element(s): ['O', 'Ti'] AFLOW prototype label: A9B5_aP28_1_18a_10a 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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7479', '1.2623741', '1.5112302', '70.2656', '74.379', '71.2998', '0.74916802', '0.96336211', '0.4791692', '0.23658991', '0.030607546', '0.52323792', '0.49710273', '0.3020473', '0.56532543', '0.86924967', '0.36494173', '0.6438348', '0.081352473', '0.64264049', '0.68804305', '0.59721754', '0.69253586', '0.74431244', '0.76650142', '0.98126782', '0.78472035', '0.18076786', '0.017097246', '0.88596684', '0.91632826', '0.37954769', '0.97797829', '0.077825283', '0.63734943', '0.03086138', '0.80687559', '0.97687765', '0.14189149', '0.26456506', '0.028115287', '0.18984987', '0.42700655', '0.2909185', '0.24347456', '0.9014767', '0.33487177', '0.31333337', '0.1450827', '0.65245692', '0.34275833', '0.58816647', '0.6891195', '0.42574753', '0.44611757', '0.31653609', '0.91495997', '0.52894243', '0.69338011', '0.077130773', '0.17586479', '0.33411505', '0.10324323', '0.52574852', '0.48655424', '0.31542676', '0.516249', '0.99242841', '0.3168383', '0.89528547', '0.6554933', '0.5345931', '0.89694442', '0.15834059', '0.52894287', '0.45225503', '0.50973922', '0.68372979', '0.44572289', '0.0098704764', '0.69225003', '0.82072186', '0.67800296', '0.90018762', '0.16817635', '0.83423587', '0.10982242', '0.81269544', '0.18154683', '0.90237032'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.74916802 0.96336211 0.4791692 ] [0.23658991 0.03060755 0.52323792] [0.49710273 0.3020473 0.56532543] [0.86924967 0.36494173 0.6438348 ] [0.08135247 0.64264049 0.68804305] [0.59721754 0.69253586 0.74431244] [0.76650142 0.98126782 0.78472035] [0.18076786 0.01709725 0.88596684] [0.91632826 0.37954769 0.97797829] [0.07782528 0.63734943 0.03086138] [0.80687559 0.97687765 0.14189149] [0.26456506 0.02811529 0.18984987] [0.42700655 0.2909185 0.24347456] [0.9014767 0.33487177 0.31333337] [0.1450827 0.65245692 0.34275833] [0.58816647 0.6891195 0.42574753] [0.44611757 0.31653609 0.91495997] [0.52894243 0.69338011 0.07713077] [0.17586479 0.33411505 0.10324323] [0.52574852 0.48655424 0.31542676] [0.516249 0.99242841 0.3168383 ] [0.89528547 0.6554933 0.5345931 ] [0.89694442 0.15834059 0.52894287] [0.45225503 0.50973922 0.68372979] [0.44572289 0.00987048 0.69225003] [0.82072186 0.67800296 0.90018762] [0.16817635 0.83423587 0.10982242] [0.81269544 0.18154683 0.90237032]] spacegroup = 1 cell = [[5.7479, 0, 0], [2.326391850824, 6.8729496547276, 0], [2.3390114241952, 2.3048009338379, 8.0417947731128]] ========================================= Step Time Energy fmax BFGS: 0 22:20:00 -92.448339 2.828992 BFGS: 1 22:20:00 -93.862628 2.629464 BFGS: 2 22:20:00 -95.232263 2.408373 BFGS: 3 22:20:00 -96.272143 2.249331 BFGS: 4 22:20:00 -97.104825 2.139423 BFGS: 5 22:20:00 -97.836941 2.047895 BFGS: 6 22:20:00 -98.528920 1.970518 BFGS: 7 22:20:00 -99.215389 1.960466 BFGS: 8 22:20:00 -99.912907 2.033465 BFGS: 9 22:20:00 -100.579014 2.185267 BFGS: 10 22:20:00 -101.144967 2.273942 BFGS: 11 22:20:00 -101.817568 2.444349 BFGS: 12 22:20:00 -102.661064 2.781523 BFGS: 13 22:20:00 -103.382201 3.220549 BFGS: 14 22:20:00 -104.258873 3.583205 BFGS: 15 22:20:00 -105.177433 3.868241 BFGS: 16 22:20:00 -106.103262 4.021687 BFGS: 17 22:20:00 -107.050693 4.216342 BFGS: 18 22:20:00 -108.038609 4.388026 BFGS: 19 22:20:00 -109.079131 4.500244 BFGS: 20 22:20:00 -110.175906 4.526037 BFGS: 21 22:20:00 -111.336249 4.467048 BFGS: 22 22:20:00 -112.404739 4.324396 BFGS: 23 22:20:00 -113.363466 4.106568 BFGS: 24 22:20:00 -114.260360 3.851134 BFGS: 25 22:20:00 -115.143073 3.778784 BFGS: 26 22:20:00 -116.037627 3.691481 BFGS: 27 22:20:00 -116.913385 3.667931 BFGS: 28 22:20:00 -117.734783 3.788391 BFGS: 29 22:20:00 -118.526618 3.904182 BFGS: 30 22:20:00 -119.305777 4.014880 BFGS: 31 22:20:00 -120.057781 4.112772 BFGS: 32 22:20:00 -120.779756 4.191404 BFGS: 33 22:20:00 -121.497029 4.240008 BFGS: 34 22:20:00 -122.224085 4.260668 BFGS: 35 22:20:00 -122.971026 4.191531 BFGS: 36 22:20:00 -123.715029 4.164579 BFGS: 37 22:20:00 -124.452809 4.202065 BFGS: 38 22:20:00 -125.140559 4.235033 BFGS: 39 22:20:00 -125.934484 4.054115 BFGS: 40 22:20:00 -126.689582 3.445516 BFGS: 41 22:20:00 -127.415888 3.393910 BFGS: 42 22:20:00 -128.132881 3.375298 BFGS: 43 22:20:00 -128.785543 3.670060 BFGS: 44 22:20:00 -129.428902 3.558941 BFGS: 45 22:20:00 -130.053920 3.524725 BFGS: 46 22:20:00 -130.671661 3.527288 BFGS: 47 22:20:00 -131.282082 3.517886 BFGS: 48 22:20:00 -131.878362 3.500352 BFGS: 49 22:20:00 -132.458420 3.477153 BFGS: 50 22:20:00 -133.022389 3.451148 BFGS: 51 22:20:00 -133.572179 3.423611 BFGS: 52 22:20:00 -134.107864 3.394577 BFGS: 53 22:20:00 -134.633175 3.367955 BFGS: 54 22:20:00 -135.153947 3.348396 BFGS: 55 22:20:00 -135.664193 3.332379 BFGS: 56 22:20:00 -136.153917 3.300866 BFGS: 57 22:20:00 -136.625127 3.258229 BFGS: 58 22:20:01 -137.086012 3.232253 BFGS: 59 22:20:01 -137.540126 3.209332 BFGS: 60 22:20:01 -137.992644 3.187489 BFGS: 61 22:20:01 -138.446015 3.170083 BFGS: 62 22:20:01 -138.898233 3.154194 BFGS: 63 22:20:01 -139.348000 3.140404 BFGS: 64 22:20:01 -139.803056 3.129472 BFGS: 65 22:20:01 -140.258461 3.132568 BFGS: 66 22:20:01 -140.711813 3.138135 BFGS: 67 22:20:01 -141.159131 3.148069 BFGS: 68 22:20:01 -141.602958 3.154693 BFGS: 69 22:20:01 -142.042192 3.159773 BFGS: 70 22:20:01 -142.473574 3.159154 BFGS: 71 22:20:01 -142.899235 3.162702 BFGS: 72 22:20:01 -143.321250 3.208874 BFGS: 73 22:20:01 -143.738836 3.282093 BFGS: 74 22:20:01 -144.174037 3.427942 BFGS: 75 22:20:01 -144.812732 3.431145 BFGS: 76 22:20:01 -145.269768 3.527570 BFGS: 77 22:20:01 -145.667217 3.624671 BFGS: 78 22:20:01 -146.179422 3.739950 BFGS: 79 22:20:01 -146.613511 3.833484 BFGS: 80 22:20:01 -147.025071 3.925907 BFGS: 81 22:20:01 -147.421337 4.003056 BFGS: 82 22:20:01 -147.806188 4.065341 BFGS: 83 22:20:01 -148.185056 4.111511 BFGS: 84 22:20:01 -148.562960 4.147347 BFGS: 85 22:20:01 -148.941492 4.173899 BFGS: 86 22:20:01 -149.320365 4.200459 BFGS: 87 22:20:01 -149.699027 4.215875 BFGS: 88 22:20:01 -150.081486 4.212803 BFGS: 89 22:20:01 -150.473607 4.198069 BFGS: 90 22:20:01 -150.877328 4.146584 BFGS: 91 22:20:01 -151.289494 4.156126 BFGS: 92 22:20:01 -151.696042 4.337001 BFGS: 93 22:20:02 -152.057212 5.522528 BFGS: 94 22:20:02 -152.563252 5.130027 BFGS: 95 22:20:02 -153.218889 4.471676 BFGS: 96 22:20:02 -153.896661 4.438964 BFGS: 97 22:20:02 -154.601010 4.462434 BFGS: 98 22:20:02 -155.444530 8.032770 BFGS: 99 22:20:02 -156.356239 20.950048 BFGS: 100 22:20:02 -157.119999 6.869985 BFGS: 101 22:20:02 -158.166298 6.694175 BFGS: 102 22:20:02 -159.106524 6.385183 BFGS: 103 22:20:02 -160.076299 6.003074 BFGS: 104 22:20:02 -161.085280 5.648411 BFGS: 105 22:20:02 -162.128968 5.927372 BFGS: 106 22:20:02 -163.433700 6.585736 BFGS: 107 22:20:02 -164.629796 6.793314 BFGS: 108 22:20:02 -165.704439 7.108068 BFGS: 109 22:20:02 -167.011488 7.470205 BFGS: 110 22:20:02 -167.959444 7.689726 BFGS: 111 22:20:02 -168.771354 7.888921 BFGS: 112 22:20:02 -169.853882 8.212871 BFGS: 113 22:20:02 -170.777528 8.535391 BFGS: 114 22:20:02 -171.996151 9.176057 BFGS: 115 22:20:02 -173.141044 9.952707 BFGS: 116 22:20:02 -174.170148 10.441380 BFGS: 117 22:20:02 -175.261411 11.234839 BFGS: 118 22:20:02 -176.306070 11.466564 BFGS: 119 22:20:02 -177.220235 11.415610 BFGS: 120 22:20:02 -178.400776 10.784423 BFGS: 121 22:20:02 -179.743493 10.305846 BFGS: 122 22:20:02 -181.287246 10.621976 BFGS: 123 22:20:02 -182.712661 11.395802 BFGS: 124 22:20:02 -184.138642 11.934940 BFGS: 125 22:20:02 -185.456962 11.727093 BFGS: 126 22:20:02 -186.890705 12.293216 BFGS: 127 22:20:02 -188.273233 12.671567 BFGS: 128 22:20:02 -189.579282 13.812252 BFGS: 129 22:20:02 -190.844641 14.262110 BFGS: 130 22:20:02 -192.024291 16.553415 BFGS: 131 22:20:03 -192.949659 44.951409 BFGS: 132 22:20:03 -194.017969 43.656398 BFGS: 133 22:20:03 -195.134170 42.987139 BFGS: 134 22:20:03 -196.221398 41.108527 BFGS: 135 22:20:03 -197.290146 30.195851 BFGS: 136 22:20:03 -198.275891 36.140915 BFGS: 137 22:20:03 -199.292068 23.864432 BFGS: 138 22:20:03 -200.321899 24.820726 BFGS: 139 22:20:03 -201.524671 20.854391 BFGS: 140 22:20:03 -202.812810 18.655630 BFGS: 141 22:20:03 -204.097546 18.804231 BFGS: 142 22:20:03 -205.514880 17.050549 BFGS: 143 22:20:03 -206.765059 15.590079 BFGS: 144 22:20:03 -208.031164 14.572704 BFGS: 145 22:20:03 -209.425561 14.343386 BFGS: 146 22:20:03 -210.847231 14.325625 BFGS: 147 22:20:03 -212.033662 15.268811 BFGS: 148 22:20:03 -213.745452 14.956363 BFGS: 149 22:20:03 -215.396148 14.507878 BFGS: 150 22:20:03 -217.117181 14.079034 BFGS: 151 22:20:03 -219.029437 13.552641 BFGS: 152 22:20:03 -220.917305 12.849881 BFGS: 153 22:20:03 -222.922203 12.419290 BFGS: 154 22:20:03 -224.891184 12.701632 BFGS: 155 22:20:03 -226.983181 13.236801 BFGS: 156 22:20:03 -229.092683 13.864772 BFGS: 157 22:20:03 -231.296338 14.470014 BFGS: 158 22:20:03 -233.542140 14.723552 BFGS: 159 22:20:03 -235.826245 16.031149 BFGS: 160 22:20:03 -237.667900 23.996551 BFGS: 161 22:20:03 -239.723495 28.607444 BFGS: 162 22:20:03 -241.300913 73.268869 BFGS: 163 22:20:03 -243.482031 117.592647 BFGS: 164 22:20:04 -245.381245 111.697345 BFGS: 165 22:20:04 -247.521553 139.806307 BFGS: 166 22:20:04 -249.150193 191.984304 BFGS: 167 22:20:04 -250.699176 163.913124 BFGS: 168 22:20:04 -252.627443 140.847347 BFGS: 169 22:20:04 -254.569138 101.005959 BFGS: 170 22:20:04 -256.363839 52.090170 BFGS: 171 22:20:04 -258.150862 57.142139 BFGS: 172 22:20:04 -259.959651 77.188214 BFGS: 173 22:20:04 -261.652364 72.512169 BFGS: 174 22:20:04 -263.184588 66.776573 BFGS: 175 22:20:04 -264.742976 62.669868 BFGS: 176 22:20:04 -266.300294 59.124399 BFGS: 177 22:20:04 -267.832951 55.002039 BFGS: 178 22:20:04 -269.346673 50.843588 BFGS: 179 22:20:04 -270.917788 45.885855 BFGS: 180 22:20:04 -273.239425 42.388874 BFGS: 181 22:20:04 -275.402520 40.016024 BFGS: 182 22:20:04 -277.694182 38.882979 BFGS: 183 22:20:04 -280.032639 39.236302 BFGS: 184 22:20:04 -282.370480 40.087482 BFGS: 185 22:20:04 -284.454262 39.613259 BFGS: 186 22:20:04 -286.420867 39.006784 BFGS: 187 22:20:04 -288.486554 38.390114 BFGS: 188 22:20:04 -290.512778 37.567914 BFGS: 189 22:20:04 -292.503390 36.415845 BFGS: 190 22:20:04 -294.511765 35.172768 BFGS: 191 22:20:04 -296.585995 33.974899 BFGS: 192 22:20:04 -298.710939 32.802773 BFGS: 193 22:20:04 -300.992285 31.580592 BFGS: 194 22:20:04 -303.747256 30.247740 BFGS: 195 22:20:04 -306.419366 29.187830 BFGS: 196 22:20:04 -309.125110 28.404058 BFGS: 197 22:20:04 -311.788183 28.015064 BFGS: 198 22:20:04 -314.476592 27.857749 BFGS: 199 22:20:05 -316.873328 27.544694 BFGS: 200 22:20:05 -319.366315 26.828730 BFGS: 201 22:20:05 -321.568692 25.991378 BFGS: 202 22:20:05 -323.756577 26.175670 BFGS: 203 22:20:05 -326.088141 26.712802 BFGS: 204 22:20:05 -328.377761 27.079254 BFGS: 205 22:20:05 -330.729452 27.477348 BFGS: 206 22:20:05 -333.078761 27.877061 BFGS: 207 22:20:05 -335.433106 28.240120 BFGS: 208 22:20:05 -337.718104 136.990933 BFGS: 209 22:20:05 -339.962300 159.373886 BFGS: 210 22:20:05 -342.206213 61.928023 BFGS: 211 22:20:05 -344.509299 35.260931 BFGS: 212 22:20:05 -346.873510 29.521831 BFGS: 213 22:20:05 -349.272092 29.646447 BFGS: 214 22:20:05 -351.692947 29.803529 BFGS: 215 22:20:05 -354.132675 29.937229 BFGS: 216 22:20:05 -356.622562 29.965754 BFGS: 217 22:20:05 -359.194838 29.962770 BFGS: 218 22:20:05 -361.638632 29.942180 BFGS: 219 22:20:05 -363.913441 29.889216 BFGS: 220 22:20:05 -365.970030 29.800217 BFGS: 221 22:20:05 -368.156026 29.771693 BFGS: 222 22:20:05 -370.274937 29.719446 BFGS: 223 22:20:05 -372.416785 29.701620 BFGS: 224 22:20:05 -374.642704 29.728899 BFGS: 225 22:20:05 -376.941975 29.801850 BFGS: 226 22:20:05 -379.383545 29.957414 BFGS: 227 22:20:05 -382.017862 30.193038 BFGS: 228 22:20:05 -384.851204 30.466837 BFGS: 229 22:20:05 -387.720254 30.699262 BFGS: 230 22:20:05 -390.677456 30.805108 BFGS: 231 22:20:05 -393.636791 30.504906 BFGS: 232 22:20:05 -396.626067 29.778326 BFGS: 233 22:20:05 -399.582887 28.949669 BFGS: 234 22:20:05 -402.617057 28.331118 BFGS: 235 22:20:05 -405.714525 28.189505 BFGS: 236 22:20:05 -408.670461 28.620594 BFGS: 237 22:20:06 -411.381730 29.395155 BFGS: 238 22:20:06 -413.940623 30.267784 BFGS: 239 22:20:06 -416.474789 31.117942 BFGS: 240 22:20:06 -419.019054 31.965955 BFGS: 241 22:20:06 -421.596197 32.710451 BFGS: 242 22:20:06 -423.935546 33.343626 BFGS: 243 22:20:06 -426.639241 33.873057 BFGS: 244 22:20:06 -429.374353 34.419582 BFGS: 245 22:20:06 -432.196263 35.017662 BFGS: 246 22:20:06 -435.045473 35.562604 BFGS: 247 22:20:06 -437.858633 36.157178 BFGS: 248 22:20:06 -440.621012 36.661167 BFGS: 249 22:20:06 -443.122979 37.101021 BFGS: 250 22:20:06 -445.459604 37.412222 BFGS: 251 22:20:06 -447.661515 37.601269 BFGS: 252 22:20:06 -449.898379 37.627999 BFGS: 253 22:20:06 -452.072458 37.444320 BFGS: 254 22:20:06 -454.236569 37.032506 BFGS: 255 22:20:06 -456.360272 49.310820 BFGS: 256 22:20:06 -458.547689 610.794021 BFGS: 257 22:20:06 -460.769166 211.355364 BFGS: 258 22:20:06 -462.970694 224.041549 BFGS: 259 22:20:06 -465.087905 160.695524 BFGS: 260 22:20:06 -467.891943 123.230579 BFGS: 261 22:20:06 -470.679718 107.894680 BFGS: 262 22:20:06 -473.200099 99.611862 BFGS: 263 22:20:06 -476.133237 89.439978 BFGS: 264 22:20:06 -479.054210 80.521356 BFGS: 265 22:20:06 -482.003320 73.000927 BFGS: 266 22:20:06 -484.968244 66.807316 BFGS: 267 22:20:06 -487.805476 63.115344 BFGS: 268 22:20:06 -491.507815 58.437986 BFGS: 269 22:20:06 -494.939530 55.825008 BFGS: 270 22:20:07 -498.665308 53.669253 BFGS: 271 22:20:07 -502.539575 51.525383 BFGS: 272 22:20:07 -506.302395 49.763536 BFGS: 273 22:20:07 -510.016103 49.022652 BFGS: 274 22:20:07 -514.007075 50.527442 BFGS: 275 22:20:07 -518.004057 53.833948 BFGS: 276 22:20:07 -522.175992 62.040007 BFGS: 277 22:20:07 -526.474949 81.012693 BFGS: 278 22:20:07 -530.867749 189.349187 BFGS: 279 22:20:07 -535.085239 298.989392 BFGS: 280 22:20:07 -539.376466 120.379573 BFGS: 281 22:20:07 -543.970766 108.324077 BFGS: 282 22:20:07 -548.411876 113.255260 BFGS: 283 22:20:07 -553.072951 88.150203 BFGS: 284 22:20:07 -558.430810 139.373541 BFGS: 285 22:20:07 -563.637233 100.958186 BFGS: 286 22:20:07 -568.615344 148.007950 BFGS: 287 22:20:08 -573.995114 149.433681 BFGS: 288 22:20:08 -579.305984 134.935924 BFGS: 289 22:20:08 -584.620525 132.299033 BFGS: 290 22:20:08 -590.250246 124.018145 BFGS: 291 22:20:08 -596.032474 116.085276 BFGS: 292 22:20:08 -600.931624 110.474906 BFGS: 293 22:20:08 -605.452475 107.703951 BFGS: 294 22:20:08 -610.204469 105.988629 BFGS: 295 22:20:08 -615.077686 103.907229 BFGS: 296 22:20:08 -619.961091 100.961085 BFGS: 297 22:20:08 -624.833857 98.581936 BFGS: 298 22:20:08 -629.572787 96.881361 BFGS: 299 22:20:08 -634.178126 96.178478 BFGS: 300 22:20:08 -638.803171 96.215682 BFGS: 301 22:20:08 -643.270075 96.739870 BFGS: 302 22:20:08 -647.410333 97.555326 BFGS: 303 22:20:08 -651.231352 98.465927 BFGS: 304 22:20:08 -654.826659 99.391132 BFGS: 305 22:20:08 -658.213011 100.195651 BFGS: 306 22:20:08 -661.398683 100.660745 BFGS: 307 22:20:08 -664.432612 100.570044 BFGS: 308 22:20:08 -667.651923 100.077635 BFGS: 309 22:20:08 -670.910246 99.124317 BFGS: 310 22:20:08 -674.239114 97.976016 BFGS: 311 22:20:09 -677.934670 97.615804 BFGS: 312 22:20:09 -681.941949 97.548715 BFGS: 313 22:20:09 -685.695471 135.399866 BFGS: 314 22:20:09 -689.948953 131.077984 BFGS: 315 22:20:09 -694.227056 191.922285 BFGS: 316 22:20:09 -698.398244 188.772132 BFGS: 317 22:20:09 -702.289808 277.508616 BFGS: 318 22:20:09 -706.024212 199.021980 BFGS: 319 22:20:09 -708.827924 468.401080 BFGS: 320 22:20:09 -713.613589 429.787196 BFGS: 321 22:20:09 -718.332243 113.509797 BFGS: 322 22:20:09 -722.707625 165.110821 BFGS: 323 22:20:09 -727.008282 136.170811 BFGS: 324 22:20:09 -731.142174 133.750000 BFGS: 325 22:20:09 -735.486885 123.056353 BFGS: 326 22:20:09 -740.319564 131.284292 BFGS: 327 22:20:09 -745.241072 127.332518 BFGS: 328 22:20:09 -750.750800 111.915044 BFGS: 329 22:20:09 -755.713824 139.128961 BFGS: 330 22:20:09 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-3168.791684 38601.264248 BFGS: 967 22:20:27 -3169.265070 31554.681229 BFGS: 968 22:20:27 -3169.421750 39221.979050 BFGS: 969 22:20:27 -3168.616917 153293.672202 BFGS: 970 22:20:27 -3169.943799 32513.963918 BFGS: 971 22:20:27 -3170.665863 12005.705182 BFGS: 972 22:20:27 -3171.098698 10806.566587 BFGS: 973 22:20:27 -3171.566756 8038.229731 BFGS: 974 22:20:27 -3171.914961 6610.085711 BFGS: 975 22:20:27 -3172.195495 5623.412710 BFGS: 976 22:20:27 -3172.485402 4888.868195 BFGS: 977 22:20:27 -3172.730951 4284.555913 BFGS: 978 22:20:27 -3172.964649 3977.883995 BFGS: 979 22:20:27 -3173.183635 3989.412773 BFGS: 980 22:20:27 -3173.391946 3998.485705 BFGS: 981 22:20:27 -3173.590740 4005.456400 BFGS: 982 22:20:27 -3173.781453 4008.222596 BFGS: 983 22:20:28 -3173.964574 4006.564335 BFGS: 984 22:20:28 -3174.140972 4000.651056 BFGS: 985 22:20:28 -3174.311337 3991.104374 BFGS: 986 22:20:28 -3174.476293 3978.247440 BFGS: 987 22:20:28 -3174.636317 3963.138682 BFGS: 988 22:20:28 -3174.791900 4073.073146 BFGS: 989 22:20:28 -3174.943145 4168.690586 BFGS: 990 22:20:28 -3175.086482 4513.864619 BFGS: 991 22:20:28 -3175.231431 4325.368816 BFGS: 992 22:20:28 -3175.366477 4521.353698 Minimization stalled after 993 steps. Maximum force component: 6481.460605108174 eV/Angstrom Maximum stress component: 9.472821403863529 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.78170218 0.21868499 0.46311671] [0.82912168 0.17832367 0.49132267] [0.75354034 0.20596988 0.46688276] [0.78585979 0.2144449 0.46330949] [0.78837557 0.21195614 0.4633723 ] [0.78759034 0.21273254 0.46336741] [0.78922509 0.21111685 0.46345598] [0.78578453 0.21451797 0.46330531] [0.78486771 0.21545997 0.46333695] [0.7905968 0.20977279 0.46329327] [0.78837542 0.21195652 0.46337239] [0.788093 0.21224008 0.46338764] [0.78788581 0.21244363 0.46335589] [0.78701146 0.21330739 0.46333584] [0.78171348 0.21866691 0.46313564] [0.78565152 0.21464582 0.46331226] [0.78597356 0.21432877 0.46330669] [0.78631331 0.21400033 0.463334 ] [0.4940834 0.69663362 0.96772883] [0.10420216 0.39457581 0.278793 ] [0.18091551 0.88621059 0.29052737] [0.52673705 0.50457826 0.96429902] [0.37599031 0.55598657 0.6249614 ] [0.56743956 0.6415783 0.53546726] [0.03876745 0.86622469 0.31192835] [0.46444637 0.03076532 0.63924089] [0.36616206 0.1258554 0.64135826] [0.9838562 0.83870946 0.96814141]] cellpar = Cell([[4.224328977746365, 1.160711744772229, -1.2970663641871711], [3.9643001131343314, 5.170954131693404, 0.9691210653003198], [1.4834160716639673, 2.002524818232323, 5.99098967029154]]) forces = [[-1.56079726e+03 1.45632343e+03 1.18903411e+03] [-1.21857418e+02 1.75217219e+02 -3.10385036e+01] [ 1.73573203e+02 1.71399702e+02 -4.84382875e+01] [-4.62091710e+03 -3.29132188e+02 -3.42707219e+02] [-5.66044391e+03 8.61865959e+02 -2.16618859e+03] [ 2.74161227e+02 5.96417573e+02 -9.29276721e+02] [-7.04313280e+02 5.55912119e+02 -1.05945298e+03] [ 2.92515020e+03 -1.07197065e+03 2.21303331e+03] [-9.57262269e+02 2.04551017e+02 -5.73494773e+02] [ 9.61009128e+00 -3.80733894e+02 7.79843012e+02] [ 6.48146061e+03 -1.72593948e+03 3.97965614e+03] [-2.61293418e+03 1.31958367e+03 -3.30350749e+03] [ 1.08340866e+03 -1.08812558e+03 2.95781514e+03] [ 1.43462487e+02 -1.62513374e+02 3.28018158e+02] [ 1.17354492e+03 -1.94805285e+03 -7.83834186e+02] [ 2.57197769e+03 2.13518410e+03 -3.20649167e+03] [ 3.06489954e+03 -8.10498741e+02 1.76479571e+03] [-1.55560685e+03 1.35692692e+02 -7.14753094e+02] [-7.89778500e+01 3.80763445e+01 -1.22107575e+01] [ 9.80798760e+00 3.36065358e+00 -7.00237656e+00] [-6.69863488e-01 -4.77294901e+01 9.69319206e+00] [-4.52598825e+01 1.05555260e+02 8.38939006e+01] [-4.91051254e+00 -3.78111374e+01 -2.61922333e+00] [-2.80480359e+01 -9.08535632e+01 -2.41470362e+01] [-1.31311623e+01 -9.85002610e-01 1.32638454e+01] [ 2.83630390e+01 2.76741739e+00 -1.04789222e+01] [ 1.57877519e+00 -1.24229737e+00 -3.47719254e+01] [ 2.41311316e+01 -6.63189075e+01 -6.86327602e+01]] stress = [-9.4728214 -1.40524871 -5.51975382 4.01069983 2.95782162 -2.36862376] energy per atom = -113.4059455924463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR: unexpected error from aflow command aflow --np=1 --proto=A9B5_aP28_1_18a_10a --params=4.5689,1.0097835,1.0016634,90.1728,89.4432,88.323,0.007445354,0.66964634,0.49132267,0.00031364412,0.67733433,0.463334,0.00030232673,0.67763546,0.46330669,0.00029733823,0.67795808,0.46331226,0.00038038533,0.68180255,0.46313564,0.00031885231,0.67664322,0.46333584,0.00032944357,0.67579952,0.46335589,0.00033307981,0.67562772,0.46338764,0.00033194116,0.67532891,0.46337239,0.00032767561,0.67879692,0.46333695,0.00030250019,0.67782328,0.46330531,0.00034193774,0.67457283,0.46345598,0.00032287784,0.67609994,0.46336741,0.00033170589,0.67532844,0.4633723,0.00030469477,0.67775439,0.46330949,0.95951022,0.67285264,0.46688276,0.00038716922,0.68180171,0.46311671,0.00036959006,0.67306606,0.46329327,0.82256566,0.80685088,0.96814141,0.49201747,0.76721366,0.64135826,0.4952117,0.67000621,0.63924089,0.90499214,0.17815305,0.31192835,0.20901786,0.17704556,0.53546726,0.93197688,0.18094796,0.6249614,0.031315312,0.46887729,0.96429902,0.067126108,0.17673796,0.29052737,0.49877797,0.67336882,0.278793,0.19071702,0.66436245,0.96772883 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-13f82c22-3e23-41cc-b940-28ebc791f78f-007-f87fb53c-d29e-46d8-b967-247941b90afa/TE_684565527806_000-and-MO_612732924171_002-1683685988/staged_job_files/repository/te/EquilibriumCrystalStructure_A9B5_aP28_1_18a_10a_OTi__TE_684565527806_000/] - [user=bwaters2] - [host=c002] - [PID=3891180] - [date=Tue May 9 22:20:31 2023] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.0003319411599999999964,0.67532890999999994897,0.46337239000000002287 - [dir=/mmfs1/scratch/bwaters2/bwaters/job-13f82c22-3e23-41cc-b940-28ebc791f78f-007-f87fb53c-d29e-46d8-b967-247941b90afa/TE_684565527806_000-and-MO_612732924171_002-1683685988/staged_job_files/repository/te/EquilibriumCrystalStructure_A9B5_aP28_1_18a_10a_OTi__TE_684565527806_000/] - [user=bwaters2] - [host=c002] - [PID=3891180] - [date=Tue May 9 22:20:31 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.