543e-01] [ 5.76161065e-02 -8.08462782e-01 -2.46812543e-01] [-1.20932022e-01 2.01373835e-01 6.73809908e-01] [ 1.20932022e-01 -2.01373835e-01 -6.73809908e-01]] stress = [ 0.0295562 0.00869083 0.02683884 -0.00468808 0.02625773 -0.027466 ] energy per atom = -11.587877681422428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2