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: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== 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 13:53:55 -197.345794 3.4594 BFGS: 1 13:53:55 -199.245771 3.0714 BFGS: 2 13:53:55 -200.834473 2.7043 BFGS: 3 13:53:55 -202.156727 2.3589 BFGS: 4 13:53:55 -203.244693 2.0254 BFGS: 5 13:53:55 -204.132708 1.9782 BFGS: 6 13:53:55 -204.819854 1.9213 BFGS: 7 13:53:55 -205.318570 1.8585 BFGS: 8 13:53:55 -205.701195 1.7960 BFGS: 9 13:53:55 -206.011133 1.7424 BFGS: 10 13:53:55 -206.278593 1.6953 BFGS: 11 13:53:55 -206.515330 1.6554 BFGS: 12 13:53:55 -206.730662 1.5956 BFGS: 13 13:53:55 -206.929035 1.5368 BFGS: 14 13:53:55 -207.115460 1.4737 BFGS: 15 13:53:56 -207.292228 1.4095 BFGS: 16 13:53:56 -207.460496 1.3393 BFGS: 17 13:53:56 -207.621850 1.2697 BFGS: 18 13:53:56 -207.777418 1.2043 BFGS: 19 13:53:56 -207.926836 1.1469 BFGS: 20 13:53:56 -208.073276 1.0819 BFGS: 21 13:53:56 -208.214929 1.0142 BFGS: 22 13:53:56 -208.351869 0.9458 BFGS: 23 13:53:56 -208.483741 0.8814 BFGS: 24 13:53:56 -208.611204 0.8197 BFGS: 25 13:53:56 -208.735180 0.7628 BFGS: 26 13:53:56 -208.856827 0.7870 BFGS: 27 13:53:56 -208.978024 0.9133 BFGS: 28 13:53:56 -209.100355 1.0539 BFGS: 29 13:53:56 -209.223249 1.1809 BFGS: 30 13:53:56 -209.343487 1.1964 BFGS: 31 13:53:56 -209.459119 1.1571 BFGS: 32 13:53:56 -209.568448 1.0931 BFGS: 33 13:53:56 -209.670564 0.9826 BFGS: 34 13:53:57 -209.764849 0.8327 BFGS: 35 13:53:57 -209.852090 0.6772 BFGS: 36 13:53:57 -209.931599 0.6330 BFGS: 37 13:53:57 -210.010910 0.5636 BFGS: 38 13:53:57 -210.098320 0.5198 BFGS: 39 13:53:57 -210.199753 0.4929 BFGS: 40 13:53:57 -210.322625 0.6107 BFGS: 41 13:53:57 -210.406671 0.6638 BFGS: 42 13:53:57 -210.494018 0.7449 BFGS: 43 13:53:57 -210.656606 1.0593 BFGS: 44 13:53:57 -210.808327 1.1176 BFGS: 45 13:53:57 -210.901359 0.6567 BFGS: 46 13:53:57 -210.973242 0.4949 BFGS: 47 13:53:57 -211.022615 0.5554 BFGS: 48 13:53:57 -211.114593 0.4988 BFGS: 49 13:53:57 -211.177198 0.4081 BFGS: 50 13:53:57 -211.221948 0.4414 BFGS: 51 13:53:57 -211.272848 0.4693 BFGS: 52 13:53:57 -211.323263 0.3970 BFGS: 53 13:53:58 -211.379490 0.4579 BFGS: 54 13:53:58 -211.431933 0.4693 BFGS: 55 13:53:58 -211.476674 0.3849 BFGS: 56 13:53:58 -211.503279 0.2918 BFGS: 57 13:53:58 -211.532323 0.2796 BFGS: 58 13:53:58 -211.562003 0.4272 BFGS: 59 13:53:58 -211.590339 0.3917 BFGS: 60 13:53:58 -211.613185 0.2852 BFGS: 61 13:53:59 -211.636182 0.2902 BFGS: 62 13:53:59 -211.657444 0.2955 BFGS: 63 13:53:59 -211.681142 0.2535 BFGS: 64 13:53:59 -211.699939 0.2471 BFGS: 65 13:53:59 -211.715571 0.2216 BFGS: 66 13:53:59 -211.726410 0.1556 BFGS: 67 13:53:59 -211.732640 0.1470 BFGS: 68 13:53:59 -211.740743 0.1427 BFGS: 69 13:53:59 -211.746793 0.1196 BFGS: 70 13:54:00 -211.749949 0.1417 BFGS: 71 13:54:00 -211.753664 0.1366 BFGS: 72 13:54:00 -211.756498 0.0924 BFGS: 73 13:54:00 -211.758429 0.0598 BFGS: 74 13:54:00 -211.759463 0.0565 BFGS: 75 13:54:00 -211.760273 0.0515 BFGS: 76 13:54:00 -211.761017 0.0425 BFGS: 77 13:54:00 -211.761609 0.0344 BFGS: 78 13:54:00 -211.762015 0.0331 BFGS: 79 13:54:00 -211.762416 0.0369 BFGS: 80 13:54:00 -211.762823 0.0302 BFGS: 81 13:54:00 -211.763118 0.0283 BFGS: 82 13:54:00 -211.763362 0.0166 BFGS: 83 13:54:00 -211.763461 0.0175 BFGS: 84 13:54:01 -211.763606 0.0227 BFGS: 85 13:54:01 -211.763720 0.0207 BFGS: 86 13:54:01 -211.763827 0.0239 BFGS: 87 13:54:01 -211.763912 0.0218 BFGS: 88 13:54:01 -211.764008 0.0150 BFGS: 89 13:54:01 -211.764112 0.0179 BFGS: 90 13:54:01 -211.764222 0.0193 BFGS: 91 13:54:01 -211.764332 0.0234 BFGS: 92 13:54:01 -211.764453 0.0208 BFGS: 93 13:54:02 -211.764594 0.0187 BFGS: 94 13:54:02 -211.764750 0.0227 BFGS: 95 13:54:02 -211.764910 0.0241 BFGS: 96 13:54:02 -211.765068 0.0258 BFGS: 97 13:54:02 -211.765222 0.0234 BFGS: 98 13:54:02 -211.765365 0.0211 BFGS: 99 13:54:03 -211.765501 0.0233 BFGS: 100 13:54:03 -211.765644 0.0231 BFGS: 101 13:54:03 -211.765798 0.0256 BFGS: 102 13:54:03 -211.765955 0.0197 BFGS: 103 13:54:03 -211.766097 0.0210 BFGS: 104 13:54:03 -211.766217 0.0193 BFGS: 105 13:54:03 -211.766338 0.0171 BFGS: 106 13:54:03 -211.766467 0.0185 BFGS: 107 13:54:03 -211.766566 0.0160 BFGS: 108 13:54:03 -211.766633 0.0170 BFGS: 109 13:54:03 -211.766696 0.0153 BFGS: 110 13:54:04 -211.766761 0.0162 BFGS: 111 13:54:04 -211.766820 0.0127 BFGS: 112 13:54:04 -211.766863 0.0101 BFGS: 113 13:54:04 -211.766895 0.0104 BFGS: 114 13:54:04 -211.766922 0.0074 BFGS: 115 13:54:04 -211.766939 0.0060 BFGS: 116 13:54:04 -211.766950 0.0062 BFGS: 117 13:54:04 -211.766958 0.0053 BFGS: 118 13:54:04 -211.766967 0.0055 BFGS: 119 13:54:04 -211.766974 0.0043 BFGS: 120 13:54:04 -211.766977 0.0036 BFGS: 121 13:54:04 -211.766980 0.0034 BFGS: 122 13:54:04 -211.766982 0.0033 BFGS: 123 13:54:04 -211.766984 0.0033 BFGS: 124 13:54:05 -211.766986 0.0032 BFGS: 125 13:54:05 -211.766987 0.0032 BFGS: 126 13:54:05 -211.766988 0.0030 BFGS: 127 13:54:05 -211.766990 0.0029 BFGS: 128 13:54:05 -211.766992 0.0022 BFGS: 129 13:54:05 -211.766993 0.0019 BFGS: 130 13:54:05 -211.766995 0.0019 BFGS: 131 13:54:05 -211.766996 0.0028 BFGS: 132 13:54:05 -211.766997 0.0026 BFGS: 133 13:54:05 -211.766998 0.0013 BFGS: 134 13:54:05 -211.766999 0.0012 BFGS: 135 13:54:05 -211.766999 0.0012 BFGS: 136 13:54:05 -211.767000 0.0015 BFGS: 137 13:54:05 -211.767000 0.0009 BFGS: 138 13:54:06 -211.767000 0.0004 BFGS: 139 13:54:06 -211.767000 0.0004 BFGS: 140 13:54:06 -211.767000 0.0005 BFGS: 141 13:54:06 -211.767000 0.0005 BFGS: 142 13:54:06 -211.767000 0.0003 BFGS: 143 13:54:06 -211.767000 0.0003 BFGS: 144 13:54:06 -211.767000 0.0003 BFGS: 145 13:54:06 -211.767000 0.0004 BFGS: 146 13:54:06 -211.767000 0.0003 BFGS: 147 13:54:06 -211.767000 0.0002 BFGS: 148 13:54:06 -211.767000 0.0002 BFGS: 149 13:54:06 -211.767000 0.0003 BFGS: 150 13:54:06 -211.767000 0.0003 BFGS: 151 13:54:06 -211.767000 0.0002 BFGS: 152 13:54:06 -211.767000 0.0001 BFGS: 153 13:54:06 -211.767000 0.0001 BFGS: 154 13:54:06 -211.767000 0.0001 BFGS: 155 13:54:06 -211.767000 0.0001 BFGS: 156 13:54:07 -211.767000 0.0001 BFGS: 157 13:54:07 -211.767000 0.0000 BFGS: 158 13:54:07 -211.767000 0.0000 BFGS: 159 13:54:07 -211.767000 0.0000 BFGS: 160 13:54:07 -211.767000 0.0000 BFGS: 161 13:54:07 -211.767000 0.0000 BFGS: 162 13:54:07 -211.767000 0.0000 BFGS: 163 13:54:07 -211.767000 0.0000 BFGS: 164 13:54:07 -211.767000 0.0000 BFGS: 165 13:54:07 -211.767000 0.0000 BFGS: 166 13:54:07 -211.767000 0.0000 BFGS: 167 13:54:07 -211.767000 0.0000 BFGS: 168 13:54:07 -211.767000 0.0000 BFGS: 169 13:54:07 -211.767000 0.0000 BFGS: 170 13:54:07 -211.767000 0.0000 BFGS: 171 13:54:08 -211.767000 0.0000 BFGS: 172 13:54:08 -211.767000 0.0000 BFGS: 173 13:54:08 -211.767000 0.0000 BFGS: 174 13:54:08 -211.767000 0.0000 BFGS: 175 13:54:08 -211.767000 0.0000 BFGS: 176 13:54:08 -211.767000 0.0000 BFGS: 177 13:54:08 -211.767000 0.0000 BFGS: 178 13:54:08 -211.767000 0.0000 BFGS: 179 13:54:08 -211.767000 0.0000 BFGS: 180 13:54:08 -211.767000 0.0000 BFGS: 181 13:54:08 -211.767000 0.0000 BFGS: 182 13:54:08 -211.767000 0.0000 BFGS: 183 13:54:08 -211.767000 0.0000 BFGS: 184 13:54:08 -211.767000 0.0000 BFGS: 185 13:54:08 -211.767000 0.0000 BFGS: 186 13:54:09 -211.767000 0.0000 BFGS: 187 13:54:09 -211.767000 0.0000 BFGS: 188 13:54:09 -211.767000 0.0000 BFGS: 189 13:54:09 -211.767000 0.0000 BFGS: 190 13:54:09 -211.767000 0.0000 BFGS: 191 13:54:09 -211.767000 0.0000 BFGS: 192 13:54:09 -211.767000 0.0000 BFGS: 193 13:54:09 -211.767000 0.0000 BFGS: 194 13:54:09 -211.767000 0.0000 BFGS: 195 13:54:09 -211.767000 0.0000 BFGS: 196 13:54:09 -211.767000 0.0000 BFGS: 197 13:54:09 -211.767000 0.0000 BFGS: 198 13:54:09 -211.767000 0.0000 BFGS: 199 13:54:09 -211.767000 0.0000 BFGS: 200 13:54:10 -211.767000 0.0000 BFGS: 201 13:54:10 -211.767000 0.0000 BFGS: 202 13:54:10 -211.767000 0.0000 BFGS: 203 13:54:10 -211.767000 0.0000 BFGS: 204 13:54:10 -211.767000 0.0000 BFGS: 205 13:54:10 -211.767000 0.0000 BFGS: 206 13:54:10 -211.767000 0.0000 BFGS: 207 13:54:10 -211.767000 0.0000 BFGS: 208 13:54:10 -211.767000 0.0000 BFGS: 209 13:54:10 -211.767000 0.0000 BFGS: 210 13:54:10 -211.767000 0.0000 BFGS: 211 13:54:10 -211.767000 0.0000 BFGS: 212 13:54:10 -211.767000 0.0000 BFGS: 213 13:54:10 -211.767000 0.0000 BFGS: 214 13:54:10 -211.767000 0.0000 BFGS: 215 13:54:10 -211.767000 0.0000 BFGS: 216 13:54:10 -211.767000 0.0000 BFGS: 217 13:54:10 -211.767000 0.0000 BFGS: 218 13:54:10 -211.767000 0.0000 BFGS: 219 13:54:10 -211.767000 0.0000 BFGS: 220 13:54:10 -211.767000 0.0000 BFGS: 221 13:54:10 -211.767000 0.0000 BFGS: 222 13:54:10 -211.767000 0.0000 BFGS: 223 13:54:10 -211.767000 0.0000 BFGS: 224 13:54:11 -211.767000 0.0000 BFGS: 225 13:54:11 -211.767000 0.0000 BFGS: 226 13:54:11 -211.767000 0.0000 BFGS: 227 13:54:11 -211.767000 0.0000 BFGS: 228 13:54:11 -211.767000 0.0000 BFGS: 229 13:54:11 -211.767000 0.0000 BFGS: 230 13:54:11 -211.767000 0.0000 BFGS: 231 13:54:11 -211.767000 0.0000 BFGS: 232 13:54:11 -211.767000 0.0000 Minimization converged after 232 steps. Maximum force component: 9.710973165126255e-09 eV/Angstrom Maximum stress component: 3.5667038115110977e-10 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 = [[0.47247615 0.88662431 0.67447119] [0.52752385 0.11337569 0.32552881] [0.25411032 0.52597905 0.45809051] [0.74588968 0.47402095 0.54190949] [0.48713959 0.55415018 0.17712883] [0.51286041 0.44584982 0.82287117] [0.95766259 0.61644321 0.09376308] [0.04233741 0.38355679 0.90623692] [0.18158729 0.64826734 0.81641038] [0.81841271 0.35173266 0.18358962] [0.66189072 0.71326409 0.73696076] [0.33810928 0.28673591 0.26303924] [0.99795661 0.72888053 0.43078832] [0.00204339 0.27111947 0.56921168] [0.51564445 0.77947724 0.30691248] [0.48435555 0.22052276 0.69308752] [0.63622565 0.84950956 0.09085857] [0.36377435 0.15049044 0.90914143] [0.10615745 0.90948307 0.01887427] [0.89384255 0.09051693 0.98112573] [0.92997279 0.96632506 0.61301581] [0.07002721 0.03367494 0.38698419] [0.77894867 0.89993317 0.84731466] [0.22105133 0.10006683 0.15268534] [0.77461627 0.89716975 0.34510232] [0.22538373 0.10283025 0.65489768] [0.2910735 0.73105985 0.08853094] [0.7089265 0.26894015 0.91146906] [0.29190534 0.71585058 0.60913091] [0.70809466 0.28414942 0.39086909] [0.86985048 0.54432332 0.82217035] [0.13014952 0.45567668 0.17782965] [0.88026207 0.52883312 0.33046617] [0.11973793 0.47116688 0.66953383]] cellpar = Cell([[5.355518642574946, 0.07801424259274643, -0.1004558492160589], [-1.4771939439413544, 9.195347190215312, -0.36671345420739343], [-2.3007247383292633, -0.5999993653030931, 6.77467166244596]]) forces = [[ 9.29091197e-10 1.05875572e-09 1.88974242e-10] [-9.29091197e-10 -1.05875572e-09 -1.88974242e-10] [ 2.49627891e-09 1.16753758e-09 -9.64360868e-09] [-2.49627891e-09 -1.16753758e-09 9.64360868e-09] [ 8.56775718e-09 1.70286027e-10 -8.66843536e-10] [-8.56775718e-09 -1.70286027e-10 8.66843536e-10] [ 9.71097317e-09 -1.15681861e-09 -6.89026481e-10] [-9.71097317e-09 1.15681861e-09 6.89026481e-10] [ 8.43956212e-10 -2.34723994e-09 -2.43143451e-09] [-8.43956212e-10 2.34723994e-09 2.43143451e-09] [-2.91734173e-09 -1.82005344e-11 4.26553894e-09] [ 2.91734173e-09 1.82005344e-11 -4.26553894e-09] [-5.27723127e-09 -1.11027052e-09 1.10147530e-09] [ 5.27723127e-09 1.11027052e-09 -1.10147530e-09] [ 1.39371372e-09 -3.18986796e-09 2.29800306e-09] [-1.39371372e-09 3.18986796e-09 -2.29800306e-09] [ 3.92743448e-09 -2.31906869e-09 -2.23879153e-09] [-3.92743448e-09 2.31906869e-09 2.23879153e-09] [-2.73780093e-09 -1.59260946e-09 2.25122575e-09] [ 2.73780093e-09 1.59260946e-09 -2.25122575e-09] [-5.22310762e-09 -4.06845177e-11 -3.36263045e-09] [ 5.22310762e-09 4.06845177e-11 3.36263045e-09] [-3.94388584e-09 2.92268502e-09 -2.01048894e-09] [ 3.94388584e-09 -2.92268502e-09 2.01048894e-09] [-3.29723721e-10 2.53739986e-09 -8.73105272e-10] [ 3.29723721e-10 -2.53739986e-09 8.73105272e-10] [ 4.20712104e-09 -5.42967040e-10 1.70744624e-10] [-4.20712104e-09 5.42967040e-10 -1.70744624e-10] [-2.61791389e-11 -1.05146753e-09 -5.93619803e-10] [ 2.61791389e-11 1.05146753e-09 5.93619803e-10] [-3.98637697e-09 -1.36701220e-09 -4.88437390e-09] [ 3.98637697e-09 1.36701220e-09 4.88437390e-09] [ 1.15103674e-09 2.96267788e-09 2.29418315e-09] [-1.15103674e-09 -2.96267788e-09 -2.29418315e-09]] stress = [ 3.56670381e-10 1.23741608e-10 1.36606349e-10 -1.38565842e-10 -1.76982074e-11 -2.30775850e-11] energy per atom = -6.228441185199059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0