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 16:07:33 -92.448339 2.828992 BFGS: 1 16:07:33 -93.862628 2.629464 BFGS: 2 16:07:34 -95.232263 2.408373 BFGS: 3 16:07:34 -96.272143 2.249331 BFGS: 4 16:07:34 -97.104825 2.139423 BFGS: 5 16:07:34 -97.836941 2.047895 BFGS: 6 16:07:34 -98.528920 1.970518 BFGS: 7 16:07:34 -99.215389 1.960466 BFGS: 8 16:07:34 -99.912907 2.033465 BFGS: 9 16:07:34 -100.579014 2.185267 BFGS: 10 16:07:34 -101.144967 2.273942 BFGS: 11 16:07:34 -101.817568 2.444349 BFGS: 12 16:07:34 -102.661064 2.781523 BFGS: 13 16:07:34 -103.382201 3.220549 BFGS: 14 16:07:34 -104.258873 3.583205 BFGS: 15 16:07:34 -105.177433 3.868241 BFGS: 16 16:07:34 -106.103262 4.021687 BFGS: 17 16:07:34 -107.050693 4.216342 BFGS: 18 16:07:34 -108.038609 4.388026 BFGS: 19 16:07:34 -109.079131 4.500244 BFGS: 20 16:07:34 -110.175906 4.526037 BFGS: 21 16:07:35 -111.336249 4.467048 BFGS: 22 16:07:35 -112.404739 4.324396 BFGS: 23 16:07:35 -113.363466 4.106568 BFGS: 24 16:07:35 -114.260360 3.851134 BFGS: 25 16:07:35 -115.143073 3.778784 BFGS: 26 16:07:35 -116.037627 3.691481 BFGS: 27 16:07:35 -116.913385 3.667931 BFGS: 28 16:07:35 -117.734783 3.788391 BFGS: 29 16:07:35 -118.526618 3.904182 BFGS: 30 16:07:35 -119.305777 4.014880 BFGS: 31 16:07:35 -120.057781 4.112772 BFGS: 32 16:07:35 -120.779756 4.191404 BFGS: 33 16:07:35 -121.497029 4.240008 BFGS: 34 16:07:35 -122.224085 4.260668 BFGS: 35 16:07:35 -122.971026 4.191531 BFGS: 36 16:07:35 -123.715029 4.164579 BFGS: 37 16:07:35 -124.452809 4.202065 BFGS: 38 16:07:35 -125.140559 4.235033 BFGS: 39 16:07:35 -125.934484 4.054115 BFGS: 40 16:07:36 -126.689582 3.445516 BFGS: 41 16:07:36 -127.415888 3.393910 BFGS: 42 16:07:36 -128.132881 3.375298 BFGS: 43 16:07:36 -128.785543 3.670060 BFGS: 44 16:07:36 -129.428902 3.558941 BFGS: 45 16:07:36 -130.053920 3.524725 BFGS: 46 16:07:36 -130.671661 3.527288 BFGS: 47 16:07:36 -131.282082 3.517886 BFGS: 48 16:07:36 -131.878362 3.500352 BFGS: 49 16:07:36 -132.458420 3.477153 BFGS: 50 16:07:36 -133.022389 3.451148 BFGS: 51 16:07:36 -133.572179 3.423611 BFGS: 52 16:07:37 -134.107864 3.394577 BFGS: 53 16:07:37 -134.633175 3.367955 BFGS: 54 16:07:37 -135.153947 3.348396 BFGS: 55 16:07:37 -135.664193 3.332379 BFGS: 56 16:07:37 -136.153917 3.300866 BFGS: 57 16:07:37 -136.625127 3.258229 BFGS: 58 16:07:37 -137.086012 3.232253 BFGS: 59 16:07:37 -137.540126 3.209332 BFGS: 60 16:07:37 -137.992644 3.187490 BFGS: 61 16:07:37 -138.446015 3.170083 BFGS: 62 16:07:38 -138.898233 3.154194 BFGS: 63 16:07:38 -139.348000 3.140404 BFGS: 64 16:07:38 -139.803056 3.129472 BFGS: 65 16:07:38 -140.258461 3.132568 BFGS: 66 16:07:38 -140.711813 3.138135 BFGS: 67 16:07:38 -141.159131 3.148069 BFGS: 68 16:07:38 -141.602958 3.154693 BFGS: 69 16:07:39 -142.042192 3.159773 BFGS: 70 16:07:39 -142.473574 3.159154 BFGS: 71 16:07:39 -142.899235 3.162702 BFGS: 72 16:07:39 -143.321250 3.208874 BFGS: 73 16:07:39 -143.738836 3.282093 BFGS: 74 16:07:39 -144.174037 3.427942 BFGS: 75 16:07:39 -144.812732 3.431145 BFGS: 76 16:07:39 -145.269768 3.527570 BFGS: 77 16:07:39 -145.667217 3.624671 BFGS: 78 16:07:39 -146.179418 3.739949 BFGS: 79 16:07:40 -146.613511 3.833483 BFGS: 80 16:07:40 -147.025073 3.925907 BFGS: 81 16:07:40 -147.421340 4.003057 BFGS: 82 16:07:40 -147.806192 4.065342 BFGS: 83 16:07:40 -148.185061 4.111511 BFGS: 84 16:07:40 -148.562964 4.147348 BFGS: 85 16:07:40 -148.941496 4.173900 BFGS: 86 16:07:40 -149.320369 4.200460 BFGS: 87 16:07:40 -149.699030 4.215874 BFGS: 88 16:07:40 -150.081488 4.212797 BFGS: 89 16:07:40 -150.473608 4.198065 BFGS: 90 16:07:40 -150.877329 4.146554 BFGS: 91 16:07:40 -151.289500 4.156100 BFGS: 92 16:07:40 -151.696060 4.336964 BFGS: 93 16:07:40 -152.057237 5.522449 BFGS: 94 16:07:40 -152.563279 5.130247 BFGS: 95 16:07:40 -153.218866 4.472269 BFGS: 96 16:07:40 -153.896591 4.438983 BFGS: 97 16:07:41 -154.601000 4.462484 BFGS: 98 16:07:41 -155.444175 8.032421 BFGS: 99 16:07:41 -156.354363 21.237361 BFGS: 100 16:07:41 -157.118674 6.872392 BFGS: 101 16:07:41 -158.155314 6.697400 BFGS: 102 16:07:41 -159.093667 6.386942 BFGS: 103 16:07:41 -160.062727 6.004946 BFGS: 104 16:07:41 -161.071449 5.646908 BFGS: 105 16:07:41 -162.114866 5.922546 BFGS: 106 16:07:41 -163.421671 6.593552 BFGS: 107 16:07:41 -164.620171 6.789656 BFGS: 108 16:07:41 -165.853502 7.170239 BFGS: 109 16:07:41 -166.923870 7.412290 BFGS: 110 16:07:42 -167.928408 7.641541 BFGS: 111 16:07:42 -169.040865 7.878630 BFGS: 112 16:07:42 -170.121354 8.110883 BFGS: 113 16:07:42 -171.258254 8.425852 BFGS: 114 16:07:42 -172.515748 9.000839 BFGS: 115 16:07:42 -173.777918 9.579776 BFGS: 116 16:07:42 -174.971685 9.927063 BFGS: 117 16:07:42 -176.135532 10.096744 BFGS: 118 16:07:42 -177.388170 9.923731 BFGS: 119 16:07:42 -178.748235 10.103837 BFGS: 120 16:07:42 -179.694395 9.939451 BFGS: 121 16:07:43 -181.100977 10.255948 BFGS: 122 16:07:43 -182.628442 10.994871 BFGS: 123 16:07:43 -184.149054 11.363163 BFGS: 124 16:07:43 -185.699284 11.550578 BFGS: 125 16:07:43 -187.141734 11.745970 BFGS: 126 16:07:43 -188.554741 10.876473 BFGS: 127 16:07:44 -189.993369 10.625933 BFGS: 128 16:07:44 -191.333980 10.311195 BFGS: 129 16:07:44 -192.664671 10.437361 BFGS: 130 16:07:44 -193.935636 10.548075 BFGS: 131 16:07:44 -195.226802 10.743412 BFGS: 132 16:07:44 -196.517104 10.834385 BFGS: 133 16:07:44 -197.812419 11.391581 BFGS: 134 16:07:45 -199.035210 11.692049 BFGS: 135 16:07:45 -200.218622 11.735509 BFGS: 136 16:07:45 -201.434063 11.649169 BFGS: 137 16:07:45 -202.652965 11.596735 BFGS: 138 16:07:45 -203.914561 12.199949 BFGS: 139 16:07:45 -205.090546 13.601801 BFGS: 140 16:07:45 -206.550147 15.607538 BFGS: 141 16:07:45 -207.839450 31.334166 BFGS: 142 16:07:46 -208.937067 39.294366 BFGS: 143 16:07:46 -211.620427 166.328789 BFGS: 144 16:07:46 -213.578398 79.433477 BFGS: 145 16:07:46 -215.961531 41.111062 BFGS: 146 16:07:46 -218.750641 37.145247 BFGS: 147 16:07:46 -221.481357 32.645792 BFGS: 148 16:07:46 -224.188699 26.477110 BFGS: 149 16:07:46 -226.873716 22.489516 BFGS: 150 16:07:46 -229.606956 42.196284 BFGS: 151 16:07:46 -231.065148 45.723944 BFGS: 152 16:07:46 -233.991330 34.751225 BFGS: 153 16:07:46 -236.483987 33.975105 BFGS: 154 16:07:46 -239.746772 39.459093 BFGS: 155 16:07:46 -242.165554 43.528449 BFGS: 156 16:07:47 -244.888967 45.528013 BFGS: 157 16:07:47 -247.671367 38.152816 BFGS: 158 16:07:47 -249.885414 39.263314 BFGS: 159 16:07:47 -252.153913 41.306328 BFGS: 160 16:07:47 -254.306366 42.284366 BFGS: 161 16:07:47 -256.655924 41.210649 BFGS: 162 16:07:47 -258.292350 43.794039 BFGS: 163 16:07:47 -259.793135 42.974712 BFGS: 164 16:07:47 -261.411838 41.599329 BFGS: 165 16:07:47 -263.633966 37.892372 BFGS: 166 16:07:47 -266.241429 48.422883 BFGS: 167 16:07:47 -268.531589 61.008057 BFGS: 168 16:07:47 -270.665052 71.890813 BFGS: 169 16:07:48 -272.837501 93.584467 BFGS: 170 16:07:48 -275.158075 148.519709 BFGS: 171 16:07:48 -278.199885 136.905001 BFGS: 172 16:07:48 -280.174295 100.880221 BFGS: 173 16:07:48 -282.412380 91.361376 BFGS: 174 16:07:48 -284.760084 120.471806 BFGS: 175 16:07:48 -287.039201 104.115329 BFGS: 176 16:07:48 -288.873069 116.219904 BFGS: 177 16:07:48 -291.557440 76.400474 BFGS: 178 16:07:48 -293.318700 181.113270 BFGS: 179 16:07:48 -295.178625 176.494840 BFGS: 180 16:07:49 -296.995004 173.733657 BFGS: 181 16:07:49 -299.050967 129.037198 BFGS: 182 16:07:49 -301.204242 147.923305 BFGS: 183 16:07:49 -303.320213 150.921593 BFGS: 184 16:07:49 -305.336858 126.079904 BFGS: 185 16:07:49 -307.635046 172.071537 BFGS: 186 16:07:49 -309.913106 222.932763 BFGS: 187 16:07:49 -312.194583 275.609959 BFGS: 188 16:07:49 -314.445543 425.780667 BFGS: 189 16:07:50 -316.628631 302.916841 BFGS: 190 16:07:50 -319.102139 273.038842 BFGS: 191 16:07:50 -320.908958 237.159542 BFGS: 192 16:07:50 -324.441983 243.951816 BFGS: 193 16:07:50 -327.840456 209.935631 BFGS: 194 16:07:50 -331.087269 185.583637 BFGS: 195 16:07:50 -333.890007 175.548088 BFGS: 196 16:07:50 -336.370938 184.545282 BFGS: 197 16:07:50 -338.431648 198.670378 BFGS: 198 16:07:50 -339.740491 201.498796 BFGS: 199 16:07:51 -341.063497 205.433922 BFGS: 200 16:07:51 -343.327819 211.420222 BFGS: 201 16:07:51 -345.923728 218.400097 BFGS: 202 16:07:51 -348.447735 227.451063 BFGS: 203 16:07:51 -351.059293 227.958112 BFGS: 204 16:07:51 -353.623539 225.500936 BFGS: 205 16:07:51 -356.046257 203.534124 BFGS: 206 16:07:51 -358.255098 204.305350 BFGS: 207 16:07:51 -360.345930 199.346391 BFGS: 208 16:07:52 -362.514273 200.534844 BFGS: 209 16:07:52 -364.598990 167.840840 BFGS: 210 16:07:52 -366.579437 162.680073 BFGS: 211 16:07:52 -368.614175 158.998078 BFGS: 212 16:07:52 -370.671765 142.829195 BFGS: 213 16:07:52 -372.747353 127.538056 BFGS: 214 16:07:52 -374.806442 111.790037 BFGS: 215 16:07:52 -376.933183 110.016972 BFGS: 216 16:07:52 -379.191926 126.948735 BFGS: 217 16:07:53 -381.503624 141.848001 BFGS: 218 16:07:53 -383.781017 148.292131 BFGS: 219 16:07:53 -386.521257 147.348188 BFGS: 220 16:07:53 -389.511157 133.893944 BFGS: 221 16:07:53 -392.307019 114.295350 BFGS: 222 16:07:53 -395.090175 112.797043 BFGS: 223 16:07:53 -397.948577 100.953993 BFGS: 224 16:07:53 -400.408526 96.170810 BFGS: 225 16:07:53 -402.956669 87.098327 BFGS: 226 16:07:54 -405.514949 65.952729 BFGS: 227 16:07:54 -408.100043 48.810821 BFGS: 228 16:07:54 -410.784906 126.396738 BFGS: 229 16:07:54 -413.323531 108.598937 BFGS: 230 16:07:54 -415.728141 81.309914 BFGS: 231 16:07:54 -418.058932 68.623370 BFGS: 232 16:07:54 -420.084549 50.524016 BFGS: 233 16:07:54 -422.007907 54.945486 BFGS: 234 16:07:55 -423.880032 63.391519 BFGS: 235 16:07:55 -425.687116 72.709866 BFGS: 236 16:07:55 -427.484779 82.141712 BFGS: 237 16:07:55 -429.363369 88.983620 BFGS: 238 16:07:55 -431.229143 91.056882 BFGS: 239 16:07:55 -433.027519 93.277138 BFGS: 240 16:07:55 -434.798847 105.809151 BFGS: 241 16:07:56 -436.454930 112.178433 BFGS: 242 16:07:56 -438.265099 120.019941 BFGS: 243 16:07:56 -440.145173 125.881422 BFGS: 244 16:07:56 -442.100998 126.540199 BFGS: 245 16:07:56 -443.918790 126.472726 BFGS: 246 16:07:56 -445.924531 124.747973 BFGS: 247 16:07:57 -448.087985 108.067755 BFGS: 248 16:07:57 -450.442401 95.380135 BFGS: 249 16:07:57 -452.750650 94.292704 BFGS: 250 16:07:57 -455.201281 98.846046 BFGS: 251 16:07:57 -457.639338 95.701752 BFGS: 252 16:07:57 -460.150744 91.594872 BFGS: 253 16:07:57 -462.586188 85.275494 BFGS: 254 16:07:57 -465.206298 80.884765 BFGS: 255 16:07:57 -467.435545 78.099553 BFGS: 256 16:07:58 -469.935628 78.327938 BFGS: 257 16:07:58 -472.323777 76.666442 BFGS: 258 16:07:58 -474.453908 77.408761 BFGS: 259 16:07:58 -476.609490 79.763037 BFGS: 260 16:07:58 -478.870885 66.636045 BFGS: 261 16:07:58 -481.140082 59.949822 BFGS: 262 16:07:58 -483.100570 56.738111 BFGS: 263 16:07:58 -485.043601 60.749720 BFGS: 264 16:07:58 -487.261875 61.569112 BFGS: 265 16:07:58 -489.292350 62.994756 BFGS: 266 16:07:58 -491.218343 64.285911 BFGS: 267 16:07:59 -492.555600 182.266034 BFGS: 268 16:07:59 -493.833565 262.631415 BFGS: 269 16:07:59 -495.614728 181.752385 BFGS: 270 16:07:59 -497.656311 143.799543 BFGS: 271 16:07:59 -499.436567 90.163789 BFGS: 272 16:07:59 -501.106417 68.397138 BFGS: 273 16:07:59 -502.772915 70.047751 BFGS: 274 16:08:00 -504.292300 191.710785 BFGS: 275 16:08:00 -506.043295 125.300080 BFGS: 276 16:08:00 -507.451150 614.237379 BFGS: 277 16:08:00 -508.524611 485.506839 BFGS: 278 16:08:00 -509.435602 390.112526 BFGS: 279 16:08:00 -510.792531 231.907293 BFGS: 280 16:08:00 -512.958017 158.784017 BFGS: 281 16:08:00 -514.505143 152.361592 BFGS: 282 16:08:00 -516.016182 135.350318 BFGS: 283 16:08:00 -517.471093 154.540986 BFGS: 284 16:08:00 -518.875740 157.874710 BFGS: 285 16:08:00 -520.302645 160.731555 BFGS: 286 16:08:00 -521.739904 162.214350 BFGS: 287 16:08:01 -523.398328 165.402703 BFGS: 288 16:08:01 -524.944314 165.543006 BFGS: 289 16:08:01 -526.548146 165.887577 BFGS: 290 16:08:01 -528.164535 166.333842 BFGS: 291 16:08:01 -529.690742 178.156174 BFGS: 292 16:08:01 -531.330624 246.837469 BFGS: 293 16:08:01 -532.978938 248.719288 BFGS: 294 16:08:01 -534.716955 265.338270 BFGS: 295 16:08:02 -536.638866 382.412703 BFGS: 296 16:08:02 -538.579759 342.360087 BFGS: 297 16:08:02 -540.731946 291.643198 BFGS: 298 16:08:02 -543.438278 274.440737 BFGS: 299 16:08:02 -546.020257 383.059506 BFGS: 300 16:08:02 -548.323714 380.857408 BFGS: 301 16:08:02 -550.493229 555.065608 BFGS: 302 16:08:02 -552.816260 289.849700 BFGS: 303 16:08:03 -555.026791 366.127705 BFGS: 304 16:08:03 -557.258338 297.970268 BFGS: 305 16:08:03 -559.423172 254.630860 BFGS: 306 16:08:03 -561.501990 235.356665 BFGS: 307 16:08:03 -563.534977 228.317911 BFGS: 308 16:08:03 -566.316779 206.128413 BFGS: 309 16:08:04 -569.233474 229.657564 BFGS: 310 16:08:04 -570.961489 610.343324 BFGS: 311 16:08:04 -573.848623 428.572841 BFGS: 312 16:08:04 -576.179062 430.897474 BFGS: 313 16:08:04 -578.094340 382.407736 BFGS: 314 16:08:04 -580.977854 394.667363 BFGS: 315 16:08:04 -583.423080 481.321046 BFGS: 316 16:08:04 -587.482763 384.847042 BFGS: 317 16:08:04 -590.929583 349.300241 BFGS: 318 16:08:04 -594.511890 308.282806 BFGS: 319 16:08:04 -598.726938 253.844254 BFGS: 320 16:08:04 -602.234613 196.082038 BFGS: 321 16:08:05 -605.886438 184.492122 BFGS: 322 16:08:05 -609.522027 175.072112 BFGS: 323 16:08:05 -612.808881 165.971424 BFGS: 324 16:08:05 -615.815460 158.885263 BFGS: 325 16:08:05 -618.763275 152.331997 BFGS: 326 16:08:05 -621.950261 144.771993 BFGS: 327 16:08:05 -625.070883 137.440533 BFGS: 328 16:08:05 -628.132459 137.623118 BFGS: 329 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-861.863041 8913.047845 BFGS: 635 16:08:31 -861.773850 1740.630324 BFGS: 636 16:08:31 -862.365294 1651.539214 BFGS: 637 16:08:31 -862.676842 1536.844285 BFGS: 638 16:08:31 -863.004838 1814.339888 BFGS: 639 16:08:32 -862.989734 9739.878865 BFGS: 640 16:08:32 -863.204144 6328.848635 BFGS: 641 16:08:32 -862.490231 4589.319012 BFGS: 642 16:08:32 -863.273777 2528.355032 BFGS: 643 16:08:32 -863.996768 3324.088090 BFGS: 644 16:08:32 -864.163236 1210.721616 BFGS: 645 16:08:32 -864.619610 1549.966040 BFGS: 646 16:08:32 -864.751523 1198.367850 BFGS: 647 16:08:32 -865.000771 2118.845934 BFGS: 648 16:08:33 -864.840986 9700.790256 BFGS: 649 16:08:33 -865.113898 1609.698270 BFGS: 650 16:08:33 -865.431500 1032.360187 BFGS: 651 16:08:33 -865.791519 4670.142757 BFGS: 652 16:08:33 -866.181537 1620.045281 BFGS: 653 16:08:33 -866.522645 1851.066964 BFGS: 654 16:08:33 -866.851234 1744.571464 BFGS: 655 16:08:33 -867.168944 3466.420763 BFGS: 656 16:08:34 -867.504771 3415.775775 BFGS: 657 16:08:34 -867.816311 5332.394572 BFGS: 658 16:08:34 -868.151173 5254.618043 BFGS: 659 16:08:34 -868.478780 5949.476174 BFGS: 660 16:08:34 -868.816699 5906.271180 BFGS: 661 16:08:34 -869.123536 17313.970448 Minimization stalled after 662 steps. Maximum force component: 16741.270682309314 eV/Angstrom Maximum stress component: 0.5483767673008996 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 = [[0.63512279 0.23331899 0.69128407] [0.12139252 0.62996947 0.10172539] [0.64107983 0.21052009 0.72155131] [0.63660692 0.2321381 0.69029083] [0.11738785 0.63315933 0.09922293] [0.63491778 0.23373041 0.6911493 ] [0.64661928 0.2242165 0.68404648] [0.63660742 0.23213814 0.69029064] [0.12212573 0.62936355 0.10235168] [0.11894517 0.63230307 0.10007274] [0.63660319 0.23209558 0.69034425] [0.63686479 0.23191827 0.69013166] [0.70477437 0.25195353 0.81093732] [0.63717996 0.23172049 0.68995147] [0.22408006 0.84530818 0.31651502] [0.63562313 0.23542452 0.68778959] [0.63490803 0.23349969 0.69141638] [0.11739973 0.63316591 0.09921526] [0.90508235 0.23804735 0.33079803] [0.60200444 0.49470919 0.2816582 ] [0.39950726 0.60118002 0.43778707] [0.81783972 0.60299025 0.45212389] [0.90276068 0.86170998 0.72056977] [0.37231028 0.55709569 0.77774876] [0.72719017 0.9650991 0.45041156] [0.58214862 0.83745156 0.97622265] [0.1052709 0.88178666 0.31394485] [0.83764703 0.00798636 0.07044894]] cellpar = Cell([[4.501624773649849, -0.8362629066377733, -1.180217454599091], [1.6334474751952377, 5.93855140141417, -0.5506480606170332], [2.330604177468282, 2.0095021442852867, 5.472200443180977]]) forces = [[-1.15526458e+02 1.79818017e+02 2.88650239e+02] [-2.86407445e+01 1.73170209e+02 2.39469251e+02] [-4.78792433e+01 1.69783635e+01 -5.51434232e+01] [-1.05190567e+04 -1.66020325e+04 -8.06443629e+03] [-1.11759644e+02 3.06152505e+03 5.98485135e+02] [ 1.40413837e+02 -4.43372512e+02 -2.02191094e+02] [-4.73653949e+00 5.65531504e+01 -3.63414583e+00] [ 1.12207166e+04 1.67412707e+04 8.39481350e+03] [ 6.48688340e+01 -2.82470072e+01 -1.32995831e+02] [-7.70825560e+01 -4.81938132e+01 6.73459538e+01] [-6.53105601e+02 1.31404813e+02 -6.19304852e+02] [ 2.79154626e+02 1.53895641e+02 -1.96465386e+02] [-3.82727472e+01 -2.15553170e+01 -3.67052351e+01] [-2.28612625e+02 -1.44907526e+02 1.35815475e+02] [-7.72443060e+00 9.29411292e+00 -4.91605891e+00] [-1.26932042e+01 1.19765168e+02 5.82040711e+01] [-5.78078450e+01 -1.89606430e+02 3.01527884e+02] [ 1.51676478e+02 -3.18077320e+03 -7.87866775e+02] [ 1.27142015e+01 -6.49163936e-01 -9.70506699e+00] [ 4.29733097e+00 -1.42964371e+01 4.74186337e+00] [ 4.42216486e+00 1.68149408e+00 -2.08560150e+00] [ 9.05712596e+00 1.22170235e+01 -3.66908882e-01] [ 1.51739349e+01 -1.40560754e+01 9.63955914e+00] [ 2.09309121e+00 4.58782894e+00 9.87361203e-02] [-2.34231750e+00 2.64232057e+01 6.06969494e+00] [ 4.48316435e+00 4.86491137e+00 1.26677927e+00] [ 1.05969763e+01 -6.64187520e+00 1.48357087e+01] [-1.44276465e+01 8.82200292e-01 -5.14718835e+00]] stress = [ 0.54837677 -0.42021557 0.13953332 0.26030132 -0.02231439 -0.07597327] energy per atom = -31.040126282909192 =============================================== 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=4.7283,1.3078062,1.3277711,70.8625,85.4543,84.0382,0.12139252,0.62996947,0.10172539,0.11739973,0.63316591,0.09921526,0.63490803,0.23349969,0.69141638,0.63562313,0.23542452,0.68778959,0.22408006,0.84530818,0.31651502,0.63717996,0.23172049,0.68995147,0.70477437,0.25195353,0.81093732,0.63686479,0.23191827,0.69013166,0.63660319,0.23209558,0.69034425,0.12212573,0.62936355,0.10235168,0.63660742,0.23213814,0.69029064,0.64661928,0.2242165,0.68404648,0.63491778,0.23373041,0.6911493,0.11738785,0.63315933,0.099222932,0.63660692,0.2321381,0.69029083,0.64107983,0.21052009,0.72155131,0.63512279,0.23331899,0.69128407,0.11894517,0.63230307,0.10007274,0.83764703,0.0079863615,0.070448935,0.1052709,0.88178666,0.31394485,0.58214862,0.83745156,0.97622265,0.72719017,0.9650991,0.45041156,0.37231028,0.55709569,0.77774876,0.90276068,0.86170998,0.72056977,0.81783972,0.60299025,0.45212389,0.39950726,0.60118002,0.43778707,0.60200444,0.49470919,0.2816582,0.90508235,0.23804735,0.33079803 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-80d7088e-24de-418a-9315-5f9bfbd0507a-007-03db29f9-1ac1-405f-a824-6824fc0e69f1/TE_684565527806_002-and-MO_612732924171_002-1713996089/staged_job_files/repository/te/EquilibriumCrystalStructure_A9B5_aP28_1_18a_10a_OTi__TE_684565527806_002/] - [user=bwaters2] - [host=c002] - [PID=1913945] - [date=Wed Apr 24 16:08:45 2024] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.63660742000000003493,0.23213813999999999282,0.69029063999999995538 - [dir=/mmfs1/scratch/bwaters2/bwaters/job-80d7088e-24de-418a-9315-5f9bfbd0507a-007-03db29f9-1ac1-405f-a824-6824fc0e69f1/TE_684565527806_002-and-MO_612732924171_002-1713996089/staged_job_files/repository/te/EquilibriumCrystalStructure_A9B5_aP28_1_18a_10a_OTi__TE_684565527806_002/] - [user=bwaters2] - [host=c002] - [PID=1913945] - [date=Wed Apr 24 16:08:45 2024] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.