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 17:13:57 -92.448339 2.8290 BFGS: 1 17:13:57 -93.862628 2.6295 BFGS: 2 17:13:57 -95.232263 2.4084 BFGS: 3 17:13:57 -96.272143 2.2493 BFGS: 4 17:13:58 -97.104825 2.1394 BFGS: 5 17:13:58 -97.836941 2.0479 BFGS: 6 17:13:58 -98.528920 1.9705 BFGS: 7 17:13:58 -99.215389 1.9605 BFGS: 8 17:13:58 -99.912907 2.0335 BFGS: 9 17:13:58 -100.579014 2.1853 BFGS: 10 17:13:58 -101.144967 2.2739 BFGS: 11 17:13:58 -101.817568 2.4443 BFGS: 12 17:13:58 -102.661064 2.7815 BFGS: 13 17:13:58 -103.382201 3.2205 BFGS: 14 17:13:58 -104.258873 3.5832 BFGS: 15 17:13:58 -105.177433 3.8682 BFGS: 16 17:13:59 -106.103262 4.0217 BFGS: 17 17:13:59 -107.050693 4.2163 BFGS: 18 17:13:59 -108.038609 4.3880 BFGS: 19 17:13:59 -109.079131 4.5002 BFGS: 20 17:13:59 -110.175906 4.5260 BFGS: 21 17:13:59 -111.336249 4.4670 BFGS: 22 17:13:59 -112.404739 4.3244 BFGS: 23 17:13:59 -113.363466 4.1066 BFGS: 24 17:14:00 -114.260360 3.8511 BFGS: 25 17:14:00 -115.143073 3.7788 BFGS: 26 17:14:00 -116.037627 3.6915 BFGS: 27 17:14:00 -116.913385 3.6679 BFGS: 28 17:14:00 -117.734783 3.7884 BFGS: 29 17:14:00 -118.526618 3.9042 BFGS: 30 17:14:00 -119.305777 4.0149 BFGS: 31 17:14:01 -120.057781 4.1128 BFGS: 32 17:14:01 -120.779756 4.1914 BFGS: 33 17:14:01 -121.497029 4.2400 BFGS: 34 17:14:01 -122.224085 4.2607 BFGS: 35 17:14:01 -122.971026 4.1915 BFGS: 36 17:14:01 -123.715029 4.1646 BFGS: 37 17:14:01 -124.452809 4.2021 BFGS: 38 17:14:01 -125.140559 4.2350 BFGS: 39 17:14:01 -125.934484 4.0541 BFGS: 40 17:14:01 -126.689582 3.4455 BFGS: 41 17:14:02 -127.415888 3.3939 BFGS: 42 17:14:02 -128.132881 3.3753 BFGS: 43 17:14:02 -128.785543 3.6701 BFGS: 44 17:14:02 -129.428902 3.5589 BFGS: 45 17:14:02 -130.053920 3.5247 BFGS: 46 17:14:02 -130.671661 3.5273 BFGS: 47 17:14:02 -131.282082 3.5179 BFGS: 48 17:14:02 -131.878362 3.5004 BFGS: 49 17:14:02 -132.458420 3.4772 BFGS: 50 17:14:03 -133.022389 3.4511 BFGS: 51 17:14:03 -133.572179 3.4236 BFGS: 52 17:14:03 -134.107864 3.3946 BFGS: 53 17:14:03 -134.633175 3.3680 BFGS: 54 17:14:03 -135.153947 3.3484 BFGS: 55 17:14:03 -135.664193 3.3324 BFGS: 56 17:14:03 -136.153917 3.3009 BFGS: 57 17:14:03 -136.625127 3.2582 BFGS: 58 17:14:03 -137.086012 3.2323 BFGS: 59 17:14:03 -137.540126 3.2093 BFGS: 60 17:14:03 -137.992644 3.1875 BFGS: 61 17:14:04 -138.446015 3.1701 BFGS: 62 17:14:04 -138.898233 3.1542 BFGS: 63 17:14:04 -139.348000 3.1404 BFGS: 64 17:14:04 -139.803056 3.1295 BFGS: 65 17:14:04 -140.258461 3.1326 BFGS: 66 17:14:04 -140.711813 3.1381 BFGS: 67 17:14:04 -141.159131 3.1481 BFGS: 68 17:14:04 -141.602958 3.1547 BFGS: 69 17:14:04 -142.042192 3.1598 BFGS: 70 17:14:05 -142.473574 3.1592 BFGS: 71 17:14:05 -142.899235 3.1627 BFGS: 72 17:14:05 -143.321250 3.2089 BFGS: 73 17:14:05 -143.738836 3.2821 BFGS: 74 17:14:06 -144.174037 3.4279 BFGS: 75 17:14:06 -144.812732 3.4311 BFGS: 76 17:14:06 -145.269768 3.5276 BFGS: 77 17:14:06 -145.667217 3.6247 BFGS: 78 17:14:06 -146.179422 3.7399 BFGS: 79 17:14:07 -146.613511 3.8335 BFGS: 80 17:14:07 -147.025071 3.9259 BFGS: 81 17:14:07 -147.421337 4.0031 BFGS: 82 17:14:07 -147.806188 4.0653 BFGS: 83 17:14:07 -148.185056 4.1115 BFGS: 84 17:14:08 -148.562960 4.1473 BFGS: 85 17:14:08 -148.941492 4.1739 BFGS: 86 17:14:08 -149.320365 4.2005 BFGS: 87 17:14:08 -149.699027 4.2159 BFGS: 88 17:14:08 -150.081486 4.2128 BFGS: 89 17:14:08 -150.473607 4.1981 BFGS: 90 17:14:08 -150.877328 4.1466 BFGS: 91 17:14:09 -151.289494 4.1561 BFGS: 92 17:14:09 -151.696042 4.3370 BFGS: 93 17:14:10 -152.057212 5.5225 BFGS: 94 17:14:10 -152.563252 5.1300 BFGS: 95 17:14:10 -153.218889 4.4717 BFGS: 96 17:14:10 -153.896661 4.4390 BFGS: 97 17:14:10 -154.601010 4.4624 BFGS: 98 17:14:11 -155.444530 8.0328 BFGS: 99 17:14:11 -156.356239 20.9500 BFGS: 100 17:14:11 -157.119999 6.8700 BFGS: 101 17:14:11 -158.166298 6.6942 BFGS: 102 17:14:12 -159.106524 6.3852 BFGS: 103 17:14:12 -160.076299 6.0031 BFGS: 104 17:14:12 -161.085280 5.6484 BFGS: 105 17:14:13 -162.128968 5.9274 BFGS: 106 17:14:13 -163.433700 6.5857 BFGS: 107 17:14:13 -164.629796 6.7933 BFGS: 108 17:14:13 -165.704439 7.1081 BFGS: 109 17:14:14 -167.011488 7.4702 BFGS: 110 17:14:14 -167.959444 7.6897 BFGS: 111 17:14:14 -168.771354 7.8889 BFGS: 112 17:14:14 -169.853882 8.2129 BFGS: 113 17:14:14 -170.777528 8.5354 BFGS: 114 17:14:14 -171.996151 9.1761 BFGS: 115 17:14:14 -173.141044 9.9527 BFGS: 116 17:14:15 -174.170148 10.4414 BFGS: 117 17:14:15 -175.261411 11.2348 BFGS: 118 17:14:15 -176.306070 11.4666 BFGS: 119 17:14:15 -177.220235 11.4156 BFGS: 120 17:14:15 -178.400776 10.7844 BFGS: 121 17:14:15 -179.743493 10.3058 BFGS: 122 17:14:16 -181.287246 10.6220 BFGS: 123 17:14:16 -182.712661 11.3958 BFGS: 124 17:14:16 -184.138642 11.9349 BFGS: 125 17:14:16 -185.456962 11.7271 BFGS: 126 17:14:16 -186.890705 12.2932 BFGS: 127 17:14:17 -188.273233 12.6716 BFGS: 128 17:14:17 -189.579282 13.8123 BFGS: 129 17:14:17 -190.844641 14.2621 BFGS: 130 17:14:17 -192.024291 16.5534 BFGS: 131 17:14:17 -192.949659 44.9514 BFGS: 132 17:14:17 -194.017969 43.6564 BFGS: 133 17:14:17 -195.134170 42.9871 BFGS: 134 17:14:17 -196.221398 41.1085 BFGS: 135 17:14:18 -197.290146 30.1959 BFGS: 136 17:14:18 -198.275891 36.1409 BFGS: 137 17:14:18 -199.292068 23.8644 BFGS: 138 17:14:18 -200.321899 24.8207 BFGS: 139 17:14:18 -201.524671 20.8544 BFGS: 140 17:14:18 -202.812810 18.6556 BFGS: 141 17:14:19 -204.097546 18.8042 BFGS: 142 17:14:19 -205.514880 17.0505 BFGS: 143 17:14:19 -206.765059 15.5901 BFGS: 144 17:14:19 -208.031164 14.5727 BFGS: 145 17:14:19 -209.425561 14.3434 BFGS: 146 17:14:19 -210.847231 14.3256 BFGS: 147 17:14:19 -212.033662 15.2688 BFGS: 148 17:14:20 -213.745452 14.9564 BFGS: 149 17:14:20 -215.396148 14.5079 BFGS: 150 17:14:20 -217.117181 14.0790 BFGS: 151 17:14:20 -219.029437 13.5526 BFGS: 152 17:14:20 -220.917305 12.8499 BFGS: 153 17:14:21 -222.922203 12.4193 BFGS: 154 17:14:21 -224.891184 12.7016 BFGS: 155 17:14:21 -226.983181 13.2368 BFGS: 156 17:14:21 -229.092683 13.8648 BFGS: 157 17:14:21 -231.296338 14.4700 BFGS: 158 17:14:21 -233.542140 14.7236 BFGS: 159 17:14:21 -235.826245 16.0311 BFGS: 160 17:14:21 -237.667900 23.9966 BFGS: 161 17:14:22 -239.723495 28.6074 BFGS: 162 17:14:22 -241.300913 73.2689 BFGS: 163 17:14:22 -243.482031 117.5926 BFGS: 164 17:14:22 -245.381245 111.6973 BFGS: 165 17:14:22 -247.521553 139.8063 BFGS: 166 17:14:22 -249.150193 191.9843 BFGS: 167 17:14:22 -250.699176 163.9131 BFGS: 168 17:14:23 -252.627443 140.8473 BFGS: 169 17:14:23 -254.569138 101.0060 BFGS: 170 17:14:23 -256.363839 52.0902 BFGS: 171 17:14:23 -258.150862 57.1421 BFGS: 172 17:14:23 -259.959651 77.1882 BFGS: 173 17:14:23 -261.652364 72.5122 BFGS: 174 17:14:23 -263.184588 66.7766 BFGS: 175 17:14:23 -264.742976 62.6699 BFGS: 176 17:14:24 -266.300294 59.1244 BFGS: 177 17:14:24 -267.832951 55.0020 BFGS: 178 17:14:24 -269.346673 50.8436 BFGS: 179 17:14:24 -270.917788 45.8859 BFGS: 180 17:14:24 -273.239425 42.3889 BFGS: 181 17:14:24 -275.402520 40.0160 BFGS: 182 17:14:24 -277.694182 38.8830 BFGS: 183 17:14:25 -280.032639 39.2363 BFGS: 184 17:14:25 -282.370480 40.0875 BFGS: 185 17:14:25 -284.454262 39.6133 BFGS: 186 17:14:25 -286.420867 39.0068 BFGS: 187 17:14:25 -288.486554 38.3901 BFGS: 188 17:14:25 -290.512778 37.5679 BFGS: 189 17:14:26 -292.503390 36.4158 BFGS: 190 17:14:26 -294.511765 35.1728 BFGS: 191 17:14:26 -296.585995 33.9749 BFGS: 192 17:14:26 -298.710939 32.8028 BFGS: 193 17:14:26 -300.992285 31.5806 BFGS: 194 17:14:26 -303.747256 30.2477 BFGS: 195 17:14:27 -306.419366 29.1878 BFGS: 196 17:14:27 -309.125110 28.4041 BFGS: 197 17:14:27 -311.788183 28.0151 BFGS: 198 17:14:27 -314.476592 27.8577 BFGS: 199 17:14:27 -316.873328 27.5447 BFGS: 200 17:14:27 -319.366315 26.8287 BFGS: 201 17:14:27 -321.568692 25.9914 BFGS: 202 17:14:27 -323.756577 26.1757 BFGS: 203 17:14:28 -326.088141 26.7128 BFGS: 204 17:14:28 -328.377761 27.0793 BFGS: 205 17:14:28 -330.729452 27.4773 BFGS: 206 17:14:28 -333.078761 27.8771 BFGS: 207 17:14:28 -335.433106 28.2401 BFGS: 208 17:14:28 -337.718104 136.9909 BFGS: 209 17:14:28 -339.962300 159.3739 BFGS: 210 17:14:29 -342.206213 61.9280 BFGS: 211 17:14:29 -344.509299 35.2609 BFGS: 212 17:14:29 -346.873510 29.5218 BFGS: 213 17:14:29 -349.272092 29.6464 BFGS: 214 17:14:30 -351.692947 29.8035 BFGS: 215 17:14:30 -354.132675 29.9372 BFGS: 216 17:14:30 -356.622562 29.9658 BFGS: 217 17:14:30 -359.194838 29.9628 BFGS: 218 17:14:30 -361.638632 29.9422 BFGS: 219 17:14:30 -363.913441 29.8892 BFGS: 220 17:14:31 -365.970030 29.8002 BFGS: 221 17:14:31 -368.156026 29.7717 BFGS: 222 17:14:31 -370.274937 29.7194 BFGS: 223 17:14:31 -372.416785 29.7016 BFGS: 224 17:14:31 -374.642704 29.7289 BFGS: 225 17:14:32 -376.941975 29.8019 BFGS: 226 17:14:32 -379.383545 29.9574 BFGS: 227 17:14:32 -382.017862 30.1930 BFGS: 228 17:14:32 -384.851204 30.4668 BFGS: 229 17:14:32 -387.720254 30.6993 BFGS: 230 17:14:32 -390.677456 30.8051 BFGS: 231 17:14:32 -393.636791 30.5049 BFGS: 232 17:14:33 -396.626067 29.7783 BFGS: 233 17:14:33 -399.582887 28.9497 BFGS: 234 17:14:33 -402.617057 28.3311 BFGS: 235 17:14:33 -405.714525 28.1895 BFGS: 236 17:14:33 -408.670461 28.6206 BFGS: 237 17:14:33 -411.381730 29.3952 BFGS: 238 17:14:33 -413.940623 30.2678 BFGS: 239 17:14:34 -416.474789 31.1179 BFGS: 240 17:14:34 -419.019054 31.9660 BFGS: 241 17:14:34 -421.596197 32.7105 BFGS: 242 17:14:34 -423.935546 33.3436 BFGS: 243 17:14:34 -426.639241 33.8731 BFGS: 244 17:14:34 -429.374353 34.4196 BFGS: 245 17:14:35 -432.196263 35.0177 BFGS: 246 17:14:35 -435.045473 35.5626 BFGS: 247 17:14:35 -437.858633 36.1572 BFGS: 248 17:14:35 -440.621012 36.6612 BFGS: 249 17:14:35 -443.122979 37.1010 BFGS: 250 17:14:36 -445.459604 37.4122 BFGS: 251 17:14:36 -447.661515 37.6013 BFGS: 252 17:14:36 -449.898379 37.6280 BFGS: 253 17:14:36 -452.072458 37.4443 BFGS: 254 17:14:36 -454.236569 37.0325 BFGS: 255 17:14:37 -456.360272 49.3108 BFGS: 256 17:14:37 -458.547689 610.7940 BFGS: 257 17:14:37 -460.769166 211.3554 BFGS: 258 17:14:37 -462.970694 224.0415 BFGS: 259 17:14:38 -465.087905 160.6955 BFGS: 260 17:14:38 -467.891943 123.2306 BFGS: 261 17:14:38 -470.679718 107.8947 BFGS: 262 17:14:38 -473.200099 99.6119 BFGS: 263 17:14:39 -476.133237 89.4400 BFGS: 264 17:14:39 -479.054210 80.5214 BFGS: 265 17:14:39 -482.003320 73.0009 BFGS: 266 17:14:39 -484.968244 66.8073 BFGS: 267 17:14:39 -487.805476 63.1153 BFGS: 268 17:14:39 -491.507815 58.4380 BFGS: 269 17:14:39 -494.939530 55.8250 BFGS: 270 17:14:39 -498.665308 53.6693 BFGS: 271 17:14:39 -502.539575 51.5254 BFGS: 272 17:14:39 -506.302395 49.7635 BFGS: 273 17:14:39 -510.016103 49.0227 BFGS: 274 17:14:40 -514.007075 50.5274 BFGS: 275 17:14:40 -518.004057 53.8339 BFGS: 276 17:14:40 -522.175992 62.0400 BFGS: 277 17:14:40 -526.474949 81.0127 BFGS: 278 17:14:40 -530.867749 189.3492 BFGS: 279 17:14:40 -535.085239 298.9894 BFGS: 280 17:14:40 -539.376466 120.3796 BFGS: 281 17:14:40 -543.970766 108.3241 BFGS: 282 17:14:41 -548.411876 113.2553 BFGS: 283 17:14:41 -553.072951 88.1502 BFGS: 284 17:14:41 -558.430810 139.3735 BFGS: 285 17:14:41 -563.637233 100.9582 BFGS: 286 17:14:41 -568.615344 148.0080 BFGS: 287 17:14:41 -573.995114 149.4337 BFGS: 288 17:14:41 -579.305984 134.9359 BFGS: 289 17:14:42 -584.620525 132.2990 BFGS: 290 17:14:42 -590.250246 124.0181 BFGS: 291 17:14:42 -596.032474 116.0853 BFGS: 292 17:14:42 -600.931624 110.4749 BFGS: 293 17:14:42 -605.452475 107.7040 BFGS: 294 17:14:42 -610.204469 105.9886 BFGS: 295 17:14:42 -615.077686 103.9072 BFGS: 296 17:14:43 -619.961091 100.9611 BFGS: 297 17:14:43 -624.833857 98.5819 BFGS: 298 17:14:43 -629.572787 96.8814 BFGS: 299 17:14:43 -634.178126 96.1785 BFGS: 300 17:14:43 -638.803171 96.2157 BFGS: 301 17:14:43 -643.270075 96.7399 BFGS: 302 17:14:44 -647.410333 97.5553 BFGS: 303 17:14:44 -651.231352 98.4659 BFGS: 304 17:14:44 -654.826659 99.3911 BFGS: 305 17:14:44 -658.213011 100.1957 BFGS: 306 17:14:44 -661.398683 100.6607 BFGS: 307 17:14:44 -664.432612 100.5700 BFGS: 308 17:14:45 -667.651923 100.0776 BFGS: 309 17:14:45 -670.910246 99.1243 BFGS: 310 17:14:45 -674.239114 97.9760 BFGS: 311 17:14:45 -677.934670 97.6158 BFGS: 312 17:14:46 -681.941949 97.5487 BFGS: 313 17:14:46 -685.695471 135.3999 BFGS: 314 17:14:46 -689.948953 131.0780 BFGS: 315 17:14:46 -694.227056 191.9223 BFGS: 316 17:14:46 -698.398244 188.7721 BFGS: 317 17:14:47 -702.289808 277.5086 BFGS: 318 17:14:47 -706.024212 199.0220 BFGS: 319 17:14:47 -708.827924 468.4011 BFGS: 320 17:14:47 -713.613589 429.7872 BFGS: 321 17:14:47 -718.332243 113.5098 BFGS: 322 17:14:47 -722.707625 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-3166.158221 48304.7339 BFGS: 943 17:16:16 -3166.357596 21058.3241 BFGS: 944 17:16:17 -3164.683602 26591.4375 BFGS: 945 17:16:17 -3163.936101 32798.7072 BFGS: 946 17:16:17 -3162.591639 23522.8150 BFGS: 947 17:16:17 -3160.477131 11932.9987 BFGS: 948 17:16:17 -3162.459286 8520.9338 BFGS: 949 17:16:18 -3163.645044 12464.9835 BFGS: 950 17:16:18 -3164.023367 11693.2283 BFGS: 951 17:16:18 -3164.344417 12168.2137 BFGS: 952 17:16:18 -3164.966946 12450.3671 BFGS: 953 17:16:18 -3165.150287 11850.3127 BFGS: 954 17:16:18 -3165.915419 14026.0463 BFGS: 955 17:16:18 -3166.386699 17407.4330 BFGS: 956 17:16:18 -3166.661761 18843.0062 BFGS: 957 17:16:18 -3166.946948 18411.0869 BFGS: 958 17:16:18 -3167.209077 18522.6078 BFGS: 959 17:16:19 -3167.497811 18307.2627 BFGS: 960 17:16:19 -3167.729657 16172.8184 BFGS: 961 17:16:19 -3168.054667 17236.7033 BFGS: 962 17:16:19 -3168.351158 28197.5290 BFGS: 963 17:16:19 -3168.630746 20232.3186 BFGS: 964 17:16:19 -3167.480048 107118.8767 BFGS: 965 17:16:19 -3167.308737 18906.6277 BFGS: 966 17:16:19 -3168.791684 38601.2642 BFGS: 967 17:16:19 -3169.265070 31554.6812 BFGS: 968 17:16:19 -3169.421750 39221.9791 BFGS: 969 17:16:19 -3168.616917 153293.6722 BFGS: 970 17:16:19 -3169.943799 32513.9639 BFGS: 971 17:16:20 -3170.665863 12005.7052 BFGS: 972 17:16:20 -3171.098698 10806.5666 BFGS: 973 17:16:20 -3171.566756 8038.2297 BFGS: 974 17:16:20 -3171.914961 6610.0857 BFGS: 975 17:16:20 -3172.195495 5623.4127 BFGS: 976 17:16:20 -3172.485402 4888.8682 BFGS: 977 17:16:20 -3172.730951 4284.5559 BFGS: 978 17:16:20 -3172.964649 3977.8840 BFGS: 979 17:16:20 -3173.183635 3989.4128 BFGS: 980 17:16:20 -3173.391946 3998.4857 BFGS: 981 17:16:20 -3173.590740 4005.4564 BFGS: 982 17:16:20 -3173.781453 4008.2226 BFGS: 983 17:16:20 -3173.964574 4006.5643 BFGS: 984 17:16:20 -3174.140972 4000.6511 BFGS: 985 17:16:20 -3174.311337 3991.1044 BFGS: 986 17:16:20 -3174.476293 3978.2474 BFGS: 987 17:16:20 -3174.636317 3963.1387 BFGS: 988 17:16:21 -3174.791900 4073.0731 BFGS: 989 17:16:21 -3174.943145 4168.6906 BFGS: 990 17:16:21 -3175.086482 4513.8646 BFGS: 991 17:16:21 -3175.231431 4325.3688 BFGS: 992 17:16:21 -3175.366477 4521.3537 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-828979c5-1fd4-4703-bb3b-7513bdddd3d0-007-f875f3f7-aad3-4529-9b9d-068b054c2a7c/TE_684565527806_001-and-MO_612732924171_002-1695337768/staged_job_files/repository/te/EquilibriumCrystalStructure_A9B5_aP28_1_18a_10a_OTi__TE_684565527806_001/] - [user=bwaters2] - [host=c004] - [PID=2497302] - [date=Thu Sep 21 17:16:28 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-828979c5-1fd4-4703-bb3b-7513bdddd3d0-007-f875f3f7-aad3-4529-9b9d-068b054c2a7c/TE_684565527806_001-and-MO_612732924171_002-1695337768/staged_job_files/repository/te/EquilibriumCrystalStructure_A9B5_aP28_1_18a_10a_OTi__TE_684565527806_001/] - [user=bwaters2] - [host=c004] - [PID=2497302] - [date=Thu Sep 21 17:16:28 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.