element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP34_2_11i_6i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7094', '1.73682', '1.2747399', '89.2224', '108.59', '100.0086', '0.4241085', '0.93304981', '0.70226959', '0.19735013', '0.53107328', '0.44105015', '0.45425289', '0.56471631', '0.16327253', '0.99107266', '0.61233877', '0.085792189', '0.18046651', '0.65208459', '0.80001631', '0.67011304', '0.72062568', '0.74491502', '0.93397481', '0.75151145', '0.41889351', '0.44060724', '0.79535338', '0.35056967', '0.63042058', '0.84728778', '0.074769992', '0.1206794', '0.8963194', '0.020134531', '0.90605718', '0.97196777', '0.64043135', '0.75914151', '0.91701917', '0.85167086', '0.77394915', '0.90763428', '0.36102263', '0.30820007', '0.74354035', '0.074465868', '0.30065573', '0.74041063', '0.56697535', '0.8187919', '0.56514961', '0.80194026', '0.81191384', '0.56045675', '0.29718483'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.4241085 0.93304981 0.70226959] [0.19735013 0.53107328 0.44105015] [0.45425289 0.56471631 0.16327253] [0.99107266 0.61233877 0.08579219] [0.18046651 0.65208459 0.80001631] [0.67011304 0.72062568 0.74491502] [0.93397481 0.75151145 0.41889351] [0.44060724 0.79535338 0.35056967] [0.63042058 0.84728778 0.07476999] [0.1206794 0.8963194 0.02013453] [0.90605718 0.97196777 0.64043135] [0.75914151 0.91701917 0.85167086] [0.77394915 0.90763428 0.36102263] [0.30820007 0.74354035 0.07446587] [0.30065573 0.74041063 0.56697535] [0.8187919 0.56514961 0.80194026] [0.81191384 0.56045675 0.29718483]] spacegroup = 2 cell = [[5.7094, 0, 0], [-1.7233958326809, 9.7652920716125, 0], [-2.3201819143012, -0.30917173979777, 6.8913317087382]] ========================================= Step Time Energy fmax BFGS: 0 13:39:40 -127.402524 84.6461 BFGS: 1 13:39:41 -157.741170 33.8339 BFGS: 2 13:39:42 -171.115949 33.0848 BFGS: 3 13:39:42 -178.293849 30.3904 BFGS: 4 13:39:42 -184.469485 28.7605 BFGS: 5 13:39:43 -190.367954 27.1788 BFGS: 6 13:39:43 -196.390646 25.6917 BFGS: 7 13:39:44 -202.719774 24.1616 BFGS: 8 13:39:44 -209.375091 22.5364 BFGS: 9 13:39:44 -216.359347 20.7804 BFGS: 10 13:39:45 -223.259540 19.0755 BFGS: 11 13:39:45 -229.953020 17.4485 BFGS: 12 13:39:45 -236.485697 16.6916 BFGS: 13 13:39:45 -243.000979 16.4384 BFGS: 14 13:39:45 -249.485338 16.4854 BFGS: 15 13:39:45 -255.595703 16.1440 BFGS: 16 13:39:45 -261.448001 16.1149 BFGS: 17 13:39:45 -267.050493 16.5574 BFGS: 18 13:39:46 -272.151973 17.1276 BFGS: 19 13:39:46 -276.965174 17.9585 BFGS: 20 13:39:46 -281.685770 18.1238 BFGS: 21 13:39:46 -286.346900 14.5916 BFGS: 22 13:39:46 -291.556298 10.6814 BFGS: 23 13:39:46 -296.888788 10.8991 BFGS: 24 13:39:46 -301.773450 9.9577 BFGS: 25 13:39:46 -306.433203 9.1370 BFGS: 26 13:39:46 -310.481751 7.4615 BFGS: 27 13:39:46 -314.264847 6.0686 BFGS: 28 13:39:46 -317.662349 5.1765 BFGS: 29 13:39:46 -320.737564 5.3066 BFGS: 30 13:39:46 -323.708828 6.1185 BFGS: 31 13:39:46 -326.556277 6.9384 BFGS: 32 13:39:46 -329.417930 7.7175 BFGS: 33 13:39:46 -332.142364 8.4461 BFGS: 34 13:39:46 -334.875271 9.1146 BFGS: 35 13:39:46 -337.636907 9.7152 BFGS: 36 13:39:46 -340.261791 10.1870 BFGS: 37 13:39:46 -342.703230 10.4949 BFGS: 38 13:39:46 -345.112393 10.6880 BFGS: 39 13:39:46 -347.064340 10.7764 BFGS: 40 13:39:46 -349.273854 11.0092 BFGS: 41 13:39:46 -351.562905 11.1875 BFGS: 42 13:39:46 -353.777138 11.2543 BFGS: 43 13:39:46 -355.680096 11.1994 BFGS: 44 13:39:46 -357.310066 11.0964 BFGS: 45 13:39:46 -358.879365 11.0031 BFGS: 46 13:39:46 -360.498152 10.8877 BFGS: 47 13:39:46 -362.134968 10.7431 BFGS: 48 13:39:46 -363.574404 10.6639 BFGS: 49 13:39:47 -364.911366 10.6208 BFGS: 50 13:39:47 -366.204700 10.5630 BFGS: 51 13:39:47 -367.422951 10.5083 BFGS: 52 13:39:47 -368.489949 10.4801 BFGS: 53 13:39:47 -369.416626 10.4634 BFGS: 54 13:39:47 -370.271206 10.4482 BFGS: 55 13:39:47 -371.096528 10.4159 BFGS: 56 13:39:47 -371.915409 10.3831 BFGS: 57 13:39:47 -372.744906 10.3370 BFGS: 58 13:39:47 -373.589284 10.2929 BFGS: 59 13:39:47 -374.452015 10.5181 BFGS: 60 13:39:47 -375.323712 11.0550 BFGS: 61 13:39:47 -376.184847 11.6794 BFGS: 62 13:39:47 -377.001834 12.2952 BFGS: 63 13:39:47 -377.741216 12.8836 BFGS: 64 13:39:47 -378.453560 13.1934 BFGS: 65 13:39:47 -379.160849 13.3169 BFGS: 66 13:39:47 -379.870667 13.3090 BFGS: 67 13:39:47 -380.583116 13.2495 BFGS: 68 13:39:47 -381.303050 13.1484 BFGS: 69 13:39:47 -382.026325 13.0388 BFGS: 70 13:39:48 -382.754733 12.9251 BFGS: 71 13:39:48 -383.484834 12.8126 BFGS: 72 13:39:48 -384.215423 12.7003 BFGS: 73 13:39:48 -384.952492 12.5817 BFGS: 74 13:39:48 -385.700284 12.4605 BFGS: 75 13:39:48 -386.463365 12.3456 BFGS: 76 13:39:48 -387.245765 12.2311 BFGS: 77 13:39:48 -388.060084 12.1224 BFGS: 78 13:39:48 -388.928142 12.0084 BFGS: 79 13:39:48 -389.889836 11.8892 BFGS: 80 13:39:48 -391.019986 11.7995 BFGS: 81 13:39:48 -392.402726 11.9182 BFGS: 82 13:39:49 -394.065293 12.0176 BFGS: 83 13:39:49 -395.818114 12.0775 BFGS: 84 13:39:49 -397.367703 12.0450 BFGS: 85 13:39:49 -398.939028 12.0117 BFGS: 86 13:39:49 -400.441534 12.0072 BFGS: 87 13:39:49 -401.890549 11.9986 BFGS: 88 13:39:49 -403.355795 11.9906 BFGS: 89 13:39:49 -404.923391 12.0032 BFGS: 90 13:39:49 -406.681518 12.1247 BFGS: 91 13:39:49 -408.307702 14.2704 BFGS: 92 13:39:49 -409.744556 16.9724 BFGS: 93 13:39:49 -410.945667 18.4648 BFGS: 94 13:39:49 -412.424252 21.2650 BFGS: 95 13:39:49 -414.199792 21.8365 BFGS: 96 13:39:50 -415.983348 21.2808 BFGS: 97 13:39:50 -419.452102 19.9670 BFGS: 98 13:39:50 -422.766756 18.3965 BFGS: 99 13:39:50 -425.344988 18.8680 BFGS: 100 13:39:50 -428.107551 19.5899 BFGS: 101 13:39:50 -430.947525 19.8630 BFGS: 102 13:39:50 -434.265033 17.4926 BFGS: 103 13:39:50 -437.906714 16.1561 BFGS: 104 13:39:51 -441.492083 14.1099 BFGS: 105 13:39:52 -444.886093 11.2427 BFGS: 106 13:39:52 -447.210656 11.3395 BFGS: 107 13:39:52 -449.277911 14.6124 BFGS: 108 13:39:53 -451.013281 17.3945 BFGS: 109 13:39:53 -452.929893 19.8639 BFGS: 110 13:39:54 -454.907547 21.8275 BFGS: 111 13:39:54 -457.180067 23.7628 BFGS: 112 13:39:55 -459.514713 24.2249 BFGS: 113 13:39:55 -461.564634 25.8021 BFGS: 114 13:39:56 -463.291916 23.0614 BFGS: 115 13:39:57 -464.810402 24.4983 BFGS: 116 13:39:57 -466.307017 22.8310 BFGS: 117 13:39:58 -467.751479 22.7061 BFGS: 118 13:39:59 -469.174037 22.3747 BFGS: 119 13:39:59 -470.581602 22.0538 BFGS: 120 13:40:00 -471.972672 21.7782 BFGS: 121 13:40:00 -473.354952 21.3113 BFGS: 122 13:40:01 -474.713873 20.8186 BFGS: 123 13:40:02 -476.062300 20.2581 BFGS: 124 13:40:02 -477.448406 19.5065 BFGS: 125 13:40:03 -478.807256 18.7011 BFGS: 126 13:40:03 -480.125532 18.7075 BFGS: 127 13:40:04 -481.421739 17.9468 BFGS: 128 13:40:04 -482.638538 17.3066 BFGS: 129 13:40:05 -483.794896 16.2040 BFGS: 130 13:40:05 -484.845043 15.8092 BFGS: 131 13:40:05 -485.868634 14.8496 BFGS: 132 13:40:06 -486.785964 14.6009 BFGS: 133 13:40:07 -487.691609 14.0157 BFGS: 134 13:40:07 -488.516226 13.7001 BFGS: 135 13:40:08 -489.321335 13.4693 BFGS: 136 13:40:09 -490.085529 13.1328 BFGS: 137 13:40:09 -490.836917 12.9623 BFGS: 138 13:40:10 -491.577205 12.6612 BFGS: 139 13:40:10 -492.319020 12.4190 BFGS: 140 13:40:11 -493.061953 12.1907 BFGS: 141 13:40:11 -493.814783 11.9946 BFGS: 142 13:40:12 -494.584813 11.7671 BFGS: 143 13:40:12 -495.386059 11.5768 BFGS: 144 13:40:13 -496.228383 11.3921 BFGS: 145 13:40:13 -497.104310 11.5096 BFGS: 146 13:40:13 -497.975534 11.5714 BFGS: 147 13:40:13 -498.769476 11.4928 BFGS: 148 13:40:13 -499.826012 11.5060 BFGS: 149 13:40:13 -500.842071 11.5930 BFGS: 150 13:40:13 -501.799974 11.5836 BFGS: 151 13:40:13 -502.693807 11.4586 BFGS: 152 13:40:13 -503.560154 11.2422 BFGS: 153 13:40:13 -504.430126 10.9724 BFGS: 154 13:40:13 -505.317834 11.6873 BFGS: 155 13:40:13 -506.214280 12.5817 BFGS: 156 13:40:13 -507.088617 13.6217 BFGS: 157 13:40:13 -507.837536 14.6374 BFGS: 158 13:40:13 -509.019547 13.7243 BFGS: 159 13:40:13 -510.007318 13.7863 BFGS: 160 13:40:13 -511.004235 14.5566 BFGS: 161 13:40:13 -512.017640 15.3595 BFGS: 162 13:40:13 -513.045874 16.0741 BFGS: 163 13:40:13 -514.087466 16.7362 BFGS: 164 13:40:14 -515.143541 17.2769 BFGS: 165 13:40:14 -516.218776 17.7915 BFGS: 166 13:40:14 -517.324603 18.1274 BFGS: 167 13:40:14 -518.470857 18.3514 BFGS: 168 13:40:14 -519.669222 18.1998 BFGS: 169 13:40:14 -520.903319 17.6671 BFGS: 170 13:40:14 -522.147708 16.5765 BFGS: 171 13:40:14 -523.590907 17.8083 BFGS: 172 13:40:14 -524.891487 18.9785 BFGS: 173 13:40:14 -526.174544 18.7297 BFGS: 174 13:40:14 -527.249846 19.3952 BFGS: 175 13:40:14 -528.341440 18.8126 BFGS: 176 13:40:14 -529.320536 19.5615 BFGS: 177 13:40:14 -530.375385 19.2792 BFGS: 178 13:40:14 -531.409544 19.2295 BFGS: 179 13:40:14 -532.405460 18.7876 BFGS: 180 13:40:14 -533.264183 18.4470 BFGS: 181 13:40:14 -534.407475 18.4555 BFGS: 182 13:40:14 -535.593732 18.0922 BFGS: 183 13:40:14 -536.915504 17.8161 BFGS: 184 13:40:15 -538.203330 17.2205 BFGS: 185 13:40:15 -539.606862 16.4587 BFGS: 186 13:40:15 -540.819644 15.4301 BFGS: 187 13:40:15 -542.160464 15.5584 BFGS: 188 13:40:15 -543.567464 15.8001 BFGS: 189 13:40:15 -544.779300 15.9908 BFGS: 190 13:40:15 -546.050107 14.0770 BFGS: 191 13:40:15 -547.115568 13.3011 BFGS: 192 13:40:15 -548.181950 12.0030 BFGS: 193 13:40:15 -549.229495 12.0443 BFGS: 194 13:40:15 -550.272764 12.8275 BFGS: 195 13:40:15 -551.300912 13.4345 BFGS: 196 13:40:15 -552.322277 13.8475 BFGS: 197 13:40:15 -553.331507 13.9242 BFGS: 198 13:40:15 -554.324220 13.5571 BFGS: 199 13:40:15 -555.283984 12.9152 BFGS: 200 13:40:15 -556.193684 12.5687 BFGS: 201 13:40:15 -557.053957 12.3562 BFGS: 202 13:40:15 -557.821080 12.1311 BFGS: 203 13:40:15 -558.556658 12.2561 BFGS: 204 13:40:15 -559.197657 12.4938 BFGS: 205 13:40:15 -559.851907 12.4977 BFGS: 206 13:40:15 -560.425590 12.4656 BFGS: 207 13:40:15 -561.021196 12.3741 BFGS: 208 13:40:15 -561.593553 12.0620 BFGS: 209 13:40:15 -562.176024 11.7767 BFGS: 210 13:40:15 -562.754248 11.5009 BFGS: 211 13:40:15 -563.328423 11.3462 BFGS: 212 13:40:16 -563.889880 11.1417 BFGS: 213 13:40:16 -564.435197 10.8585 BFGS: 214 13:40:16 -564.959445 10.5085 BFGS: 215 13:40:16 -565.461747 10.1314 BFGS: 216 13:40:16 -565.943904 9.6792 BFGS: 217 13:40:16 -566.405487 9.3272 BFGS: 218 13:40:16 -566.852423 8.8441 BFGS: 219 13:40:16 -567.273840 8.7307 BFGS: 220 13:40:16 -567.710532 8.6966 BFGS: 221 13:40:16 -568.123670 9.2432 BFGS: 222 13:40:16 -568.562456 9.3344 BFGS: 223 13:40:16 -568.981765 9.6074 BFGS: 224 13:40:16 -569.419282 9.7559 BFGS: 225 13:40:16 -569.846958 9.8223 BFGS: 226 13:40:16 -570.280864 9.9660 BFGS: 227 13:40:16 -570.711599 9.9455 BFGS: 228 13:40:16 -571.138002 10.0288 BFGS: 229 13:40:16 -571.565165 9.9824 BFGS: 230 13:40:16 -571.988493 9.9871 BFGS: 231 13:40:16 -572.415232 9.9322 BFGS: 232 13:40:16 -572.838821 9.8573 BFGS: 233 13:40:16 -573.266447 9.7792 BFGS: 234 13:40:16 -573.691366 9.6257 BFGS: 235 13:40:16 -574.121163 9.5050 BFGS: 236 13:40:16 -574.547274 9.2802 BFGS: 237 13:40:16 -574.976548 9.1073 BFGS: 238 13:40:16 -575.400865 8.8258 BFGS: 239 13:40:17 -575.826252 8.7231 BFGS: 240 13:40:17 -576.245744 8.6142 BFGS: 241 13:40:17 -576.661074 8.4497 BFGS: 242 13:40:17 -577.070881 8.3051 BFGS: 243 13:40:17 -577.475292 8.0764 BFGS: 244 13:40:17 -577.874091 7.9154 BFGS: 245 13:40:17 -578.268436 7.7561 BFGS: 246 13:40:17 -578.655894 7.7550 BFGS: 247 13:40:17 -579.039642 7.6931 BFGS: 248 13:40:17 -579.415103 7.6728 BFGS: 249 13:40:17 -579.787592 7.6050 BFGS: 250 13:40:18 -580.154358 7.5641 BFGS: 251 13:40:18 -580.518019 7.4901 BFGS: 252 13:40:18 -580.877120 7.5593 BFGS: 253 13:40:18 -581.232640 7.8943 BFGS: 254 13:40:18 -581.584356 8.1626 BFGS: 255 13:40:18 -581.931987 8.4986 BFGS: 256 13:40:18 -582.278120 8.7620 BFGS: 257 13:40:18 -582.620216 9.0961 BFGS: 258 13:40:18 -582.962787 9.3489 BFGS: 259 13:40:18 -583.299023 9.6888 BFGS: 260 13:40:18 -583.636880 9.9302 BFGS: 261 13:40:18 -583.969108 10.2721 BFGS: 262 13:40:18 -584.303337 10.5017 BFGS: 263 13:40:18 -584.631578 10.8368 BFGS: 264 13:40:18 -584.961190 11.0620 BFGS: 265 13:40:18 -585.287478 11.3581 BFGS: 266 13:40:18 -585.613116 11.5783 BFGS: 267 13:40:18 -585.940198 11.8052 BFGS: 268 13:40:19 -586.268368 11.9870 BFGS: 269 13:40:19 -586.602340 12.1335 BFGS: 270 13:40:19 -586.939397 12.2635 BFGS: 271 13:40:19 -587.286359 12.3221 BFGS: 272 13:40:19 -587.637096 12.4045 BFGS: 273 13:40:19 -588.000264 12.3731 BFGS: 274 13:40:19 -588.364186 12.4098 BFGS: 275 13:40:19 -588.740612 12.2983 BFGS: 276 13:40:19 -589.116037 12.2779 BFGS: 277 13:40:19 -589.503088 12.0987 BFGS: 278 13:40:19 -589.885746 12.0240 BFGS: 279 13:40:19 -590.278977 11.7965 BFGS: 280 13:40:19 -590.665025 11.6812 BFGS: 281 13:40:19 -591.060426 11.4271 BFGS: 282 13:40:19 -591.447837 11.2863 BFGS: 283 13:40:19 -591.842298 11.0207 BFGS: 284 13:40:19 -592.227583 11.3279 BFGS: 285 13:40:19 -592.619090 12.0036 BFGS: 286 13:40:19 -593.002323 12.4756 BFGS: 287 13:40:19 -593.387131 13.0867 BFGS: 288 13:40:19 -593.766564 13.5790 BFGS: 289 13:40:19 -594.142770 14.1390 BFGS: 290 13:40:20 -594.513582 14.6223 BFGS: 291 13:40:20 -594.875809 15.1287 BFGS: 292 13:40:20 -595.231765 15.5769 BFGS: 293 13:40:20 -595.576432 16.0328 BFGS: 294 13:40:20 -595.922414 16.4255 BFGS: 295 13:40:20 -596.268712 16.8470 BFGS: 296 13:40:20 -596.629554 17.2306 BFGS: 297 13:40:20 -596.990914 17.6398 BFGS: 298 13:40:20 -597.374270 18.0604 BFGS: 299 13:40:20 -597.761007 18.4705 BFGS: 300 13:40:20 -598.174809 18.9513 BFGS: 301 13:40:20 -598.589521 19.3547 BFGS: 302 13:40:20 -599.034829 19.8917 BFGS: 303 13:40:20 -599.478367 20.2332 BFGS: 304 13:40:20 -599.954349 20.7981 BFGS: 305 13:40:20 -600.432303 21.0322 BFGS: 306 13:40:20 -600.945424 21.5666 BFGS: 307 13:40:20 -601.472685 21.6831 BFGS: 308 13:40:20 -602.041168 22.1492 BFGS: 309 13:40:20 -602.639144 22.1902 BFGS: 310 13:40:20 -603.269076 22.5123 BFGS: 311 13:40:21 -603.953966 22.6074 BFGS: 312 13:40:21 -604.627423 22.6352 BFGS: 313 13:40:21 -605.403514 22.9647 BFGS: 314 13:40:21 -606.097417 22.7870 BFGS: 315 13:40:21 -606.893112 23.2676 BFGS: 316 13:40:21 -607.578738 23.2775 BFGS: 317 13:40:21 -608.268530 23.2682 BFGS: 318 13:40:21 -608.902558 23.8020 BFGS: 319 13:40:21 -609.542265 23.3488 BFGS: 320 13:40:21 -610.196532 23.3696 BFGS: 321 13:40:21 -610.902412 22.9408 BFGS: 322 13:40:21 -611.623344 22.5780 BFGS: 323 13:40:21 -612.395342 22.2558 BFGS: 324 13:40:21 -613.185189 21.9009 BFGS: 325 13:40:21 -613.988162 21.4457 BFGS: 326 13:40:21 -614.830220 20.9009 BFGS: 327 13:40:21 -615.680899 20.3426 BFGS: 328 13:40:21 -616.568098 19.6396 BFGS: 329 13:40:22 -617.457224 18.9014 BFGS: 330 13:40:22 -618.381144 18.0896 BFGS: 331 13:40:22 -619.306339 17.4979 BFGS: 332 13:40:22 -620.261490 16.6284 BFGS: 333 13:40:22 -621.241395 15.9804 BFGS: 334 13:40:22 -622.245428 14.9872 BFGS: 335 13:40:22 -623.301644 14.1956 BFGS: 336 13:40:22 -624.364291 13.0846 BFGS: 337 13:40:22 -625.473443 12.1255 BFGS: 338 13:40:22 -626.495378 11.4553 BFGS: 339 13:40:22 -627.355570 10.7133 BFGS: 340 13:40:22 -628.125429 9.7712 BFGS: 341 13:40:22 -628.874457 8.5581 BFGS: 342 13:40:22 -629.572413 8.7405 BFGS: 343 13:40:22 -630.117096 8.1691 BFGS: 344 13:40:22 -630.618304 7.4857 BFGS: 345 13:40:22 -631.014146 7.4612 BFGS: 346 13:40:22 -631.378909 7.3547 BFGS: 347 13:40:23 -631.696830 7.2868 BFGS: 348 13:40:23 -631.997950 7.2387 BFGS: 349 13:40:23 -632.284875 7.1786 BFGS: 350 13:40:23 -632.564386 7.1300 BFGS: 351 13:40:23 -632.841134 7.0918 BFGS: 352 13:40:23 -633.115930 7.0371 BFGS: 353 13:40:23 -633.390688 7.1438 BFGS: 354 13:40:23 -633.666087 7.3518 BFGS: 355 13:40:23 -633.941682 7.4858 BFGS: 356 13:40:23 -634.219351 7.6645 BFGS: 357 13:40:23 -634.496703 7.7791 BFGS: 358 13:40:23 -634.776597 7.9249 BFGS: 359 13:40:23 -635.055886 8.0221 BFGS: 360 13:40:23 -635.337747 8.1414 BFGS: 361 13:40:23 -635.618812 8.2196 BFGS: 362 13:40:23 -635.901688 8.3139 BFGS: 363 13:40:23 -636.182849 8.3709 BFGS: 364 13:40:23 -636.464098 8.4304 BFGS: 365 13:40:23 -636.742091 8.4469 BFGS: 366 13:40:23 -637.024288 8.4924 BFGS: 367 13:40:23 -637.314247 8.5116 BFGS: 368 13:40:23 -637.606495 8.5476 BFGS: 369 13:40:23 -637.909251 8.5508 BFGS: 370 13:40:24 -638.212107 8.5647 BFGS: 371 13:40:24 -638.527574 8.5421 BFGS: 372 13:40:24 -638.842848 8.5215 BFGS: 373 13:40:24 -639.173174 8.4687 BFGS: 374 13:40:24 -639.504250 8.3989 BFGS: 375 13:40:24 -639.851681 8.3112 BFGS: 376 13:40:24 -640.201676 8.3645 BFGS: 377 13:40:24 -640.567826 8.5822 BFGS: 378 13:40:24 -640.939689 8.7831 BFGS: 379 13:40:24 -641.325768 8.9593 BFGS: 380 13:40:24 -641.719657 9.0995 BFGS: 381 13:40:24 -642.124599 9.2308 BFGS: 382 13:40:24 -642.537756 9.3018 BFGS: 383 13:40:24 -642.957829 9.3785 BFGS: 384 13:40:24 -643.386113 9.3806 BFGS: 385 13:40:24 -643.817131 9.3879 BFGS: 386 13:40:25 -644.254389 9.3212 BFGS: 387 13:40:25 -644.691807 9.2540 BFGS: 388 13:40:25 -645.132531 9.1271 BFGS: 389 13:40:25 -645.572308 8.9887 BFGS: 390 13:40:25 -646.014070 8.8023 BFGS: 391 13:40:25 -646.453124 8.6055 BFGS: 392 13:40:25 -646.892070 8.3706 BFGS: 393 13:40:26 -647.327576 8.1297 BFGS: 394 13:40:27 -647.761917 7.8546 BFGS: 395 13:40:27 -648.191490 7.5842 BFGS: 396 13:40:28 -648.619161 7.2751 BFGS: 397 13:40:28 -649.040187 7.0564 BFGS: 398 13:40:29 -649.457225 6.8681 BFGS: 399 13:40:29 -649.866057 6.6765 BFGS: 400 13:40:30 -650.270396 6.4637 BFGS: 401 13:40:30 -650.664212 6.2536 BFGS: 402 13:40:30 -651.052215 6.0245 BFGS: 403 13:40:31 -651.427687 5.7985 BFGS: 404 13:40:32 -651.795346 5.5584 BFGS: 405 13:40:32 -652.148086 5.4318 BFGS: 406 13:40:33 -652.491079 5.3453 BFGS: 407 13:40:33 -652.816181 5.2366 BFGS: 408 13:40:34 -653.129617 5.1274 BFGS: 409 13:40:34 -653.421824 4.9924 BFGS: 410 13:40:34 -653.699851 4.8596 BFGS: 411 13:40:34 -653.954384 4.6967 BFGS: 412 13:40:34 -654.190783 4.5364 BFGS: 413 13:40:34 -654.403722 4.3486 BFGS: 414 13:40:34 -654.594607 4.1731 BFGS: 415 13:40:34 -654.763197 4.1402 BFGS: 416 13:40:34 -654.908190 4.0077 BFGS: 417 13:40:34 -655.033465 3.9376 BFGS: 418 13:40:34 -655.137264 3.9441 BFGS: 419 13:40:34 -655.228176 3.8466 BFGS: 420 13:40:35 -655.306435 3.7314 BFGS: 421 13:40:35 -655.391145 3.9002 BFGS: 422 13:40:35 -655.497767 3.8597 BFGS: 423 13:40:35 -655.665310 3.7446 BFGS: 424 13:40:35 -655.815589 3.1481 BFGS: 425 13:40:35 -655.937854 2.5533 BFGS: 426 13:40:35 -656.002732 2.6438 BFGS: 427 13:40:35 -656.098263 3.0012 BFGS: 428 13:40:35 -656.181723 2.7704 BFGS: 429 13:40:35 -656.245017 2.9112 BFGS: 430 13:40:35 -656.300069 2.6883 BFGS: 431 13:40:35 -656.351950 2.5893 BFGS: 432 13:40:35 -656.405422 2.6003 BFGS: 433 13:40:35 -656.467382 2.4703 BFGS: 434 13:40:35 -656.523521 1.9059 BFGS: 435 13:40:35 -656.578629 1.5684 BFGS: 436 13:40:35 -656.609557 1.5797 BFGS: 437 13:40:35 -656.633077 1.4158 BFGS: 438 13:40:35 -656.657516 1.4110 BFGS: 439 13:40:35 -656.686525 1.9414 BFGS: 440 13:40:35 -656.717568 2.3574 BFGS: 441 13:40:35 -656.742229 2.3978 BFGS: 442 13:40:36 -656.764920 2.2601 BFGS: 443 13:40:36 -656.787171 2.0879 BFGS: 444 13:40:36 -656.806306 1.8978 BFGS: 445 13:40:36 -656.822877 1.7172 BFGS: 446 13:40:36 -656.836176 1.7366 BFGS: 447 13:40:36 -656.854714 1.8102 BFGS: 448 13:40:36 -656.871960 1.8166 BFGS: 449 13:40:36 -656.888093 1.8055 BFGS: 450 13:40:36 -656.903067 1.6638 BFGS: 451 13:40:36 -656.917434 1.5707 BFGS: 452 13:40:36 -656.931465 1.5438 BFGS: 453 13:40:36 -656.945763 1.4725 BFGS: 454 13:40:36 -656.960316 1.4429 BFGS: 455 13:40:36 -656.975520 1.3929 BFGS: 456 13:40:36 -656.991069 1.3685 BFGS: 457 13:40:36 -657.007213 1.3327 BFGS: 458 13:40:36 -657.023558 1.2991 BFGS: 459 13:40:36 -657.039840 1.2504 BFGS: 460 13:40:36 -657.055851 1.1893 BFGS: 461 13:40:36 -657.071018 1.1142 BFGS: 462 13:40:36 -657.085290 1.0315 BFGS: 463 13:40:36 -657.098345 0.9492 BFGS: 464 13:40:36 -657.109581 0.9107 BFGS: 465 13:40:36 -657.118234 0.9372 BFGS: 466 13:40:36 -657.128309 1.0073 BFGS: 467 13:40:37 -657.135076 1.0400 BFGS: 468 13:40:37 -657.141330 1.0424 BFGS: 469 13:40:37 -657.146432 1.0249 BFGS: 470 13:40:37 -657.150437 1.0060 BFGS: 471 13:40:37 -657.153484 0.9977 BFGS: 472 13:40:37 -657.156933 1.0086 BFGS: 473 13:40:37 -657.160880 1.0807 BFGS: 474 13:40:37 -657.165827 1.1486 BFGS: 475 13:40:37 -657.170168 1.1694 BFGS: 476 13:40:37 -657.174310 1.1534 BFGS: 477 13:40:37 -657.177500 1.1251 BFGS: 478 13:40:37 -657.180848 1.0894 BFGS: 479 13:40:37 -657.183434 1.0778 BFGS: 480 13:40:37 -657.185967 1.1230 BFGS: 481 13:40:37 -657.188308 1.1738 BFGS: 482 13:40:37 -657.190836 1.2452 BFGS: 483 13:40:37 -657.192802 1.2678 BFGS: 484 13:40:37 -657.194422 1.2641 BFGS: 485 13:40:37 -657.195699 1.2263 BFGS: 486 13:40:37 -657.197102 1.1752 BFGS: 487 13:40:37 -657.198543 1.1212 BFGS: 488 13:40:37 -657.200388 1.0716 BFGS: 489 13:40:37 -657.202370 1.0465 BFGS: 490 13:40:37 -657.204621 1.0538 BFGS: 491 13:40:37 -657.206594 1.0854 BFGS: 492 13:40:37 -657.208153 1.1196 BFGS: 493 13:40:37 -657.209388 1.1355 BFGS: 494 13:40:37 -657.210650 1.1325 BFGS: 495 13:40:38 -657.212150 1.1085 BFGS: 496 13:40:38 -657.214483 1.0561 BFGS: 497 13:40:38 -657.218102 0.9942 BFGS: 498 13:40:38 -657.223178 0.9366 BFGS: 499 13:40:38 -657.228957 0.9830 BFGS: 500 13:40:38 -657.235219 0.9985 BFGS: 501 13:40:38 -657.241673 0.9745 BFGS: 502 13:40:38 -657.247947 0.9191 BFGS: 503 13:40:38 -657.253786 0.8397 BFGS: 504 13:40:38 -657.259033 0.7412 BFGS: 505 13:40:38 -657.263548 0.6690 BFGS: 506 13:40:38 -657.267303 0.6310 BFGS: 507 13:40:38 -657.270307 0.5910 BFGS: 508 13:40:38 -657.272710 0.5539 BFGS: 509 13:40:38 -657.274725 0.5542 BFGS: 510 13:40:38 -657.276665 0.5420 BFGS: 511 13:40:38 -657.279054 0.5346 BFGS: 512 13:40:38 -657.280947 0.5530 BFGS: 513 13:40:38 -657.282053 0.5545 BFGS: 514 13:40:38 -657.282992 0.5312 BFGS: 515 13:40:38 -657.284276 0.5120 BFGS: 516 13:40:38 -657.286017 0.5368 BFGS: 517 13:40:38 -657.287616 0.5247 BFGS: 518 13:40:38 -657.288712 0.4976 BFGS: 519 13:40:38 -657.289670 0.4750 BFGS: 520 13:40:38 -657.291057 0.4974 BFGS: 521 13:40:38 -657.293144 0.5521 BFGS: 522 13:40:38 -657.296017 0.5503 BFGS: 523 13:40:39 -657.298836 0.5347 BFGS: 524 13:40:39 -657.300864 0.5236 BFGS: 525 13:40:39 -657.301986 0.5028 BFGS: 526 13:40:39 -657.302587 0.4750 BFGS: 527 13:40:39 -657.302982 0.4467 BFGS: 528 13:40:39 -657.303366 0.4203 BFGS: 529 13:40:39 -657.303741 0.4039 BFGS: 530 13:40:39 -657.304042 0.3964 BFGS: 531 13:40:39 -657.304257 0.3959 BFGS: 532 13:40:39 -657.304457 0.3888 BFGS: 533 13:40:39 -657.304695 0.3741 BFGS: 534 13:40:39 -657.304930 0.3610 BFGS: 535 13:40:39 -657.305098 0.3481 BFGS: 536 13:40:39 -657.305214 0.3366 BFGS: 537 13:40:39 -657.305334 0.3293 BFGS: 538 13:40:39 -657.305495 0.3243 BFGS: 539 13:40:39 -657.305685 0.3265 BFGS: 540 13:40:39 -657.305830 0.3318 BFGS: 541 13:40:39 -657.305904 0.3377 BFGS: 542 13:40:39 -657.305944 0.3360 BFGS: 543 13:40:39 -657.305971 0.3336 BFGS: 544 13:40:39 -657.305991 0.3275 BFGS: 545 13:40:39 -657.306012 0.3228 BFGS: 546 13:40:39 -657.306046 0.3157 BFGS: 547 13:40:39 -657.306122 0.3089 BFGS: 548 13:40:39 -657.306282 0.3093 BFGS: 549 13:40:39 -657.306550 0.3248 BFGS: 550 13:40:39 -657.306824 0.3590 BFGS: 551 13:40:39 -657.306959 0.3851 BFGS: 552 13:40:39 -657.306996 0.3906 BFGS: 553 13:40:39 -657.307012 0.3870 BFGS: 554 13:40:40 -657.307028 0.3787 BFGS: 555 13:40:40 -657.307038 0.3706 BFGS: 556 13:40:40 -657.307047 0.3627 BFGS: 557 13:40:40 -657.307052 0.3595 BFGS: 558 13:40:40 -657.307055 0.3556 BFGS: 559 13:40:40 -657.307056 0.3555 BFGS: 560 13:40:40 -657.307050 0.3550 BFGS: 561 13:40:40 -657.307060 0.3545 BFGS: 562 13:40:40 -657.307062 0.3546 BFGS: 563 13:40:40 -657.307085 0.3583 BFGS: 564 13:40:40 -657.307122 0.3618 BFGS: 565 13:40:40 -657.307198 0.3692 BFGS: 566 13:40:40 -657.307427 0.3832 BFGS: 567 13:40:40 -657.307912 0.4032 BFGS: 568 13:40:40 -657.309003 0.4246 BFGS: 569 13:40:40 -657.310973 0.4206 BFGS: 570 13:40:40 -657.313619 0.3576 BFGS: 571 13:40:40 -657.316017 0.2471 BFGS: 572 13:40:40 -657.317653 0.1178 BFGS: 573 13:40:41 -657.318425 0.0420 BFGS: 574 13:40:41 -657.318575 0.0301 BFGS: 575 13:40:42 -657.318622 0.0184 BFGS: 576 13:40:42 -657.318629 0.0081 BFGS: 577 13:40:42 -657.318631 0.0038 BFGS: 578 13:40:43 -657.318632 0.0018 BFGS: 579 13:40:43 -657.318632 0.0008 BFGS: 580 13:40:44 -657.318632 0.0003 BFGS: 581 13:40:44 -657.318632 0.0001 BFGS: 582 13:40:44 -657.318632 0.0001 BFGS: 583 13:40:45 -657.318632 0.0000 BFGS: 584 13:40:45 -657.318632 0.0000 BFGS: 585 13:40:46 -657.318632 0.0000 BFGS: 586 13:40:46 -657.318632 0.0000 BFGS: 587 13:40:46 -657.318632 0.0000 BFGS: 588 13:40:47 -657.318632 0.0000 BFGS: 589 13:40:47 -657.318632 0.0000 BFGS: 590 13:40:47 -657.318632 0.0000 Minimization converged after 590 steps. Maximum force component: 7.59261734471143e-09 eV/Angstrom Maximum stress component: 5.486075092067964e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.88837393 0.73479449 0.42866609] [0.11162607 0.26520551 0.57133391] [0.04077784 0.59060125 0.43944042] [0.95922216 0.40939875 0.56055958] [0.55083627 0.56209786 0.97693195] [0.44916373 0.43790214 0.02306805] [0.89957484 0.60311757 0.25495545] [0.10042516 0.39688243 0.74504455] [0.08014114 0.54010853 0.63639845] [0.91985886 0.45989147 0.36360155] [0.81124914 0.76929531 0.6063007 ] [0.18875086 0.23070469 0.3936993 ] [0.89207448 0.59009862 0.53238264] [0.10792552 0.40990138 0.46761736] [0.73452448 0.87909146 0.45173262] [0.26547552 0.12090854 0.54826738] [0.57603483 0.74792939 0.02927031] [0.42396517 0.25207061 0.97072969] [0.00806428 0.72059995 0.62185031] [0.99193572 0.27940005 0.37814969] [0.9196544 0.89264982 0.57158009] [0.0803456 0.10735018 0.42841991] [0.57123013 0.97166511 0.75481852] [0.42876987 0.02833489 0.24518148] [0.87215115 0.89738248 0.1667908 ] [0.12784885 0.10261752 0.8332092 ] [0.23072736 0.71722965 0.93555106] [0.76927264 0.28277035 0.06444894] [0.23022619 0.80358631 0.47901048] [0.76977381 0.19641369 0.52098952] [0.81467861 0.57235265 0.83316979] [0.18532139 0.42764735 0.16683021] [0.59429 0.60906522 0.33915367] [0.40571 0.39093478 0.66084633]] cellpar = Cell([[6.566366747757862, 1.3208168064511467, 1.0045903557151925], [0.01734931038277322, 7.074223953399963, -0.29206979930135274], [-2.182372368851992, -0.909348196393998, 5.806307471088882]]) forces = [[ 1.01060406e-09 -2.17994400e-09 -2.36038970e-09] [-1.01060406e-09 2.17994400e-09 2.36038970e-09] [-7.35730078e-10 7.02086173e-09 3.13329277e-09] [ 7.35730078e-10 -7.02086173e-09 -3.13329277e-09] [-2.34215508e-09 2.22499772e-09 1.63855495e-09] [ 2.34215508e-09 -2.22499772e-09 -1.63855495e-09] [ 3.88076766e-10 1.42625845e-09 -3.54716207e-09] [-3.88076766e-10 -1.42625845e-09 3.54716207e-09] [-1.26702275e-09 7.59261734e-09 2.80254877e-09] [ 1.26702275e-09 -7.59261734e-09 -2.80254877e-09] [ 5.12814745e-09 3.11022339e-09 -3.53331983e-09] [-5.12814745e-09 -3.11022339e-09 3.53331983e-09] [ 1.80470685e-09 -1.72098175e-09 3.16602333e-09] [-1.80470685e-09 1.72098175e-09 -3.16602333e-09] [ 5.34343018e-09 -3.45450758e-09 2.90791852e-09] [-5.34343018e-09 3.45450758e-09 -2.90791852e-09] [-1.32047336e-09 -1.53505832e-09 1.75067488e-09] [ 1.32047336e-09 1.53505832e-09 -1.75067488e-09] [-1.18577570e-09 -3.97198004e-09 -3.72260842e-09] [ 1.18577570e-09 3.97198004e-09 3.72260842e-09] [-3.78410172e-09 3.82303984e-09 1.41800460e-09] [ 3.78410172e-09 -3.82303984e-09 -1.41800460e-09] [-4.47108464e-09 1.34006397e-09 6.44789816e-10] [ 4.47108464e-09 -1.34006397e-09 -6.44789816e-10] [-1.63720356e-09 6.55055855e-10 1.89237818e-09] [ 1.63720356e-09 -6.55055855e-10 -1.89237818e-09] [ 1.48294145e-09 -4.51510857e-10 -2.73638907e-09] [-1.48294145e-09 4.51510857e-10 2.73638907e-09] [-1.30852464e-09 -7.01465304e-09 5.89802251e-10] [ 1.30852464e-09 7.01465304e-09 -5.89802251e-10] [ 2.60459533e-09 -2.30686786e-09 -1.56146242e-09] [-2.60459533e-09 2.30686786e-09 1.56146242e-09] [-5.10290293e-10 2.39610983e-09 -3.44783141e-09] [ 5.10290293e-10 -2.39610983e-09 3.44783141e-09]] stress = [ 5.36603418e-11 -5.48607509e-11 -3.62797227e-11 -1.92445841e-11 9.58932244e-12 7.29730993e-13] energy per atom = -19.33290094334115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0