element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1788223', '2.8147625', '0.3506752', '0.55220751'] Parameter values for parameter set 1: ['5.3006375', '2.578478', '0.34228728', '0.56525194'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.69779249 0. 0.25 ] [0. 0. 0.8506752 ]] spacegroup = 167 cell = [[5.1788, 0, 0], [-2.5894, 4.4849723611189, 0], [0, 0, 14.5772]] ========================================= Step Time Energy fmax BFGS: 0 18:10:13 -168.774606 4.3304 BFGS: 1 18:10:13 -171.127808 4.2957 BFGS: 2 18:10:13 -173.059946 4.2316 BFGS: 3 18:10:13 -174.661312 4.1349 BFGS: 4 18:10:13 -176.007247 4.0188 BFGS: 5 18:10:13 -177.148210 3.8917 BFGS: 6 18:10:13 -178.123692 3.7570 BFGS: 7 18:10:13 -178.964693 3.6162 BFGS: 8 18:10:13 -179.699129 3.5011 BFGS: 9 18:10:13 -180.347713 3.3817 BFGS: 10 18:10:13 -180.927979 3.2582 BFGS: 11 18:10:13 -181.452321 3.1310 BFGS: 12 18:10:13 -181.929788 3.0009 BFGS: 13 18:10:13 -182.367132 2.8680 BFGS: 14 18:10:13 -182.769461 2.7324 BFGS: 15 18:10:13 -183.140719 2.5944 BFGS: 16 18:10:13 -183.484017 2.4542 BFGS: 17 18:10:13 -183.801520 2.3100 BFGS: 18 18:10:13 -184.090658 2.1601 BFGS: 19 18:10:13 -184.353358 2.0087 BFGS: 20 18:10:13 -184.590516 1.8284 BFGS: 21 18:10:13 -184.804667 1.6509 BFGS: 22 18:10:13 -184.998826 1.4759 BFGS: 23 18:10:13 -185.174930 1.3034 BFGS: 24 18:10:13 -185.334170 1.1333 BFGS: 25 18:10:13 -185.477260 0.9656 BFGS: 26 18:10:13 -185.604355 0.7982 BFGS: 27 18:10:13 -185.713951 0.6274 BFGS: 28 18:10:13 -185.805357 0.4585 BFGS: 29 18:10:13 -185.878018 0.3711 BFGS: 30 18:10:13 -185.931109 0.2909 BFGS: 31 18:10:13 -185.963459 0.1764 BFGS: 32 18:10:13 -185.974252 0.1174 BFGS: 33 18:10:13 -185.981299 0.1066 BFGS: 34 18:10:13 -185.985862 0.0643 BFGS: 35 18:10:13 -185.987264 0.0234 BFGS: 36 18:10:13 -185.987390 0.0139 BFGS: 37 18:10:14 -185.987406 0.0126 BFGS: 38 18:10:14 -185.987422 0.0110 BFGS: 39 18:10:14 -185.987434 0.0072 BFGS: 40 18:10:14 -185.987443 0.0085 BFGS: 41 18:10:14 -185.987449 0.0084 BFGS: 42 18:10:14 -185.987453 0.0076 BFGS: 43 18:10:14 -185.987465 0.0048 BFGS: 44 18:10:14 -185.987475 0.0032 BFGS: 45 18:10:14 -185.987479 0.0010 BFGS: 46 18:10:14 -185.987480 0.0002 BFGS: 47 18:10:14 -185.987480 0.0000 BFGS: 48 18:10:14 -185.987480 0.0000 BFGS: 49 18:10:14 -185.987480 0.0000 BFGS: 50 18:10:14 -185.987480 0.0000 Minimization converged after 50 steps. Maximum force component: 2.3714448055730164e-10 eV/Angstrom Maximum stress component: 2.384070475920637e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.79135269e-01 3.47742915e-32 2.50000000e-01] [0.00000000e+00 6.79135269e-01 2.50000000e-01] [3.20864731e-01 3.20864731e-01 2.50000000e-01] [3.45801936e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.24686025e-02 5.83333333e-01] [9.87531398e-01 6.54198064e-01 5.83333333e-01] [1.24686025e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.45801936e-01 9.16666667e-01] [6.54198064e-01 9.87531398e-01 9.16666667e-01] [3.20864731e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 3.20864731e-01 7.50000000e-01] [6.79135269e-01 6.79135269e-01 7.50000000e-01] [9.87531398e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.54198064e-01 8.33333333e-02] [3.45801936e-01 1.24686025e-02 8.33333333e-02] [6.54198064e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.87531398e-01 4.16666667e-01] [1.24686025e-02 3.45801936e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.30665133e-01] [1.00000000e+00 1.00000000e+00 6.69334867e-01] [6.66666667e-01 3.33333333e-01 1.63998466e-01] [6.66666667e-01 3.33333333e-01 2.66820061e-03] [3.33333333e-01 6.66666667e-01 4.97331799e-01] [3.33333333e-01 6.66666667e-01 3.36001534e-01] [1.00000000e+00 1.99371441e-17 1.69334867e-01] [1.00000000e+00 2.95714342e-17 3.30665133e-01] [6.66666667e-01 3.33333333e-01 5.02668201e-01] [6.66666667e-01 3.33333333e-01 6.63998466e-01] [3.33333333e-01 6.66666667e-01 8.36001534e-01] [3.33333333e-01 6.66666667e-01 9.97331799e-01]] cellpar = Cell([[4.911484565459088, 2.0560345579704705e-17, -2.565277320092473e-16], [-2.455742282729544, 4.2534704039827425, -4.986654089314787e-16], [-7.250049956977298e-16, -1.2038166340538088e-15, 13.998853931552937]]) forces = [[ 1.28811105e-10 5.39971777e-28 -6.72692634e-27] [-6.44055524e-11 1.11553689e-10 -1.30780766e-26] [-6.44055524e-11 -1.11553689e-10 1.98058992e-26] [ 1.28811105e-10 5.39226133e-28 -6.72936120e-27] [-6.44055524e-11 1.11553689e-10 -1.30780239e-26] [-6.44055524e-11 -1.11553689e-10 1.98062347e-26] [ 1.28811105e-10 5.39971777e-28 -6.72644704e-27] [-6.44055524e-11 1.11553689e-10 -1.30782539e-26] [-6.44055524e-11 -1.11553689e-10 1.98057746e-26] [-1.28811105e-10 -5.38480490e-28 6.72790412e-27] [ 6.44055524e-11 -1.11553689e-10 1.30782539e-26] [ 6.44055524e-11 1.11553689e-10 -1.98063114e-26] [-1.28811105e-10 -5.39971777e-28 6.72905445e-27] [ 6.44055524e-11 -1.11553689e-10 1.30782539e-26] [ 6.44055524e-11 1.11553689e-10 -1.98082286e-26] [-1.28811105e-10 -5.37921257e-28 6.72769323e-27] [ 6.44055524e-11 -1.11553689e-10 1.30786374e-26] [ 6.44055524e-11 1.11553689e-10 -1.98070783e-26] [-1.22820016e-26 -2.03926159e-26 2.37144481e-10] [ 1.22816787e-26 2.03931751e-26 -2.37144481e-10] [-1.22818402e-26 -2.03927091e-26 2.37144481e-10] [ 1.22816787e-26 2.03928023e-26 -2.37144481e-10] [-1.22816787e-26 -2.03928023e-26 2.37144481e-10] [ 1.22816249e-26 2.03927091e-26 -2.37144481e-10] [ 1.22817863e-26 2.03929887e-26 -2.37144481e-10] [-1.22814635e-26 -2.03929887e-26 2.37144481e-10] [ 1.22818065e-26 2.03930586e-26 -2.37144481e-10] [-1.22815442e-26 -2.03930353e-26 2.37144481e-10] [ 1.22817863e-26 2.03929887e-26 -2.37144481e-10] [-1.22814097e-26 -2.03930819e-26 2.37144481e-10]] stress = [ 2.38407048e-11 2.38407048e-11 -2.35090150e-11 -2.52300521e-25 -8.69024931e-26 -2.88536415e-27] energy per atom = -6.199582652317356 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.68474806 0. 0.25 ] [0. 0. 0.84228728]] spacegroup = 167 cell = [[5.3006, 0, 0], [-2.6503, 4.5904542552998, 0], [0, 0, 13.6676]] ========================================= Step Time Energy fmax BFGS: 0 18:10:15 -171.385499 5.7237 BFGS: 1 18:10:15 -172.291785 5.6134 BFGS: 2 18:10:15 -173.099799 5.4985 BFGS: 3 18:10:15 -173.841341 5.3800 BFGS: 4 18:10:15 -174.532110 5.2579 BFGS: 5 18:10:15 -175.181260 5.1324 BFGS: 6 18:10:15 -175.794745 5.0034 BFGS: 7 18:10:15 -176.376817 4.8763 BFGS: 8 18:10:15 -176.932288 4.7610 BFGS: 9 18:10:15 -177.464508 4.6430 BFGS: 10 18:10:15 -177.975912 4.5227 BFGS: 11 18:10:15 -178.467938 4.3980 BFGS: 12 18:10:15 -178.939297 4.2676 BFGS: 13 18:10:15 -179.389834 4.1350 BFGS: 14 18:10:15 -179.820987 4.0004 BFGS: 15 18:10:15 -180.233836 3.8640 BFGS: 16 18:10:15 -180.629203 3.7261 BFGS: 17 18:10:15 -181.007727 3.5866 BFGS: 18 18:10:15 -181.369910 3.4459 BFGS: 19 18:10:15 -181.716150 3.3039 BFGS: 20 18:10:15 -182.046776 3.1608 BFGS: 21 18:10:15 -182.362062 3.0170 BFGS: 22 18:10:15 -182.662251 2.8723 BFGS: 23 18:10:15 -182.947560 2.7274 BFGS: 24 18:10:15 -183.218224 2.5826 BFGS: 25 18:10:15 -183.474470 2.4379 BFGS: 26 18:10:15 -183.716508 2.2935 BFGS: 27 18:10:15 -183.944555 2.1496 BFGS: 28 18:10:15 -184.158830 2.0063 BFGS: 29 18:10:15 -184.359561 1.8639 BFGS: 30 18:10:15 -184.547040 1.7235 BFGS: 31 18:10:15 -184.721200 1.5716 BFGS: 32 18:10:15 -184.880320 1.4101 BFGS: 33 18:10:15 -185.024778 1.2514 BFGS: 34 18:10:15 -185.155205 1.0956 BFGS: 35 18:10:15 -185.272194 0.9429 BFGS: 36 18:10:15 -185.376331 0.8773 BFGS: 37 18:10:15 -185.468206 0.8995 BFGS: 38 18:10:15 -185.548733 0.9015 BFGS: 39 18:10:15 -185.619515 0.8836 BFGS: 40 18:10:16 -185.680949 0.8591 BFGS: 41 18:10:16 -185.733302 0.8302 BFGS: 42 18:10:16 -185.776889 0.7960 BFGS: 43 18:10:16 -185.812106 0.7555 BFGS: 44 18:10:16 -185.839516 0.7063 BFGS: 45 18:10:16 -185.860127 0.6440 BFGS: 46 18:10:16 -185.874383 0.5737 BFGS: 47 18:10:16 -185.887792 0.4960 BFGS: 48 18:10:16 -185.903627 0.4113 BFGS: 49 18:10:16 -185.922259 0.3205 BFGS: 50 18:10:16 -185.942580 0.2284 BFGS: 51 18:10:16 -185.962446 0.1446 BFGS: 52 18:10:16 -185.976189 0.1060 BFGS: 53 18:10:16 -185.980170 0.0944 BFGS: 54 18:10:16 -185.984255 0.0567 BFGS: 55 18:10:16 -185.986163 0.0416 BFGS: 56 18:10:16 -185.987222 0.0174 BFGS: 57 18:10:16 -185.987451 0.0105 BFGS: 58 18:10:16 -185.987477 0.0026 BFGS: 59 18:10:16 -185.987479 0.0018 BFGS: 60 18:10:16 -185.987479 0.0013 BFGS: 61 18:10:16 -185.987480 0.0002 BFGS: 62 18:10:16 -185.987480 0.0001 BFGS: 63 18:10:16 -185.987480 0.0000 BFGS: 64 18:10:16 -185.987480 0.0000 BFGS: 65 18:10:16 -185.987480 0.0000 Minimization converged after 65 steps. Maximum force component: 4.133695713851029e-09 eV/Angstrom Maximum stress component: 2.1552759103215545e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.79135269e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 6.79135269e-01 2.50000000e-01] [3.20864731e-01 3.20864731e-01 2.50000000e-01] [3.45801936e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.24686024e-02 5.83333333e-01] [9.87531398e-01 6.54198064e-01 5.83333333e-01] [1.24686024e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.45801936e-01 9.16666667e-01] [6.54198064e-01 9.87531398e-01 9.16666667e-01] [3.20864731e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 3.20864731e-01 7.50000000e-01] [6.79135269e-01 6.79135269e-01 7.50000000e-01] [9.87531398e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.54198064e-01 8.33333333e-02] [3.45801936e-01 1.24686024e-02 8.33333333e-02] [6.54198064e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.87531398e-01 4.16666667e-01] [1.24686024e-02 3.45801936e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.30665133e-01] [1.00000000e+00 1.00000000e+00 6.69334867e-01] [6.66666667e-01 3.33333333e-01 1.63998466e-01] [6.66666667e-01 3.33333333e-01 2.66820063e-03] [3.33333333e-01 6.66666667e-01 4.97331799e-01] [3.33333333e-01 6.66666667e-01 3.36001534e-01] [1.00000000e+00 8.92804567e-18 1.69334867e-01] [1.00000000e+00 6.36283701e-17 3.30665133e-01] [6.66666667e-01 3.33333333e-01 5.02668201e-01] [6.66666667e-01 3.33333333e-01 6.63998466e-01] [3.33333333e-01 6.66666667e-01 8.36001534e-01] [3.33333333e-01 6.66666667e-01 9.97331799e-01]] cellpar = Cell([[4.9114845653225325, 5.010105528680696e-18, 1.5224142452961748e-16], [-2.4557422826612663, 4.253470403864478, 3.470944355673683e-16], [1.593627344732518e-17, 1.7686143437800988e-15, 13.998853931605957]]) forces = [[ 2.12522048e-09 2.16789419e-27 6.58729112e-26] [-1.06261024e-09 1.84049492e-09 1.50187873e-25] [-1.06261024e-09 -1.84049492e-09 -2.16062318e-25] [ 2.12522048e-09 2.16714855e-27 6.58764389e-26] [-1.06261024e-09 1.84049492e-09 1.50190021e-25] [-1.06261024e-09 -1.84049492e-09 -2.16063852e-25] [ 2.12522048e-09 2.16798740e-27 6.58749051e-26] [-1.06261024e-09 1.84049492e-09 1.50187567e-25] [-1.06261024e-09 -1.84049492e-09 -2.16064159e-25] [-2.12522048e-09 -2.16677573e-27 -6.58753077e-26] [ 1.06261024e-09 -1.84049492e-09 -1.50188410e-25] [ 1.06261024e-09 1.84049492e-09 2.16065002e-25] [-2.12522048e-09 -2.16789419e-27 -6.58739848e-26] [ 1.06261024e-09 -1.84049492e-09 -1.50191459e-25] [ 1.06261024e-09 1.84049492e-09 2.16063545e-25] [-2.12522048e-09 -2.16677573e-27 -6.58752119e-26] [ 1.06261024e-09 -1.84049492e-09 -1.50188180e-25] [ 1.06261024e-09 1.84049492e-09 2.16065156e-25] [ 4.70534879e-27 5.22250955e-25 4.13369571e-09] [-4.70525462e-27 -5.22251048e-25 -4.13369571e-09] [ 4.70544969e-27 5.22250815e-25 4.13369571e-09] [-4.70538915e-27 -5.22251002e-25 -4.13369571e-09] [ 4.70557749e-27 5.22250862e-25 4.13369571e-09] [-4.70552368e-27 -5.22250955e-25 -4.13369571e-09] [-4.70536225e-27 -5.22251235e-25 -4.13369571e-09] [ 4.70546987e-27 5.22251235e-25 4.13369571e-09] [-4.70522772e-27 -5.22251048e-25 -4.13369571e-09] [ 4.70571202e-27 5.22251048e-25 4.13369571e-09] [-4.70514700e-27 -5.22251235e-25 -4.13369571e-09] [ 4.70557749e-27 5.22251235e-25 4.13369571e-09]] stress = [-2.15527591e-10 -2.15527591e-10 -1.81125809e-10 -2.57816357e-25 -9.91260821e-26 8.10031590e-26] energy per atom = -6.199582652317334 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0